Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_n-octanol.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-69940.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= 69942. 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=n-octanol) ---------------------------------------------------------------------- 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=25,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00968 SCF Done: E(RAPFD) = -1794.26138544 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01879 -24.77323 -24.76152 -19.19512 -14.46307 Alpha occ. eigenvalues -- -14.39551 -14.39551 -14.37916 -14.36440 -10.30944 Alpha occ. eigenvalues -- -10.30531 -10.30066 -10.30024 -10.27717 -10.27143 Alpha occ. eigenvalues -- -10.26647 -10.26464 -10.26214 -10.26107 -10.25628 Alpha occ. eigenvalues -- -10.25328 -10.24660 -10.24617 -10.24454 -10.24389 Alpha occ. eigenvalues -- -10.23764 -10.23706 -10.23476 -10.23453 -10.23061 Alpha occ. eigenvalues -- -10.20850 -8.03521 -5.98167 -5.97797 -5.97530 Alpha occ. eigenvalues -- -1.25662 -1.25028 -1.10817 -1.06306 -1.01045 Alpha occ. eigenvalues -- -0.93452 -0.92979 -0.90229 -0.90030 -0.86665 Alpha occ. eigenvalues -- -0.84796 -0.83608 -0.82143 -0.79754 -0.78676 Alpha occ. eigenvalues -- -0.77648 -0.75926 -0.75169 -0.69291 -0.67959 Alpha occ. eigenvalues -- -0.66366 -0.65045 -0.64551 -0.64226 -0.62223 Alpha occ. eigenvalues -- -0.61071 -0.60903 -0.57880 -0.57643 -0.55949 Alpha occ. eigenvalues -- -0.55311 -0.55138 -0.53806 -0.53023 -0.51631 Alpha occ. eigenvalues -- -0.50524 -0.49468 -0.49293 -0.48513 -0.47905 Alpha occ. eigenvalues -- -0.47568 -0.47314 -0.46200 -0.45696 -0.45469 Alpha occ. eigenvalues -- -0.44906 -0.44656 -0.44397 -0.43851 -0.43666 Alpha occ. eigenvalues -- -0.42792 -0.42104 -0.41706 -0.41098 -0.39634 Alpha occ. eigenvalues -- -0.39491 -0.39070 -0.38971 -0.38157 -0.37837 Alpha occ. eigenvalues -- -0.37398 -0.36981 -0.36578 -0.35742 -0.35306 Alpha occ. eigenvalues -- -0.34748 -0.34334 -0.31530 -0.31251 -0.30190 Alpha occ. eigenvalues -- -0.29812 -0.29639 -0.29244 -0.28395 -0.27700 Alpha occ. eigenvalues -- -0.26938 -0.25404 -0.24433 Alpha virt. eigenvalues -- -0.06843 -0.03744 -0.02416 -0.01899 -0.00509 Alpha virt. eigenvalues -- 0.00887 0.01107 0.03053 0.03111 0.05484 Alpha virt. eigenvalues -- 0.08006 0.08816 0.09978 0.10249 0.10841 Alpha virt. eigenvalues -- 0.12026 0.12686 0.13451 0.13730 0.14278 Alpha virt. eigenvalues -- 0.15112 0.15191 0.15597 0.16097 0.16957 Alpha virt. eigenvalues -- 0.17196 0.17266 0.17712 0.18132 0.18296 Alpha virt. eigenvalues -- 0.18623 0.19585 0.19901 0.20558 0.21365 Alpha virt. eigenvalues -- 0.22436 0.22712 0.23210 0.23689 0.24673 Alpha virt. eigenvalues -- 0.25049 0.25853 0.26584 0.26937 0.28181 Alpha virt. eigenvalues -- 0.28610 0.29978 0.30259 0.30896 0.31769 Alpha virt. eigenvalues -- 0.32648 0.33187 0.33971 0.34964 0.36473 Alpha virt. eigenvalues -- 0.37110 0.38707 0.39185 0.39858 0.40425 Alpha virt. eigenvalues -- 0.43446 0.43503 0.44566 0.46655 0.47836 Alpha virt. eigenvalues -- 0.48950 0.49514 0.50204 0.50671 0.51411 Alpha virt. eigenvalues -- 0.51919 0.52960 0.53307 0.53462 0.54020 Alpha virt. eigenvalues -- 0.54087 0.54884 0.55261 0.55822 0.56283 Alpha virt. eigenvalues -- 0.56722 0.57208 0.57659 0.58160 0.58409 Alpha virt. eigenvalues -- 0.58630 0.59014 0.59279 0.59961 0.60060 Alpha virt. eigenvalues -- 0.60141 0.60799 0.61401 0.62023 0.62450 Alpha virt. eigenvalues -- 0.63558 0.63858 0.65199 0.65459 0.65836 Alpha virt. eigenvalues -- 0.65917 0.66322 0.66983 0.67858 0.68784 Alpha virt. eigenvalues -- 0.70148 0.70510 0.70977 0.71975 0.72724 Alpha virt. eigenvalues -- 0.73311 0.73946 0.74482 0.75344 0.76895 Alpha virt. eigenvalues -- 0.76983 0.77785 0.78300 0.78551 0.79018 Alpha virt. eigenvalues -- 0.79500 0.79774 0.80173 0.80759 0.81661 Alpha virt. eigenvalues -- 0.82122 0.82367 0.82648 0.82915 0.83918 Alpha virt. eigenvalues -- 0.84226 0.84417 0.85056 0.85499 0.86296 Alpha virt. eigenvalues -- 0.86999 0.87296 0.88096 0.88465 0.88580 Alpha virt. eigenvalues -- 0.89265 0.89696 0.90296 0.91027 0.91956 Alpha virt. eigenvalues -- 0.92523 0.92744 0.93733 0.94315 0.94778 Alpha virt. eigenvalues -- 0.95947 0.96424 0.96648 0.98180 0.99040 Alpha virt. eigenvalues -- 1.00277 1.00886 1.01795 1.02116 1.02360 Alpha virt. eigenvalues -- 1.04369 1.05693 1.06998 1.08649 1.10227 Alpha virt. eigenvalues -- 1.10922 1.11057 1.11379 1.12128 1.13410 Alpha virt. eigenvalues -- 1.13837 1.15492 1.16415 1.17544 1.18052 Alpha virt. eigenvalues -- 1.18917 1.20067 1.20724 1.21072 1.22202 Alpha virt. eigenvalues -- 1.22751 1.23723 1.25022 1.26795 1.26951 Alpha virt. eigenvalues -- 1.28242 1.29307 1.29673 1.30765 1.30895 Alpha virt. eigenvalues -- 1.32759 1.33242 1.34618 1.35075 1.35934 Alpha virt. eigenvalues -- 1.36549 1.36750 1.37177 1.37647 1.37758 Alpha virt. eigenvalues -- 1.38355 1.39156 1.40544 1.41041 1.42480 Alpha virt. eigenvalues -- 1.43218 1.43458 1.44302 1.45900 1.47019 Alpha virt. eigenvalues -- 1.47258 1.48525 1.49620 1.50126 1.50655 Alpha virt. eigenvalues -- 1.51226 1.51973 1.52362 1.53993 1.54609 Alpha virt. eigenvalues -- 1.55984 1.56990 1.59845 1.60758 1.62806 Alpha virt. eigenvalues -- 1.63863 1.66346 1.67372 1.68203 1.69577 Alpha virt. eigenvalues -- 1.70134 1.73623 1.74933 1.75269 1.75927 Alpha virt. eigenvalues -- 1.76629 1.77179 1.78092 1.79059 1.80014 Alpha virt. eigenvalues -- 1.80089 1.80511 1.81715 1.82117 1.83167 Alpha virt. eigenvalues -- 1.83470 1.84479 1.85326 1.86127 1.86949 Alpha virt. eigenvalues -- 1.87407 1.88580 1.88824 1.89987 1.90880 Alpha virt. eigenvalues -- 1.91679 1.92124 1.92676 1.93293 1.93690 Alpha virt. eigenvalues -- 1.94275 1.94384 1.95114 1.95821 1.96313 Alpha virt. eigenvalues -- 1.96498 1.97049 1.97504 1.98388 1.98999 Alpha virt. eigenvalues -- 2.00608 2.00936 2.02361 2.03349 2.05045 Alpha virt. eigenvalues -- 2.05311 2.06318 2.06677 2.07504 2.07994 Alpha virt. eigenvalues -- 2.09526 2.10112 2.10246 2.11252 2.11517 Alpha virt. eigenvalues -- 2.11982 2.13531 2.14500 2.15591 2.16210 Alpha virt. eigenvalues -- 2.17029 2.18204 2.21037 2.22529 2.22728 Alpha virt. eigenvalues -- 2.23170 2.24287 2.25296 2.26620 2.26754 Alpha virt. eigenvalues -- 2.27654 2.27993 2.28868 2.29668 2.30446 Alpha virt. eigenvalues -- 2.30880 2.32300 2.32518 2.33188 2.33580 Alpha virt. eigenvalues -- 2.35309 2.35505 2.36319 2.36855 2.37378 Alpha virt. eigenvalues -- 2.39221 2.39592 2.40244 2.40954 2.41414 Alpha virt. eigenvalues -- 2.41522 2.43552 2.44638 2.45037 2.45720 Alpha virt. eigenvalues -- 2.47666 2.48769 2.49261 2.49975 2.50329 Alpha virt. eigenvalues -- 2.51027 2.51791 2.52342 2.53409 2.54179 Alpha virt. eigenvalues -- 2.56211 2.56914 2.57467 2.57791 2.58742 Alpha virt. eigenvalues -- 2.59093 2.60008 2.61740 2.62583 2.63257 Alpha virt. eigenvalues -- 2.63653 2.64502 2.65424 2.65858 2.65899 Alpha virt. eigenvalues -- 2.66688 2.68944 2.69372 2.70369 2.70947 Alpha virt. eigenvalues -- 2.72334 2.73502 2.75027 2.75665 2.75953 Alpha virt. eigenvalues -- 2.77954 2.78251 2.80171 2.81680 2.82422 Alpha virt. eigenvalues -- 2.83477 2.83582 2.85043 2.87065 2.88314 Alpha virt. eigenvalues -- 2.89964 2.91377 2.92041 2.93568 2.95069 Alpha virt. eigenvalues -- 2.96502 2.97367 3.02613 3.04449 3.05421 Alpha virt. eigenvalues -- 3.06191 3.07444 3.08680 3.09417 3.13551 Alpha virt. eigenvalues -- 3.14879 3.17923 3.18474 3.19683 3.21942 Alpha virt. eigenvalues -- 3.23778 3.25587 3.26834 3.29835 3.33859 Alpha virt. eigenvalues -- 3.36343 3.37046 3.39035 3.40211 3.46344 Alpha virt. eigenvalues -- 3.47723 3.48505 3.49133 3.50180 3.52024 Alpha virt. eigenvalues -- 3.53303 3.58012 3.59368 3.78490 3.79643 Alpha virt. eigenvalues -- 3.84178 3.96552 4.04362 4.06427 4.07524 Alpha virt. eigenvalues -- 4.10879 4.12205 4.13892 4.16135 4.16682 Alpha virt. eigenvalues -- 4.19223 4.23904 4.26837 4.28386 4.31708 Alpha virt. eigenvalues -- 4.34789 4.39356 4.41508 4.43264 4.44883 Alpha virt. eigenvalues -- 4.46826 4.48808 4.54439 4.64585 4.65664 Alpha virt. eigenvalues -- 4.69637 4.76378 4.88072 4.91644 5.32571 Alpha virt. eigenvalues -- 5.76340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.281627 -0.000067 0.000000 -0.000454 -0.000012 -0.000004 2 F -0.000067 9.100208 0.000000 0.000018 -0.000028 -0.000001 3 F 0.000000 0.000000 9.089417 0.000000 -0.000000 -0.000000 4 O -0.000454 0.000018 0.000000 8.238935 -0.003943 0.003019 5 N -0.000012 -0.000028 -0.000000 -0.003943 6.733656 0.288616 6 N -0.000004 -0.000001 -0.000000 0.003019 0.288616 6.795213 7 N -0.000000 -0.000000 0.000000 -0.000106 -0.076555 -0.067759 8 N -0.081584 -0.000000 0.000000 -0.018504 -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 0.000512 -0.118520 0.467630 11 C 0.000000 0.000030 -0.000002 0.001190 0.376654 -0.106656 12 C 0.001506 -0.006657 0.000000 -0.059558 0.243314 -0.055116 13 C 0.001222 0.001686 -0.000033 0.231327 -0.055260 -0.002820 14 C -0.057676 -0.007715 0.000000 -0.047344 0.004180 -0.000012 15 C 0.001027 -0.000110 -0.000000 -0.006439 -0.000103 0.000000 16 C 0.311026 0.000278 -0.000000 -0.010757 0.000049 -0.000049 17 C 0.313109 -0.000000 0.000000 -0.000047 0.000001 0.000002 18 C -0.084020 0.000000 0.000000 0.000537 -0.000001 -0.000001 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003301 -0.000000 -0.000000 0.000106 0.000000 -0.000006 21 C 0.000243 -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 -0.000234 -0.060693 0.003591 -0.051081 -0.004943 0.000074 27 C 0.000004 0.002903 -0.038099 -0.008979 0.000694 0.000044 28 C 0.000000 -0.000062 0.286672 0.000758 -0.000013 0.000002 29 C 0.000000 0.002933 -0.043153 -0.000007 0.000019 0.000000 30 C -0.000001 -0.042534 0.003325 -0.000063 -0.000000 0.000001 31 C -0.000025 0.279386 0.000110 0.003083 -0.001191 -0.000014 32 H 0.000000 -0.000000 -0.000000 0.000005 0.005459 -0.048261 33 H -0.000000 -0.000141 -0.000001 0.000042 -0.042707 0.003117 34 H 0.001016 0.000002 0.000000 0.283765 -0.000796 0.003334 35 H -0.001916 0.016437 -0.000000 0.003400 0.000001 -0.000002 36 H -0.028043 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 0.000172 0.000000 -0.000007 41 H 0.000001 -0.000014 -0.000763 0.015897 -0.000077 0.000016 42 H -0.000000 -0.000018 -0.000925 0.000000 0.000000 0.000000 43 H 0.000000 0.000056 -0.000017 0.000000 0.000000 0.000000 44 H 0.000128 0.014579 -0.000000 0.003233 -0.032375 0.002916 45 H -0.001102 0.000122 -0.000000 -0.002073 -0.033695 0.005317 46 H 0.000119 -0.000005 0.000000 0.012365 -0.000002 -0.000001 47 H 0.002336 -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 -0.081584 -0.000000 -0.000000 0.000000 0.001506 2 F -0.000000 -0.000000 0.000000 0.000000 0.000030 -0.006657 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000106 -0.018504 -0.000000 0.000512 0.001190 -0.059558 5 N -0.076555 -0.000028 -0.000000 -0.118520 0.376654 0.243314 6 N -0.067759 -0.000042 -0.000000 0.467630 -0.106656 -0.055116 7 N 6.768389 0.000000 0.000000 0.452975 0.506157 0.006159 8 N 0.000000 6.970141 -0.000000 0.000001 -0.000005 -0.005898 9 N 0.000000 -0.000000 6.741443 -0.000000 -0.000000 0.000000 10 C 0.452975 0.000001 -0.000000 4.723207 -0.126930 0.008948 11 C 0.506157 -0.000005 -0.000000 -0.126930 4.714307 -0.038933 12 C 0.006159 -0.005898 0.000000 0.008948 -0.038933 5.091781 13 C 0.000032 -0.002813 0.000000 0.000353 -0.004893 0.333714 14 C -0.000001 -0.062030 0.000000 0.000006 0.000167 -0.071983 15 C 0.000000 -0.005096 -0.000000 -0.000000 -0.000001 0.005323 16 C -0.000000 0.403070 0.000000 0.000002 -0.000012 -0.007707 17 C 0.000000 -0.102997 -0.000000 0.000000 0.000000 -0.000096 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H 0.000003 0.000719 0.000174 0.004726 -0.003096 -0.003293 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 -0.004873 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.512151 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.520451 -0.019937 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019937 0.513000 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.540939 -0.026363 -0.025299 47 H -0.000000 -0.000001 -0.000003 -0.026363 0.547739 -0.025614 48 H -0.000001 -0.000006 -0.000003 -0.025299 -0.025614 0.543403 Mulliken charges: 1 1 S 0.338668 2 F -0.300655 3 F -0.300123 4 O -0.589096 5 N -0.282394 6 N -0.288559 7 N -0.517808 8 N -0.528916 9 N -0.533198 10 C 0.181967 11 C 0.274747 12 C -0.120333 13 C 0.241399 14 C -0.169636 15 C -0.377679 16 C 0.060314 17 C -0.396020 18 C 0.269550 19 C 0.281581 20 C 0.060668 21 C -0.154562 22 C -0.115915 23 C 0.041787 24 C -0.112424 25 C -0.143684 26 C -0.049201 27 C -0.183485 28 C 0.356385 29 C -0.187412 30 C -0.181183 31 C 0.329639 32 H 0.160526 33 H 0.184217 34 H 0.353166 35 H 0.169870 36 H 0.206396 37 H 0.161065 38 H 0.173936 39 H 0.173593 40 H 0.168529 41 H 0.178630 42 H 0.171045 43 H 0.173834 44 H 0.181538 45 H 0.183124 46 H 0.154669 47 H 0.149662 48 H 0.151779 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.338668 2 F -0.300655 3 F -0.300123 4 O -0.235930 5 N -0.282394 6 N -0.288559 7 N -0.517808 8 N -0.528916 9 N -0.533198 10 C 0.342493 11 C 0.458964 12 C 0.244329 13 C 0.241399 14 C 0.000234 15 C 0.078431 16 C 0.060314 17 C -0.189625 18 C 0.269550 19 C 0.281581 20 C 0.060668 21 C 0.006503 22 C 0.058021 23 C 0.041787 24 C 0.061169 25 C 0.024845 26 C -0.049201 27 C -0.004855 28 C 0.356385 29 C -0.016368 30 C -0.007349 31 C 0.329639 Electronic spatial extent (au): = 99687.8926 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9030 Y= 0.8972 Z= -3.0742 Tot= 11.3636 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.0847 YY= -186.9533 ZZ= -227.7641 XY= -89.4010 XZ= -83.1705 YZ= -6.6942 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5160 YY= 17.6474 ZZ= -23.1634 XY= -89.4010 XZ= -83.1705 YZ= -6.6942 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -293.9662 YYY= -4915.1902 ZZZ= -3808.3605 XYY= -925.8294 XXY= -1662.5127 XXZ= -1199.5237 XZZ= -929.1200 YZZ= -1536.1618 YYZ= -1174.6086 XYZ= -523.6003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4154.1522 YYYY= -90084.6947 ZZZZ= -57198.3604 XXXY= -2164.3676 XXXZ= -2773.4301 YYYX= -10778.9002 YYYZ= -26542.9570 ZZZX= -11629.0389 ZZZY= -23570.5037 XXYY= -15941.9846 XXZZ= -10723.3705 YYZZ= -21270.0317 XXYZ= -8396.0908 YYXZ= -4653.4449 ZZXY= -5071.4623 N-N= 3.136216147762D+03 E-N=-1.047257573762D+04 KE= 1.781321814896D+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 0.000944183 -0.000583961 0.000541617 2 9 0.001428006 -0.000412023 -0.000637507 3 9 0.002829580 -0.000746825 -0.001420709 4 8 0.003131627 0.000151229 0.000652340 5 7 0.001169454 0.001610369 -0.001983726 6 7 0.000682746 0.001391635 -0.001274342 7 7 0.002532357 0.000021073 0.001079432 8 7 0.002105502 0.000150233 -0.000630998 9 7 0.001057564 -0.000531610 0.000865780 10 6 0.002667503 -0.000000839 0.001684442 11 6 -0.005048398 -0.002265515 -0.000073345 12 6 -0.002632707 -0.000773482 -0.000133592 13 6 -0.002024972 0.000547875 -0.000902990 14 6 -0.000030338 0.000480386 0.000081723 15 6 0.000232541 0.000185170 -0.000142186 16 6 -0.001729122 0.000453668 0.000372438 17 6 -0.000199072 0.000000409 -0.000164711 18 6 -0.000444902 0.000290787 -0.000123390 19 6 -0.001619611 0.000884448 -0.001481299 20 6 -0.000400594 0.000035797 -0.000299306 21 6 -0.000759856 0.000551586 0.000885687 22 6 -0.000130589 -0.000038960 0.001459211 23 6 -0.000215801 0.000109868 -0.000109532 24 6 0.001549728 -0.000581236 -0.000762671 25 6 0.000510471 -0.000086086 -0.000340149 26 6 -0.000154338 0.000195022 0.000523722 27 6 0.000602947 0.000198148 -0.000336054 28 6 -0.003388623 0.000834945 0.001851658 29 6 0.000478798 -0.000095846 -0.000345590 30 6 -0.000177637 0.000035219 -0.000006181 31 6 -0.001112583 0.000349479 0.000436446 32 1 0.000363875 0.000015636 0.000234881 33 1 -0.000262745 -0.000018368 0.000391616 34 1 -0.001627532 -0.001539068 0.000679595 35 1 0.000341544 -0.000361875 0.000167286 36 1 -0.000364710 0.000189692 0.000070029 37 1 0.000210902 -0.000355127 0.000177303 38 1 -0.000533941 0.000220693 -0.000127826 39 1 -0.000145359 0.000020260 -0.000446417 40 1 0.000344499 -0.000284463 0.000063085 41 1 -0.000004356 -0.000235107 -0.000409559 42 1 -0.000353814 0.000147823 -0.000066805 43 1 0.000223236 0.000002147 -0.000195659 44 1 0.000468045 -0.000258369 0.000514564 45 1 -0.000445565 0.000184720 -0.000359417 46 1 -0.000030824 -0.000400978 0.000067437 47 1 0.000189549 0.000351139 0.000052109 48 1 -0.000226667 -0.000039716 -0.000078438 ------------------------------------------------------------------- Cartesian Forces: Max 0.005048398 RMS 0.001019913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004303449 RMS 0.000662582 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=-7.17184515D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05394076 RMS(Int)= 0.00056374 Iteration 2 RMS(Cart)= 0.00098211 RMS(Int)= 0.00000833 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00051 0.00000 -0.00162 -0.00162 3.28472 R2 3.24382 -0.00080 0.00000 -0.00248 -0.00249 3.24133 R3 2.56616 -0.00160 0.00000 -0.00300 -0.00300 2.56316 R4 2.53480 0.00324 0.00000 0.00568 0.00568 2.54048 R5 2.64697 0.00224 0.00000 0.00492 0.00492 2.65189 R6 1.84223 0.00146 0.00000 0.00278 0.00278 1.84502 R7 2.54866 0.00158 0.00000 0.00256 0.00256 2.55121 R8 2.54755 -0.00268 0.00000 -0.00505 -0.00505 2.54250 R9 2.71774 0.00221 0.00000 0.00555 0.00555 2.72328 R10 2.49635 0.00032 0.00000 0.00058 0.00058 2.49693 R11 2.56604 0.00021 0.00000 0.00073 0.00073 2.56677 R12 2.49023 0.00430 0.00000 0.00701 0.00701 2.49724 R13 2.46123 0.00077 0.00000 0.00122 0.00122 2.46245 R14 2.59958 0.00042 0.00000 0.00092 0.00092 2.60051 R15 2.19699 0.00146 0.00000 0.00116 0.00116 2.19815 R16 2.04303 0.00043 0.00000 0.00121 0.00121 2.04424 R17 2.04273 -0.00016 0.00000 -0.00044 -0.00044 2.04229 R18 2.93835 -0.00003 0.00000 -0.00012 -0.00012 2.93823 R19 2.06259 -0.00065 0.00000 -0.00186 -0.00186 2.06073 R20 2.06294 -0.00033 0.00000 -0.00094 -0.00094 2.06200 R21 2.95482 -0.00091 0.00000 -0.00340 -0.00340 2.95142 R22 2.87260 0.00069 0.00000 0.00226 0.00226 2.87486 R23 2.89666 -0.00002 0.00000 -0.00008 -0.00008 2.89658 R24 2.83740 -0.00019 0.00000 -0.00059 -0.00059 2.83681 R25 2.06714 -0.00051 0.00000 -0.00149 -0.00149 2.06565 R26 2.06362 0.00020 0.00000 0.00058 0.00058 2.06421 R27 2.06616 -0.00034 0.00000 -0.00100 -0.00100 2.06517 R28 2.06578 0.00006 0.00000 0.00016 0.00016 2.06594 R29 2.59151 0.00023 0.00000 0.00044 0.00044 2.59195 R30 2.04241 0.00021 0.00000 0.00058 0.00058 2.04299 R31 2.77206 -0.00013 0.00000 -0.00037 -0.00037 2.77169 R32 2.70247 -0.00090 0.00000 -0.00219 -0.00219 2.70027 R33 2.64938 0.00108 0.00000 0.00237 0.00237 2.65175 R34 2.64890 0.00123 0.00000 0.00271 0.00271 2.65160 R35 2.61866 -0.00015 0.00000 -0.00029 -0.00029 2.61836 R36 2.05211 -0.00025 0.00000 -0.00070 -0.00070 2.05141 R37 2.64961 0.00104 0.00000 0.00230 0.00230 2.65191 R38 2.05093 -0.00005 0.00000 -0.00015 -0.00015 2.05079 R39 2.64792 0.00086 0.00000 0.00188 0.00188 2.64980 R40 2.62030 -0.00027 0.00000 -0.00058 -0.00058 2.61973 R41 2.05097 0.00004 0.00000 0.00011 0.00011 2.05108 R42 2.04992 -0.00002 0.00000 -0.00005 -0.00005 2.04988 R43 2.63509 0.00064 0.00000 0.00140 0.00140 2.63650 R44 2.63868 0.00014 0.00000 0.00035 0.00035 2.63903 R45 2.62289 -0.00009 0.00000 -0.00021 -0.00020 2.62268 R46 2.04656 -0.00004 0.00000 -0.00012 -0.00012 2.04644 R47 2.62372 -0.00011 0.00000 -0.00026 -0.00027 2.62345 R48 2.63003 -0.00015 0.00000 -0.00035 -0.00035 2.62968 R49 2.04972 0.00007 0.00000 0.00018 0.00018 2.04991 R50 2.61955 0.00029 0.00000 0.00061 0.00061 2.62016 R51 2.05045 -0.00009 0.00000 -0.00024 -0.00024 2.05020 A1 1.56259 0.00027 0.00000 0.00063 0.00064 1.56323 A2 1.86042 -0.00147 0.00000 -0.00918 -0.00918 1.85125 A3 1.91552 -0.00053 0.00000 -0.00287 -0.00287 1.91265 A4 2.10058 0.00165 0.00000 0.00715 0.00715 2.10773 A5 2.26117 -0.00111 0.00000 -0.00395 -0.00395 2.25722 A6 1.78255 0.00220 0.00000 0.00824 0.00825 1.79079 A7 1.78328 0.00087 0.00000 0.00515 0.00515 1.78843 A8 1.96359 -0.00097 0.00000 -0.00339 -0.00339 1.96020 A9 2.01515 -0.00226 0.00000 -0.00930 -0.00930 2.00585 A10 2.11981 0.00112 0.00000 0.00458 0.00458 2.12439 A11 2.14820 0.00114 0.00000 0.00473 0.00472 2.15292 A12 1.92817 -0.00028 0.00000 -0.00117 -0.00118 1.92699 A13 2.14363 -0.00019 0.00000 -0.00147 -0.00147 2.14216 A14 2.21139 0.00047 0.00000 0.00263 0.00263 2.21402 A15 1.94110 -0.00071 0.00000 -0.00277 -0.00277 1.93833 A16 1.91278 -0.00017 0.00000 -0.00362 -0.00362 1.90916 A17 1.85838 0.00068 0.00000 0.00660 0.00660 1.86498 A18 1.93055 0.00055 0.00000 0.00224 0.00224 1.93279 A19 1.91935 -0.00001 0.00000 0.00077 0.00077 1.92012 A20 1.89994 -0.00033 0.00000 -0.00314 -0.00314 1.89680 A21 1.92148 0.00013 0.00000 -0.00255 -0.00261 1.91887 A22 1.92890 -0.00072 0.00000 -0.00806 -0.00811 1.92079 A23 1.86861 0.00045 0.00000 0.00715 0.00717 1.87578 A24 1.91484 -0.00029 0.00000 -0.00464 -0.00467 1.91017 A25 1.89900 -0.00022 0.00000 0.00170 0.00171 1.90070 A26 1.93038 0.00067 0.00000 0.00682 0.00683 1.93721 A27 1.93621 0.00052 0.00000 0.00109 0.00107 1.93728 A28 1.91501 -0.00142 0.00000 -0.01125 -0.01124 1.90377 A29 1.89021 0.00045 0.00000 0.00551 0.00552 1.89573 A30 1.91551 0.00056 0.00000 0.00084 0.00082 1.91633 A31 1.91164 -0.00044 0.00000 0.00056 0.00055 1.91220 A32 1.89462 0.00033 0.00000 0.00336 0.00338 1.89800 A33 1.91638 0.00042 0.00000 0.00337 0.00337 1.91975 A34 1.93361 -0.00045 0.00000 -0.00399 -0.00399 1.92962 A35 1.92708 0.00011 0.00000 0.00108 0.00108 1.92816 A36 1.89999 -0.00007 0.00000 -0.00119 -0.00119 1.89880 A37 1.89182 -0.00001 0.00000 0.00223 0.00222 1.89404 A38 1.89416 0.00001 0.00000 -0.00146 -0.00146 1.89270 A39 1.98109 0.00038 0.00000 0.00163 0.00162 1.98271 A40 2.14705 0.00109 0.00000 0.00426 0.00423 2.15128 A41 2.15505 -0.00146 0.00000 -0.00591 -0.00594 2.14911 A42 1.92694 -0.00016 0.00000 -0.00093 -0.00093 1.92601 A43 2.11199 -0.00027 0.00000 -0.00166 -0.00167 2.11032 A44 2.24383 0.00043 0.00000 0.00272 0.00271 2.24655 A45 1.99046 0.00048 0.00000 0.00206 0.00206 1.99252 A46 2.08318 -0.00025 0.00000 -0.00104 -0.00104 2.08214 A47 2.20946 -0.00024 0.00000 -0.00099 -0.00099 2.20846 A48 2.11744 -0.00029 0.00000 -0.00123 -0.00123 2.11621 A49 2.08919 -0.00017 0.00000 -0.00074 -0.00074 2.08846 A50 2.07655 0.00046 0.00000 0.00197 0.00197 2.07852 A51 2.10785 -0.00030 0.00000 -0.00119 -0.00119 2.10666 A52 2.09504 0.00048 0.00000 0.00266 0.00266 2.09770 A53 2.08006 -0.00017 0.00000 -0.00140 -0.00141 2.07865 A54 2.09101 -0.00052 0.00000 -0.00219 -0.00219 2.08883 A55 2.10481 -0.00034 0.00000 -0.00263 -0.00264 2.10217 A56 2.08731 0.00086 0.00000 0.00483 0.00483 2.09214 A57 2.09369 -0.00039 0.00000 -0.00163 -0.00163 2.09206 A58 2.09723 -0.00074 0.00000 -0.00302 -0.00302 2.09421 A59 2.09226 0.00113 0.00000 0.00465 0.00465 2.09691 A60 2.09213 -0.00080 0.00000 -0.00351 -0.00351 2.08862 A61 2.08765 0.00088 0.00000 0.00470 0.00470 2.09235 A62 2.10341 -0.00007 0.00000 -0.00120 -0.00120 2.10221 A63 2.10649 0.00004 0.00000 0.00028 0.00028 2.10677 A64 2.07896 0.00043 0.00000 0.00266 0.00265 2.08162 A65 2.09772 -0.00047 0.00000 -0.00295 -0.00295 2.09477 A66 2.09785 0.00070 0.00000 0.00278 0.00277 2.10062 A67 2.13706 -0.00011 0.00000 -0.00046 -0.00047 2.13660 A68 2.04738 -0.00059 0.00000 -0.00217 -0.00217 2.04521 A69 2.09471 0.00003 0.00000 0.00021 0.00021 2.09492 A70 2.08446 0.00032 0.00000 0.00200 0.00199 2.08645 A71 2.10392 -0.00035 0.00000 -0.00212 -0.00212 2.10180 A72 2.07437 -0.00056 0.00000 -0.00218 -0.00218 2.07219 A73 2.07677 0.00011 0.00000 0.00047 0.00047 2.07724 A74 2.13204 0.00045 0.00000 0.00171 0.00171 2.13375 A75 2.06618 -0.00032 0.00000 -0.00156 -0.00156 2.06462 A76 2.09500 0.00055 0.00000 0.00321 0.00321 2.09820 A77 2.12201 -0.00023 0.00000 -0.00165 -0.00165 2.12036 A78 2.08173 0.00007 0.00000 0.00029 0.00029 2.08202 A79 2.12207 -0.00032 0.00000 -0.00193 -0.00193 2.12013 A80 2.07939 0.00025 0.00000 0.00164 0.00164 2.08104 A81 2.08528 -0.00042 0.00000 -0.00172 -0.00172 2.08356 A82 2.05352 0.00006 0.00000 0.00018 0.00018 2.05370 A83 2.14433 0.00036 0.00000 0.00152 0.00152 2.14585 A84 3.13973 0.00010 0.00000 0.00552 0.00552 3.14525 A85 3.14472 -0.00013 0.00000 -0.00731 -0.00731 3.13741 D1 -0.00078 -0.00003 0.00000 -0.00284 -0.00285 -0.00364 D2 -3.14071 0.00013 0.00000 0.00872 0.00876 -3.13195 D3 0.00840 0.00002 0.00000 0.00167 0.00167 0.01007 D4 -3.10463 -0.00008 0.00000 -0.00263 -0.00262 -3.10726 D5 1.18929 0.00070 0.00000 0.04937 0.04938 1.23867 D6 -0.92880 0.00144 0.00000 0.06217 0.06215 -0.86665 D7 -3.03232 0.00077 0.00000 0.05415 0.05416 -2.97816 D8 0.01233 -0.00003 0.00000 -0.00207 -0.00207 0.01026 D9 3.04806 -0.00008 0.00000 0.00051 0.00052 3.04858 D10 -0.01516 0.00010 0.00000 0.00375 0.00374 -0.01142 D11 3.12939 0.00023 0.00000 0.00779 0.00777 3.13717 D12 -3.03822 -0.00007 0.00000 -0.00003 -0.00002 -3.03824 D13 0.10634 0.00006 0.00000 0.00401 0.00401 0.11034 D14 -1.58724 0.00015 0.00000 0.00714 0.00714 -1.58010 D15 2.55583 0.00005 0.00000 0.00865 0.00864 2.56448 D16 0.50357 0.00015 0.00000 0.01058 0.01058 0.51414 D17 1.42501 0.00018 0.00000 0.01059 0.01059 1.43560 D18 -0.71510 0.00008 0.00000 0.01210 0.01210 -0.70300 D19 -2.76737 0.00019 0.00000 0.01403 0.01403 -2.75334 D20 -0.00606 -0.00002 0.00000 -0.00010 -0.00009 -0.00615 D21 3.12778 0.00001 0.00000 0.00015 0.00015 3.12793 D22 -0.00260 0.00008 0.00000 0.00222 0.00222 -0.00038 D23 -3.13629 0.00005 0.00000 0.00197 0.00197 -3.13432 D24 0.01047 -0.00009 0.00000 -0.00342 -0.00343 0.00703 D25 -3.13423 -0.00022 0.00000 -0.00766 -0.00768 3.14128 D26 -0.00714 0.00003 0.00000 0.00321 0.00321 -0.00394 D27 3.13277 -0.00013 0.00000 -0.00840 -0.00837 3.12440 D28 0.01400 -0.00001 0.00000 -0.00189 -0.00189 0.01212 D29 -3.14046 0.00002 0.00000 0.00058 0.00058 -3.13988 D30 0.88130 0.00089 0.00000 0.06419 0.06419 0.94549 D31 3.00776 -0.00010 0.00000 0.04945 0.04945 3.05721 D32 -1.16145 0.00041 0.00000 0.05602 0.05602 -1.10542 D33 3.01113 0.00057 0.00000 0.05923 0.05923 3.07036 D34 -1.14560 -0.00043 0.00000 0.04449 0.04449 -1.10111 D35 0.96838 0.00008 0.00000 0.05106 0.05106 1.01944 D36 -1.17290 0.00050 0.00000 0.05725 0.05725 -1.11565 D37 0.95356 -0.00050 0.00000 0.04251 0.04251 0.99607 D38 3.06754 0.00001 0.00000 0.04908 0.04908 3.11662 D39 -1.02053 -0.00041 0.00000 -0.02144 -0.02142 -1.04195 D40 1.09888 -0.00031 0.00000 -0.02718 -0.02715 1.07174 D41 -3.11900 -0.00046 0.00000 -0.02630 -0.02628 3.13790 D42 3.14064 0.00009 0.00000 -0.00994 -0.00996 3.13068 D43 -1.02313 0.00018 0.00000 -0.01568 -0.01568 -1.03882 D44 1.04217 0.00003 0.00000 -0.01480 -0.01482 1.02735 D45 1.04568 0.00011 0.00000 -0.01337 -0.01338 1.03230 D46 -3.11809 0.00021 0.00000 -0.01911 -0.01911 -3.13720 D47 -1.05279 0.00006 0.00000 -0.01823 -0.01824 -1.07103 D48 -0.04909 -0.00003 0.00000 0.02166 0.02167 -0.02742 D49 3.13921 -0.00007 0.00000 0.01799 0.01801 -3.12596 D50 2.02708 0.00026 0.00000 0.02354 0.02354 2.05062 D51 -1.06780 0.00022 0.00000 0.01987 0.01987 -1.04793 D52 -2.15167 0.00019 0.00000 0.02311 0.02310 -2.12858 D53 1.03663 0.00014 0.00000 0.01944 0.01943 1.05606 D54 0.99809 -0.00039 0.00000 0.00075 0.00075 0.99884 D55 3.09734 -0.00050 0.00000 -0.00109 -0.00109 3.09624 D56 -1.08689 -0.00071 0.00000 -0.00481 -0.00481 -1.09171 D57 -1.12103 0.00068 0.00000 0.01359 0.01360 -1.10744 D58 0.97821 0.00057 0.00000 0.01175 0.01175 0.98996 D59 3.07717 0.00036 0.00000 0.00803 0.00803 3.08520 D60 3.08377 0.00020 0.00000 0.00862 0.00862 3.09240 D61 -1.10017 0.00010 0.00000 0.00678 0.00678 -1.09339 D62 0.99879 -0.00012 0.00000 0.00306 0.00306 1.00185 D63 2.33916 0.00009 0.00000 0.02471 0.02471 2.36387 D64 -0.80060 0.00027 0.00000 0.03741 0.03740 -0.76320 D65 -1.81223 0.00018 0.00000 0.01932 0.01932 -1.79290 D66 1.33120 0.00035 0.00000 0.03202 0.03202 1.36322 D67 0.27659 0.00017 0.00000 0.02253 0.02254 0.29913 D68 -2.86317 0.00034 0.00000 0.03523 0.03523 -2.82794 D69 -0.01428 -0.00002 0.00000 -0.00030 -0.00031 -0.01459 D70 3.14128 -0.00005 0.00000 -0.00299 -0.00299 3.13829 D71 3.09600 0.00008 0.00000 0.00431 0.00432 3.10032 D72 -0.03162 0.00004 0.00000 0.00163 0.00163 -0.02999 D73 2.84878 0.00001 0.00000 0.00126 0.00127 2.85004 D74 -0.29227 0.00004 0.00000 0.00303 0.00303 -0.28924 D75 -0.30745 0.00005 0.00000 0.00410 0.00410 -0.30336 D76 2.83468 0.00008 0.00000 0.00586 0.00586 2.84054 D77 3.12862 0.00005 0.00000 0.00271 0.00271 3.13134 D78 -0.03686 0.00013 0.00000 0.00618 0.00618 -0.03068 D79 -0.01351 0.00002 0.00000 0.00096 0.00096 -0.01255 D80 3.10419 0.00010 0.00000 0.00443 0.00443 3.10862 D81 -3.13201 -0.00006 0.00000 -0.00291 -0.00291 -3.13492 D82 0.00313 -0.00009 0.00000 -0.00427 -0.00427 -0.00115 D83 0.01012 -0.00003 0.00000 -0.00119 -0.00119 0.00893 D84 -3.13794 -0.00006 0.00000 -0.00255 -0.00255 -3.14048 D85 0.00699 0.00001 0.00000 0.00035 0.00034 0.00733 D86 3.13735 0.00003 0.00000 0.00140 0.00139 3.13875 D87 -3.11091 -0.00008 0.00000 -0.00314 -0.00314 -3.11406 D88 0.01945 -0.00005 0.00000 -0.00209 -0.00209 0.01736 D89 3.14119 -0.00003 0.00000 -0.00131 -0.00131 3.13988 D90 0.00305 -0.00003 0.00000 -0.00145 -0.00145 0.00161 D91 0.01072 -0.00005 0.00000 -0.00230 -0.00230 0.00841 D92 -3.12742 -0.00005 0.00000 -0.00244 -0.00244 -3.12986 D93 3.13866 0.00002 0.00000 0.00108 0.00108 3.13974 D94 -0.00083 0.00006 0.00000 0.00268 0.00269 0.00185 D95 -0.00639 0.00003 0.00000 0.00122 0.00122 -0.00517 D96 3.13730 0.00006 0.00000 0.00282 0.00282 3.14012 D97 -0.00027 0.00000 0.00000 0.00010 0.00010 -0.00017 D98 -3.13534 0.00003 0.00000 0.00145 0.00145 -3.13389 D99 3.13920 -0.00003 0.00000 -0.00151 -0.00150 3.13770 D100 0.00414 -0.00000 0.00000 -0.00016 -0.00016 0.00398 D101 -3.09797 -0.00006 0.00000 -0.00340 -0.00340 -3.10138 D102 0.02883 0.00010 0.00000 0.00380 0.00380 0.03264 D103 -0.00074 -0.00001 0.00000 0.00011 0.00011 -0.00063 D104 3.12606 0.00016 0.00000 0.00731 0.00732 3.13338 D105 -0.03498 0.00011 0.00000 0.00507 0.00507 -0.02991 D106 3.09508 0.00008 0.00000 0.00343 0.00342 3.09851 D107 -3.13114 0.00003 0.00000 0.00138 0.00139 -3.12975 D108 -0.00107 0.00000 0.00000 -0.00026 -0.00026 -0.00133 D109 3.14142 -0.00002 0.00000 -0.00106 -0.00106 3.14036 D110 0.00224 0.00000 0.00000 -0.00003 -0.00003 0.00220 D111 0.01478 -0.00019 0.00000 -0.00838 -0.00837 0.00641 D112 -3.12440 -0.00016 0.00000 -0.00735 -0.00734 -3.13174 D113 -3.14104 0.00003 0.00000 0.00112 0.00112 -3.13991 D114 -0.00148 0.00004 0.00000 0.00180 0.00181 0.00033 D115 -0.00185 0.00000 0.00000 0.00008 0.00009 -0.00177 D116 3.13771 0.00002 0.00000 0.00077 0.00077 3.13847 D117 0.00003 -0.00001 0.00000 -0.00022 -0.00022 -0.00019 D118 3.14154 -0.00002 0.00000 -0.00079 -0.00079 3.14075 D119 -3.13950 -0.00002 0.00000 -0.00092 -0.00092 -3.14041 D120 0.00201 -0.00003 0.00000 -0.00149 -0.00149 0.00053 D121 3.13170 -0.00003 0.00000 -0.00131 -0.00131 3.13039 D122 0.00144 0.00001 0.00000 0.00032 0.00032 0.00176 D123 -0.00981 -0.00002 0.00000 -0.00076 -0.00076 -0.01057 D124 -3.14007 0.00002 0.00000 0.00087 0.00087 -3.13920 Item Value Threshold Converged? Maximum Force 0.004303 0.000002 NO RMS Force 0.000663 0.000001 NO Maximum Displacement 0.216317 0.000006 NO RMS Displacement 0.053962 0.000004 NO Predicted change in Energy=-3.760515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.024143 7.926252 6.683657 2 9 0 -1.998882 10.843979 2.839070 3 9 0 2.458403 9.468614 0.062629 4 8 0 1.005533 8.353319 4.500520 5 7 0 1.073879 11.108055 5.123318 6 7 0 2.075640 10.811775 5.978485 7 7 0 2.743066 12.378759 4.494336 8 7 0 -0.540846 7.364588 6.458370 9 7 0 3.872087 4.382664 11.899526 10 6 0 3.051188 11.600851 5.564304 11 6 0 1.491949 12.035554 4.242886 12 6 0 -0.164820 10.372298 5.155746 13 6 0 -0.112042 9.147047 4.199964 14 6 0 -1.421136 8.309564 4.355481 15 6 0 -1.413344 7.098589 3.415818 16 6 0 -1.542113 7.847934 5.778784 17 6 0 -2.215267 7.259402 8.041256 18 6 0 -0.895383 7.031699 7.745701 19 6 0 3.059404 4.832782 11.199527 20 6 0 0.117838 6.474223 8.647843 21 6 0 -0.082377 6.442055 10.036357 22 6 0 0.877273 5.901749 10.877171 23 6 0 2.066149 5.388999 10.335877 24 6 0 2.282365 5.425204 8.950907 25 6 0 1.313317 5.964321 8.118967 26 6 0 0.051032 9.643255 2.771127 27 6 0 1.187943 9.309875 2.034377 28 6 0 1.352279 9.805428 0.748459 29 6 0 0.416551 10.638398 0.150235 30 6 0 -0.721825 10.979046 0.874474 31 6 0 -0.883716 10.480259 2.158008 32 1 0 4.014794 11.619726 6.055545 33 1 0 0.858316 12.424301 3.458431 34 1 0 0.810810 7.925377 5.356201 35 1 0 -2.275135 8.949975 4.120069 36 1 0 -2.748019 7.053212 8.959104 37 1 0 -0.987127 6.859432 10.467238 38 1 0 0.719253 5.881401 11.950642 39 1 0 3.204019 5.028674 8.536925 40 1 0 1.471538 5.988699 7.046097 41 1 0 1.941387 8.669320 2.475680 42 1 0 0.579912 11.009152 -0.856030 43 1 0 -1.485674 11.626916 0.457519 44 1 0 -0.987302 11.036182 4.887511 45 1 0 -0.307167 10.037584 6.184505 46 1 0 -0.534885 6.479584 3.611599 47 1 0 -2.310866 6.492742 3.563126 48 1 0 -1.383212 7.424202 2.372618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.934080 0.000000 3 F 8.733567 5.428411 0.000000 4 O 4.602907 4.241500 4.800999 0.000000 5 N 5.417778 3.837889 5.496839 2.825088 0.000000 6 N 5.901804 5.143802 6.078482 3.061620 1.350044 7 N 7.607802 5.251812 5.309426 4.384431 2.190090 8 N 2.555970 5.227941 7.370747 2.683663 4.289900 9 N 9.344533 12.582080 12.960614 8.872909 9.948761 10 C 7.187856 5.788174 5.930114 3.982814 2.084961 11 C 6.575622 3.946701 4.999776 3.723148 1.345436 12 C 4.061204 2.992200 5.799809 2.423907 1.441099 13 C 4.017387 2.879545 4.881407 1.403321 2.470738 14 C 2.852535 3.009411 5.901085 2.431393 3.827039 15 C 3.736104 3.834507 5.643697 2.932898 5.017734 16 C 1.738200 4.222185 7.162762 2.894801 4.231009 17 C 1.715239 6.321294 9.506961 4.909890 5.843371 18 C 2.541609 6.310802 8.730179 3.986397 5.231784 19 C 8.183653 11.472489 12.078188 7.841509 8.957772 20 C 3.979756 7.570807 9.388851 4.638889 5.899889 21 C 4.700790 8.651641 10.728042 5.956675 6.873605 22 C 6.074966 9.864531 11.496817 6.832885 7.762158 23 C 6.759248 10.123409 11.060594 6.630497 7.801473 24 C 6.289252 9.222080 9.766352 5.478147 6.957418 25 C 4.972207 7.915746 8.859789 4.346860 5.957285 26 C 5.264284 2.376658 3.627933 2.359196 2.953754 27 C 6.424320 3.627239 2.350969 2.651441 3.576034 28 C 7.609925 4.084058 1.344364 4.038170 4.573154 29 C 7.866366 3.620278 2.354831 4.949087 5.038274 30 C 6.954626 2.347073 3.613080 4.798585 4.614528 31 C 5.620131 1.356368 4.072321 3.685173 3.608237 32 H 7.973889 6.863803 6.554744 4.705653 3.127272 33 H 6.760771 3.323343 4.777848 4.204821 2.133265 34 H 4.058202 4.769545 5.754828 0.976340 3.202011 35 H 2.860245 2.303156 6.256052 3.356117 4.108493 36 H 2.452774 7.237813 10.587174 5.971465 6.764755 37 H 4.427530 8.665403 11.266560 6.465610 7.131341 38 H 6.777578 10.725492 12.538644 7.854721 8.605581 39 H 7.114812 9.661962 9.595973 5.672668 7.290341 40 H 4.908831 7.301825 7.864638 3.505503 5.482975 41 H 6.551008 4.515188 2.594029 2.252922 3.702700 42 H 8.907321 4.509016 2.597291 5.993933 6.000532 43 H 7.404499 2.558937 4.513308 5.767877 5.346981 44 H 4.128743 2.292673 6.132670 3.364358 2.075871 45 H 3.476901 3.834594 6.741622 2.719510 2.044337 46 H 4.210320 4.667765 5.521708 2.583399 5.127978 47 H 3.507339 4.422088 6.622327 3.916497 5.932269 48 H 4.640017 3.505924 4.926832 3.331265 5.212908 6 7 8 9 10 6 N 0.000000 7 N 2.259114 0.000000 8 N 4.354237 6.307410 0.000000 9 N 8.922971 10.956691 7.613936 0.000000 10 C 1.321318 1.358275 5.625653 9.639043 0.000000 11 C 2.202416 1.321481 5.555047 11.084039 2.089579 12 C 2.426871 3.594323 3.299172 9.881847 3.466838 13 C 3.274203 4.322298 2.908853 9.892213 4.229491 14 C 4.595938 5.823935 2.467799 10.017553 5.682913 15 C 5.703334 6.805817 3.176339 10.357863 6.694654 16 C 4.681065 6.367177 1.303072 8.876099 5.935385 17 C 5.940224 7.960750 2.306574 7.760010 7.260786 18 C 5.122402 7.238836 1.376130 6.855686 6.419584 19 C 7.998464 10.099576 6.469189 1.163210 8.806961 20 C 5.456447 7.681601 2.453652 5.389104 6.662962 21 C 6.341752 8.598930 3.723340 4.832212 7.512102 22 C 7.038576 9.282965 4.865877 3.510234 8.089019 23 C 6.956540 9.134471 5.072912 2.592126 7.894638 24 C 6.155743 8.271952 4.236092 3.508342 7.085110 25 C 5.353560 7.505141 2.855915 4.831312 6.427827 26 C 3.968832 4.207076 4.374746 11.207228 4.542571 27 C 4.312737 4.229404 5.132696 11.349150 4.602242 28 C 5.374864 4.752675 6.491895 12.653146 5.413151 29 C 6.062271 5.226159 7.171262 13.752119 6.097521 30 C 5.822776 5.202698 6.654092 13.644341 6.051179 31 C 4.843939 4.713415 5.321473 12.437665 5.323725 32 H 2.102151 2.151929 6.246784 9.303094 1.081763 33 H 3.229983 2.151152 6.046320 12.041712 3.149834 34 H 3.212215 4.930419 1.832002 8.045952 4.309490 35 H 5.084216 6.089252 3.314945 10.916438 6.122309 36 H 6.802835 8.857066 3.349961 7.720344 8.113968 37 H 6.719409 8.947227 4.065141 5.638953 7.926399 38 H 7.862253 10.094948 5.826898 3.491302 8.884556 39 H 6.423636 8.401116 4.878616 3.488657 7.214800 40 H 4.976625 6.997224 2.507625 5.647810 6.015584 41 H 4.108258 4.298558 4.870896 10.531472 4.400583 42 H 6.999054 5.931398 8.248599 14.746287 6.904926 43 H 6.620308 5.894353 7.420940 14.563802 6.831035 44 H 3.259171 3.984062 4.018397 10.819025 4.133557 45 H 2.513878 4.200201 2.697131 9.061223 3.755928 46 H 5.584341 6.806207 2.981170 9.618119 6.549835 47 H 6.612824 7.813743 3.503644 10.591359 7.671317 48 H 6.036686 6.787893 4.172110 11.297393 6.877147 11 12 13 14 15 11 C 0.000000 12 C 2.518853 0.000000 13 C 3.304255 1.554846 0.000000 14 C 4.730935 2.544332 1.561823 0.000000 15 C 5.787779 3.911947 2.550383 1.532804 0.000000 16 C 5.394504 2.942367 2.495089 1.501176 2.482279 17 C 7.140217 4.713875 4.768887 3.913875 4.697193 18 C 6.558020 4.289660 4.202448 3.661003 4.361267 19 C 10.135665 8.809605 8.812765 8.888431 9.258806 20 C 7.226357 5.241147 5.194272 4.915413 5.487116 21 C 8.205489 6.266895 6.432834 6.127987 6.784840 22 C 9.056220 7.335289 7.489712 7.322068 7.896274 23 C 9.034984 7.526237 7.517770 7.513720 7.932011 24 C 8.153953 6.698186 6.492823 6.569124 6.862630 25 C 7.205261 5.513241 5.245948 5.209724 5.553454 26 C 3.156804 2.502899 1.521312 2.540903 3.005885 27 C 3.521258 3.563939 2.531056 3.632554 3.683050 28 C 4.147770 4.695436 3.806651 4.789578 4.700048 29 C 4.456267 5.046181 4.347855 5.146325 5.151970 30 C 4.166917 4.359781 3.845379 4.442137 4.689837 31 C 3.522704 3.084624 2.557836 3.135224 3.646681 32 H 3.134230 4.453638 5.156365 6.587619 7.541453 33 H 1.080733 2.852789 3.497408 4.788702 5.790118 34 H 4.312421 2.641866 1.918597 2.476009 3.065212 35 H 4.871017 2.747555 2.173521 1.093096 2.160158 36 H 8.064971 5.670518 5.829402 4.953017 5.701880 37 H 8.466440 6.420931 6.728868 6.296412 7.068336 38 H 9.893440 8.192700 8.451538 8.256131 8.881032 39 H 8.394422 7.164898 6.838602 7.045620 7.199328 40 H 6.665048 5.046487 4.536888 4.581854 4.767948 41 H 3.828387 3.810381 2.723592 3.869062 3.821684 42 H 5.280555 6.091114 5.432248 6.200953 6.124888 43 H 4.833448 5.039054 4.694946 5.118897 5.409483 44 H 2.749722 1.090490 2.192631 2.811710 4.225166 45 H 3.316411 1.091164 2.183926 2.751783 4.186520 46 H 5.947720 4.204112 2.764114 2.165093 1.092331 47 H 6.756200 4.710934 3.505100 2.172622 1.092839 48 H 5.747087 4.233385 2.814828 2.171877 1.093251 16 17 18 19 20 16 C 0.000000 17 C 2.432753 0.000000 18 C 2.225592 1.371603 0.000000 19 C 7.723312 6.609487 5.692495 0.000000 20 C 3.588038 2.535318 1.466717 4.225900 0.000000 21 C 4.715321 3.032772 2.501153 3.716653 1.403244 22 C 5.969473 4.410151 3.771631 2.451184 2.423709 23 C 6.311340 5.205211 4.263584 1.428924 2.796978 24 C 5.527985 4.941705 3.759180 2.451743 2.424348 25 C 4.144627 3.759546 2.481327 3.717399 1.403168 26 C 3.848024 6.212337 5.697570 10.160161 6.677052 27 C 4.859122 7.202006 6.492269 10.370473 7.274887 28 C 6.124824 8.508498 7.855378 11.698988 8.661469 29 C 6.580549 8.978435 8.510026 12.758397 9.467784 30 C 5.876137 8.211509 7.926249 12.596863 9.023510 31 C 4.524670 6.838096 6.566202 11.366234 7.692165 32 H 6.721772 7.859334 6.929391 8.569476 6.955751 33 H 5.664736 7.558134 7.108889 11.063477 7.929801 34 H 2.391823 4.100023 3.069115 6.983179 3.663464 35 H 2.122063 4.270519 4.327667 9.773807 5.688269 36 H 3.492882 1.081102 2.214738 6.608779 2.940280 37 H 4.823561 2.748398 2.728526 4.584536 2.163222 38 H 6.860966 5.078739 4.648845 2.672093 3.409049 39 H 6.171008 5.881369 4.630685 2.673712 3.409754 40 H 3.760974 4.024620 2.679480 4.594393 2.152633 41 H 4.870313 7.088109 6.205013 9.595546 6.799955 42 H 7.649644 10.051635 9.590954 13.770689 10.540527 43 H 6.526849 8.781831 8.636091 13.498471 9.808308 44 H 3.356650 5.071298 4.920729 9.731369 6.014391 45 H 2.546423 3.847944 3.437830 7.973344 4.352724 46 H 2.753831 4.801424 4.186358 8.556140 5.078369 47 H 2.708628 4.544288 4.448370 9.482082 5.635006 48 H 3.436097 5.731748 5.409441 10.215998 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.385577 0.000000 23 C 2.411390 1.403331 0.000000 24 C 2.793599 2.431434 1.402214 0.000000 25 C 2.419210 2.793159 2.410901 1.386299 0.000000 26 C 7.940343 8.966018 8.909817 7.807719 6.612663 27 C 8.594754 9.481922 9.222767 8.007922 6.944831 28 C 9.981763 10.865319 10.579842 9.345136 8.311438 29 C 10.751448 11.735214 11.576902 10.397619 9.281803 30 C 10.243695 11.330931 11.337529 10.251784 9.042784 31 C 8.889186 10.004381 10.074730 9.039974 7.794465 32 H 7.709861 8.110942 7.806434 7.053831 6.598431 33 H 8.940990 9.878347 9.912296 9.010137 7.978657 34 H 4.990180 5.880527 5.727676 4.619335 3.425074 35 H 6.789722 8.055295 8.376370 7.518764 6.146731 36 H 2.939326 4.259998 5.276488 5.287272 4.287886 37 H 1.085557 2.135694 3.391449 3.878898 3.406999 38 H 2.149751 1.085230 2.159642 3.413187 3.878340 39 H 3.878961 3.413613 2.158891 1.085386 2.150553 40 H 3.400271 3.877865 3.396448 2.145523 1.084748 41 H 8.137578 8.909368 8.518144 7.250457 6.289529 42 H 11.829671 12.800078 12.611654 11.412924 10.321762 43 H 10.982085 12.121477 12.211021 11.171257 9.929608 44 H 6.959562 8.106482 8.420150 7.660612 6.438860 45 H 5.274006 6.366251 6.669023 5.969314 4.791616 46 H 6.440784 7.424057 7.291823 6.128363 4.898746 47 H 6.846273 8.000546 8.139205 7.159999 5.845478 48 H 7.835157 8.930569 8.913677 7.791427 6.513297 26 27 28 29 30 26 C 0.000000 27 C 1.395174 0.000000 28 C 2.410546 1.387863 0.000000 29 C 2.827187 2.431051 1.388272 0.000000 30 C 2.445187 2.789036 2.386456 1.391569 0.000000 31 C 1.396512 2.382616 2.727985 2.397260 1.386526 32 H 5.514096 5.431049 6.208529 6.984485 7.049080 33 H 2.976292 3.440383 3.800849 3.785336 3.355956 34 H 3.195461 3.618505 5.005903 5.883706 5.635577 35 H 2.776929 4.058639 5.025703 5.084833 4.130834 36 H 7.268704 8.278657 9.581327 10.023184 9.212972 37 H 8.249701 9.047030 10.421438 11.076617 10.443309 38 H 9.942915 10.502686 11.886447 12.726753 12.277792 39 H 8.029951 8.042162 9.322367 10.467834 10.465769 40 H 5.800774 6.018968 7.364909 8.383651 8.234278 41 H 2.146924 1.082929 2.149670 3.407357 3.871872 42 H 3.911733 3.407594 2.149392 1.084765 2.165657 43 H 3.413087 3.873421 3.384737 2.165653 1.084920 44 H 2.738150 3.981483 4.911228 4.956896 4.022214 45 H 3.454700 4.470847 5.688432 6.107140 5.408763 46 H 3.325432 3.669647 4.777049 5.493815 5.269910 47 H 4.016411 4.744995 5.684618 6.022715 5.466336 48 H 2.672088 3.206401 3.973794 4.302231 3.913921 31 32 33 34 35 31 C 0.000000 32 H 6.362750 0.000000 33 H 2.916347 4.166017 0.000000 34 H 4.430268 4.939920 4.883042 0.000000 35 H 2.850877 7.101890 4.725170 3.478631 0.000000 36 H 7.840611 8.661370 8.491858 5.138759 5.218964 37 H 9.064457 8.194061 9.137658 5.521912 6.805577 38 H 10.936850 8.862343 10.721312 6.904555 8.927506 39 H 9.333806 7.089186 9.273010 4.922941 8.056447 40 H 7.043774 6.257620 7.393535 2.653872 5.600746 41 H 3.370701 5.081274 4.029731 3.182618 4.534516 42 H 3.392103 7.742163 4.549147 6.939365 6.095332 43 H 2.137484 7.848127 3.890448 6.555327 4.604730 44 H 2.787467 5.169699 2.715779 3.623531 2.568996 45 H 4.091583 4.604253 3.806080 2.529304 3.052489 46 H 4.270832 7.286529 6.107711 2.635308 3.064284 47 H 4.462220 8.515403 6.725926 3.874586 2.519813 48 H 3.104035 7.765618 5.586092 3.737201 2.485376 36 37 38 39 40 36 H 0.000000 37 H 2.326534 0.000000 38 H 4.726988 2.463487 0.000000 39 H 6.301090 4.964221 4.307513 0.000000 40 H 4.753677 4.302024 4.963064 2.479054 0.000000 41 H 8.163156 8.701545 9.951935 7.182426 5.319323 42 H 11.093306 12.161093 13.795800 11.440265 9.404443 43 H 9.735976 11.098285 13.037044 11.437081 9.162093 44 H 5.961714 6.969833 8.909091 8.183858 6.015186 45 H 4.750014 5.376318 7.181625 6.553738 4.505508 46 H 5.815739 6.881031 8.454013 6.351644 4.007802 47 H 5.442591 7.039424 8.939003 7.569420 5.166403 48 H 6.736625 8.123959 9.926688 8.048597 5.661419 41 42 43 44 45 41 H 0.000000 42 H 4.292868 0.000000 43 H 4.956318 2.524616 0.000000 44 H 4.471709 5.953584 4.496907 0.000000 45 H 4.547914 7.162401 6.059144 1.772561 0.000000 46 H 3.495308 6.459060 6.111239 4.753442 4.396711 47 H 4.899151 6.948633 6.056855 4.914129 4.842762 48 H 3.551604 5.208636 4.619622 4.419030 4.745326 46 47 48 46 H 0.000000 47 H 1.776691 0.000000 48 H 1.773988 1.773548 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326657 0.0747675 0.0666102 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3140.6840607280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3140.6293863455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.042868 -0.015873 0.020509 Rot= 0.999999 0.000625 0.000480 -0.000805 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= 39683307. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 72. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2382 72. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3275. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 2773 2656. Error on total polarization charges = 0.00967 SCF Done: E(RAPFD) = -1794.26150080 A.U. after 11 cycles NFock= 11 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 0.001005522 -0.000484694 -0.000516905 2 9 0.000076535 -0.000610183 -0.000084188 3 9 0.000825393 -0.000268591 -0.000431534 4 8 0.003174241 0.002770049 -0.004068072 5 7 0.002606395 0.000587921 0.000953067 6 7 -0.000423431 -0.001176376 0.001148544 7 7 0.000685135 0.001248244 -0.000659384 8 7 -0.001487648 -0.001399389 0.001702597 9 7 -0.000113871 -0.000174886 0.000173191 10 6 -0.002359908 -0.000016210 -0.001322167 11 6 -0.000016058 -0.000294554 0.000540009 12 6 -0.000330668 -0.000047989 -0.000451210 13 6 0.000014252 0.000130937 0.000099787 14 6 0.000391720 0.000023040 -0.000621842 15 6 -0.000263449 -0.000028670 -0.000113965 16 6 -0.002792914 0.001194184 0.000180984 17 6 0.000469047 0.000023158 -0.000234488 18 6 0.000189386 -0.000282366 0.000911730 19 6 0.000393378 0.000289782 -0.000267476 20 6 0.000175313 -0.000088377 -0.000017984 21 6 -0.000126135 0.000090310 -0.000286701 22 6 0.000387710 -0.000200469 0.000055760 23 6 -0.000521300 0.000021413 0.000100404 24 6 0.000336891 -0.000188364 0.000209443 25 6 -0.000422449 0.000274746 0.000083388 26 6 -0.000097844 -0.000523230 0.000199546 27 6 -0.000106333 -0.000184638 0.000166774 28 6 -0.001299169 0.000456340 0.000857863 29 6 0.000483818 -0.000126784 -0.000276220 30 6 -0.000095622 -0.000038736 0.000143048 31 6 -0.000565442 -0.000094367 0.000214366 32 1 -0.000215778 -0.000060200 -0.000078090 33 1 0.000341166 0.000187488 -0.000006698 34 1 -0.000537215 -0.001388675 0.002077917 35 1 -0.000139028 0.000228883 -0.000194286 36 1 -0.000000355 0.000056194 -0.000103886 37 1 0.000017576 -0.000057512 -0.000016104 38 1 -0.000000411 -0.000000514 -0.000080318 39 1 -0.000093422 0.000028589 0.000037808 40 1 0.000094412 -0.000194934 0.000094965 41 1 0.000037371 -0.000084029 0.000073147 42 1 -0.000111957 0.000033399 0.000041355 43 1 0.000033317 0.000007174 -0.000039196 44 1 0.000352855 0.000336464 -0.000020443 45 1 0.000192273 0.000092137 -0.000217656 46 1 -0.000050108 0.000009593 -0.000013950 47 1 -0.000080583 -0.000105717 -0.000023005 48 1 -0.000032607 0.000030411 0.000080073 ------------------------------------------------------------------- Cartesian Forces: Max 0.004068072 RMS 0.000787477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004098389 RMS 0.000744601 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= -1.15D-04 DEPred=-3.76D-04 R= 3.07D-01 Trust test= 3.07D-01 RLast= 2.22D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00216 0.00267 0.00331 0.00537 0.00781 Eigenvalues --- 0.01123 0.01204 0.01289 0.01376 0.01495 Eigenvalues --- 0.01691 0.01705 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 --- 0.02201 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 0.04358 0.04503 Eigenvalues --- 0.04674 0.05274 0.05407 0.05589 0.05637 Eigenvalues --- 0.05818 0.06659 0.07378 0.09373 0.12591 Eigenvalues --- 0.15311 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 0.16329 Eigenvalues --- 0.17204 0.17408 0.19239 0.21973 0.22083 Eigenvalues --- 0.22381 0.22844 0.23359 0.23497 0.23639 Eigenvalues --- 0.23816 0.24175 0.24512 0.24674 0.24958 Eigenvalues --- 0.24986 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.26095 0.27221 0.29159 0.29807 Eigenvalues --- 0.30752 0.31376 0.33105 0.34248 0.34414 Eigenvalues --- 0.34449 0.34562 0.34589 0.34620 0.35277 Eigenvalues --- 0.35350 0.35360 0.35390 0.35421 0.35434 Eigenvalues --- 0.35622 0.35735 0.35872 0.35892 0.36081 Eigenvalues --- 0.37276 0.39187 0.40999 0.41564 0.42324 Eigenvalues --- 0.42952 0.43022 0.44550 0.45334 0.45599 Eigenvalues --- 0.46555 0.46663 0.46851 0.46941 0.47496 Eigenvalues --- 0.47742 0.47868 0.48039 0.49160 0.51636 Eigenvalues --- 0.52304 0.53437 0.54297 0.56146 0.59008 Eigenvalues --- 0.61861 0.64122 1.25967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.60244350D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93401 0.06599 Iteration 1 RMS(Cart)= 0.07241760 RMS(Int)= 0.00079996 Iteration 2 RMS(Cart)= 0.00153130 RMS(Int)= 0.00001008 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28472 -0.00095 0.00011 -0.00275 -0.00264 3.28208 R2 3.24133 0.00009 0.00016 -0.00164 -0.00148 3.23986 R3 2.56316 -0.00027 0.00020 -0.00231 -0.00211 2.56105 R4 2.54048 0.00097 -0.00038 0.00481 0.00443 2.54491 R5 2.65189 0.00089 -0.00033 0.00444 0.00412 2.65601 R6 1.84502 0.00254 -0.00018 0.00464 0.00446 1.84947 R7 2.55121 -0.00111 -0.00017 0.00057 0.00041 2.55162 R8 2.54250 0.00029 0.00033 -0.00310 -0.00277 2.53974 R9 2.72328 0.00077 -0.00037 0.00484 0.00447 2.72776 R10 2.49693 -0.00001 -0.00004 0.00036 0.00032 2.49725 R11 2.56677 0.00000 -0.00005 0.00049 0.00045 2.56721 R12 2.49724 -0.00076 -0.00046 0.00405 0.00359 2.50083 R13 2.46245 0.00136 -0.00008 0.00205 0.00197 2.46442 R14 2.60051 0.00031 -0.00006 0.00101 0.00094 2.60145 R15 2.19815 0.00009 -0.00008 0.00083 0.00075 2.19890 R16 2.04424 -0.00023 -0.00008 0.00045 0.00037 2.04461 R17 2.04229 -0.00013 0.00003 -0.00050 -0.00047 2.04182 R18 2.93823 0.00057 0.00001 0.00111 0.00111 2.93935 R19 2.06073 -0.00006 0.00012 -0.00135 -0.00123 2.05950 R20 2.06200 -0.00026 0.00006 -0.00106 -0.00100 2.06100 R21 2.95142 0.00285 0.00022 0.00381 0.00404 2.95546 R22 2.87486 -0.00137 -0.00015 -0.00104 -0.00119 2.87367 R23 2.89658 0.00011 0.00001 0.00016 0.00017 2.89675 R24 2.83681 0.00246 0.00004 0.00395 0.00399 2.84080 R25 2.06565 0.00029 0.00010 -0.00053 -0.00043 2.06522 R26 2.06421 -0.00005 -0.00004 0.00031 0.00027 2.06448 R27 2.06517 0.00012 0.00007 -0.00047 -0.00040 2.06476 R28 2.06594 -0.00007 -0.00001 -0.00000 -0.00001 2.06593 R29 2.59195 -0.00066 -0.00003 -0.00051 -0.00054 2.59141 R30 2.04299 -0.00010 -0.00004 0.00023 0.00019 2.04318 R31 2.77169 0.00022 0.00002 0.00009 0.00012 2.77181 R32 2.70027 0.00009 0.00014 -0.00135 -0.00121 2.69907 R33 2.65175 -0.00014 -0.00016 0.00143 0.00128 2.65302 R34 2.65160 -0.00014 -0.00018 0.00167 0.00149 2.65309 R35 2.61836 0.00023 0.00002 0.00007 0.00009 2.61846 R36 2.05141 -0.00004 0.00005 -0.00055 -0.00050 2.05091 R37 2.65191 -0.00033 -0.00015 0.00114 0.00098 2.65290 R38 2.05079 -0.00008 0.00001 -0.00023 -0.00022 2.05057 R39 2.64980 -0.00019 -0.00012 0.00103 0.00091 2.65071 R40 2.61973 0.00026 0.00004 -0.00007 -0.00003 2.61969 R41 2.05108 -0.00010 -0.00001 -0.00010 -0.00010 2.05098 R42 2.04988 -0.00008 0.00000 -0.00017 -0.00016 2.04971 R43 2.63650 -0.00055 -0.00009 0.00023 0.00014 2.63664 R44 2.63903 -0.00030 -0.00002 -0.00016 -0.00018 2.63884 R45 2.62268 -0.00025 0.00001 -0.00044 -0.00043 2.62225 R46 2.04644 0.00011 0.00001 0.00009 0.00010 2.04654 R47 2.62345 -0.00008 0.00002 -0.00025 -0.00023 2.62322 R48 2.62968 0.00023 0.00002 0.00008 0.00010 2.62978 R49 2.04991 -0.00004 -0.00001 0.00005 0.00004 2.04995 R50 2.62016 -0.00002 -0.00004 0.00039 0.00035 2.62051 R51 2.05020 -0.00000 0.00002 -0.00017 -0.00015 2.05005 A1 1.56323 0.00092 -0.00004 0.00235 0.00231 1.56555 A2 1.85125 0.00019 0.00061 -0.00551 -0.00490 1.84634 A3 1.91265 0.00089 0.00019 0.00010 0.00029 1.91293 A4 2.10773 -0.00046 -0.00047 0.00397 0.00349 2.11122 A5 2.25722 -0.00042 0.00026 -0.00341 -0.00316 2.25406 A6 1.79079 -0.00165 -0.00054 0.00152 0.00097 1.79177 A7 1.78843 -0.00146 -0.00034 0.00002 -0.00032 1.78810 A8 1.96020 0.00126 0.00022 0.00088 0.00110 1.96130 A9 2.00585 0.00189 0.00061 -0.00157 -0.00096 2.00489 A10 2.12439 -0.00100 -0.00030 0.00052 0.00022 2.12460 A11 2.15292 -0.00088 -0.00031 0.00105 0.00073 2.15365 A12 1.92699 0.00033 0.00008 -0.00004 0.00004 1.92703 A13 2.14216 0.00021 0.00010 -0.00005 0.00004 2.14220 A14 2.21402 -0.00054 -0.00017 0.00005 -0.00013 2.21388 A15 1.93833 0.00129 0.00018 0.00152 0.00170 1.94003 A16 1.90916 -0.00063 0.00024 -0.00353 -0.00330 1.90586 A17 1.86498 -0.00055 -0.00044 0.00138 0.00095 1.86593 A18 1.93279 0.00008 -0.00015 0.00374 0.00360 1.93639 A19 1.92012 -0.00047 -0.00005 -0.00155 -0.00160 1.91852 A20 1.89680 0.00024 0.00021 -0.00175 -0.00155 1.89526 A21 1.91887 -0.00092 0.00017 -0.00102 -0.00085 1.91802 A22 1.92079 0.00281 0.00053 0.01011 0.01065 1.93145 A23 1.87578 -0.00106 -0.00047 -0.00214 -0.00259 1.87318 A24 1.91017 -0.00023 0.00031 -0.00179 -0.00149 1.90867 A25 1.90070 0.00148 -0.00011 0.00114 0.00101 1.90172 A26 1.93721 -0.00212 -0.00045 -0.00638 -0.00683 1.93038 A27 1.93728 -0.00103 -0.00007 0.00232 0.00219 1.93947 A28 1.90377 0.00410 0.00074 0.01324 0.01397 1.91773 A29 1.89573 -0.00130 -0.00036 -0.00594 -0.00627 1.88945 A30 1.91633 -0.00146 -0.00005 0.00140 0.00127 1.91760 A31 1.91220 0.00087 -0.00004 -0.00447 -0.00452 1.90768 A32 1.89800 -0.00117 -0.00022 -0.00677 -0.00697 1.89103 A33 1.91975 0.00003 -0.00022 0.00242 0.00220 1.92195 A34 1.92962 0.00009 0.00026 -0.00238 -0.00211 1.92751 A35 1.92816 -0.00010 -0.00007 0.00034 0.00026 1.92842 A36 1.89880 -0.00004 0.00008 -0.00088 -0.00080 1.89800 A37 1.89404 0.00003 -0.00015 0.00160 0.00145 1.89549 A38 1.89270 -0.00001 0.00010 -0.00109 -0.00100 1.89170 A39 1.98271 -0.00152 -0.00011 -0.00209 -0.00223 1.98048 A40 2.15128 -0.00134 -0.00028 -0.00022 -0.00055 2.15074 A41 2.14911 0.00287 0.00039 0.00251 0.00285 2.15196 A42 1.92601 0.00015 0.00006 -0.00058 -0.00053 1.92548 A43 2.11032 -0.00014 0.00011 -0.00142 -0.00131 2.10902 A44 2.24655 -0.00001 -0.00018 0.00198 0.00180 2.24835 A45 1.99252 -0.00081 -0.00014 -0.00053 -0.00067 1.99185 A46 2.08214 0.00067 0.00007 0.00087 0.00094 2.08309 A47 2.20846 0.00013 0.00007 -0.00033 -0.00026 2.20820 A48 2.11621 -0.00023 0.00008 -0.00135 -0.00127 2.11493 A49 2.08846 0.00041 0.00005 0.00044 0.00049 2.08894 A50 2.07852 -0.00019 -0.00013 0.00091 0.00078 2.07931 A51 2.10666 0.00010 0.00008 -0.00057 -0.00049 2.10617 A52 2.09770 -0.00004 -0.00018 0.00169 0.00152 2.09921 A53 2.07865 -0.00005 0.00009 -0.00109 -0.00100 2.07766 A54 2.08883 0.00003 0.00014 -0.00142 -0.00128 2.08755 A55 2.10217 -0.00003 0.00017 -0.00184 -0.00167 2.10050 A56 2.09214 -0.00001 -0.00032 0.00327 0.00295 2.09509 A57 2.09206 0.00012 0.00011 -0.00081 -0.00070 2.09136 A58 2.09421 -0.00009 0.00020 -0.00224 -0.00204 2.09217 A59 2.09691 -0.00003 -0.00031 0.00305 0.00274 2.09965 A60 2.08862 -0.00000 0.00023 -0.00239 -0.00216 2.08647 A61 2.09235 0.00000 -0.00031 0.00319 0.00288 2.09522 A62 2.10221 0.00000 0.00008 -0.00080 -0.00072 2.10149 A63 2.10677 0.00009 -0.00002 0.00044 0.00042 2.10719 A64 2.08162 0.00014 -0.00018 0.00232 0.00214 2.08376 A65 2.09477 -0.00023 0.00019 -0.00277 -0.00257 2.09220 A66 2.10062 -0.00005 -0.00018 0.00191 0.00171 2.10233 A67 2.13660 -0.00044 0.00003 -0.00118 -0.00116 2.13543 A68 2.04521 0.00049 0.00014 -0.00036 -0.00023 2.04498 A69 2.09492 -0.00030 -0.00001 -0.00075 -0.00076 2.09416 A70 2.08645 0.00010 -0.00013 0.00160 0.00147 2.08792 A71 2.10180 0.00020 0.00014 -0.00084 -0.00070 2.10110 A72 2.07219 -0.00021 0.00014 -0.00196 -0.00182 2.07037 A73 2.07724 -0.00002 -0.00003 0.00024 0.00021 2.07745 A74 2.13375 0.00023 -0.00011 0.00172 0.00161 2.13536 A75 2.06462 -0.00012 0.00010 -0.00121 -0.00111 2.06351 A76 2.09820 0.00018 -0.00021 0.00267 0.00246 2.10066 A77 2.12036 -0.00006 0.00011 -0.00145 -0.00134 2.11901 A78 2.08202 -0.00011 -0.00002 0.00001 -0.00001 2.08201 A79 2.12013 0.00001 0.00013 -0.00140 -0.00127 2.11886 A80 2.08104 0.00011 -0.00011 0.00139 0.00128 2.08232 A81 2.08356 -0.00027 0.00011 -0.00175 -0.00164 2.08192 A82 2.05370 0.00046 -0.00001 0.00121 0.00119 2.05489 A83 2.14585 -0.00019 -0.00010 0.00059 0.00049 2.14634 A84 3.14525 -0.00037 -0.00036 -0.00821 -0.00858 3.13667 A85 3.13741 0.00034 0.00048 0.00621 0.00669 3.14410 D1 -0.00364 0.00027 0.00019 0.00880 0.00898 0.00535 D2 -3.13195 -0.00031 -0.00058 -0.00709 -0.00764 -3.13960 D3 0.01007 -0.00019 -0.00011 -0.00634 -0.00645 0.00361 D4 -3.10726 -0.00008 0.00017 -0.00542 -0.00526 -3.11251 D5 1.23867 0.00027 -0.00326 0.04393 0.04068 1.27935 D6 -0.86665 -0.00066 -0.00410 0.04035 0.03624 -0.83040 D7 -2.97816 0.00092 -0.00357 0.04349 0.03991 -2.93825 D8 0.01026 -0.00000 0.00014 -0.00205 -0.00191 0.00834 D9 3.04858 0.00009 -0.00003 0.00379 0.00377 3.05235 D10 -0.01142 -0.00007 -0.00025 0.00171 0.00146 -0.00996 D11 3.13717 0.00005 -0.00051 0.00720 0.00668 -3.13934 D12 -3.03824 -0.00019 0.00000 -0.00538 -0.00537 -3.04361 D13 0.11034 -0.00006 -0.00026 0.00011 -0.00014 0.11020 D14 -1.58010 0.00027 -0.00047 0.01068 0.01021 -1.56989 D15 2.56448 -0.00025 -0.00057 0.00737 0.00680 2.57128 D16 0.51414 0.00010 -0.00070 0.01053 0.00983 0.52397 D17 1.43560 0.00047 -0.00070 0.01817 0.01747 1.45307 D18 -0.70300 -0.00006 -0.00080 0.01485 0.01405 -0.68895 D19 -2.75334 0.00030 -0.00093 0.01801 0.01709 -2.73625 D20 -0.00615 0.00006 0.00001 0.00183 0.00184 -0.00432 D21 3.12793 0.00001 -0.00001 0.00042 0.00041 3.12834 D22 -0.00038 -0.00010 -0.00015 -0.00085 -0.00100 -0.00138 D23 -3.13432 -0.00004 -0.00013 0.00059 0.00046 -3.13386 D24 0.00703 0.00009 0.00023 -0.00053 -0.00030 0.00673 D25 3.14128 -0.00004 0.00051 -0.00631 -0.00579 3.13549 D26 -0.00394 -0.00026 -0.00021 -0.00868 -0.00889 -0.01282 D27 3.12440 0.00028 0.00055 0.00716 0.00772 3.13212 D28 0.01212 0.00011 0.00012 0.00367 0.00380 0.01591 D29 -3.13988 0.00010 -0.00004 0.00479 0.00475 -3.13512 D30 0.94549 -0.00146 -0.00424 0.00687 0.00263 0.94812 D31 3.05721 0.00130 -0.00326 0.01759 0.01433 3.07154 D32 -1.10542 -0.00052 -0.00370 0.00937 0.00566 -1.09976 D33 3.07036 -0.00132 -0.00391 0.00598 0.00208 3.07244 D34 -1.10111 0.00144 -0.00294 0.01671 0.01378 -1.08733 D35 1.01944 -0.00038 -0.00337 0.00848 0.00511 1.02456 D36 -1.11565 -0.00127 -0.00378 0.00519 0.00142 -1.11423 D37 0.99607 0.00148 -0.00281 0.01592 0.01311 1.00918 D38 3.11662 -0.00034 -0.00324 0.00769 0.00445 3.12107 D39 -1.04195 0.00054 0.00141 0.04159 0.04299 -0.99896 D40 1.07174 0.00076 0.00179 0.05351 0.05533 1.12707 D41 3.13790 0.00094 0.00173 0.04951 0.05125 -3.09404 D42 3.13068 0.00005 0.00066 0.03761 0.03825 -3.11426 D43 -1.03882 0.00027 0.00104 0.04953 0.05059 -0.98822 D44 1.02735 0.00045 0.00098 0.04553 0.04650 1.07385 D45 1.03230 -0.00030 0.00088 0.04139 0.04224 1.07454 D46 -3.13720 -0.00008 0.00126 0.05331 0.05458 -3.08262 D47 -1.07103 0.00010 0.00120 0.04931 0.05049 -1.02054 D48 -0.02742 0.00048 -0.00143 -0.02149 -0.02292 -0.05033 D49 -3.12596 0.00026 -0.00119 -0.03179 -0.03297 3.12425 D50 2.05062 -0.00040 -0.00155 -0.02329 -0.02484 2.02578 D51 -1.04793 -0.00062 -0.00131 -0.03359 -0.03490 -1.08283 D52 -2.12858 -0.00104 -0.00152 -0.02875 -0.03028 -2.15885 D53 1.05606 -0.00126 -0.00128 -0.03905 -0.04033 1.01573 D54 0.99884 0.00172 -0.00005 0.01352 0.01347 1.01231 D55 3.09624 0.00174 0.00007 0.01247 0.01254 3.10878 D56 -1.09171 0.00172 0.00032 0.00978 0.01009 -1.08161 D57 -1.10744 -0.00177 -0.00090 -0.00547 -0.00636 -1.11380 D58 0.98996 -0.00175 -0.00078 -0.00652 -0.00729 0.98267 D59 3.08520 -0.00177 -0.00053 -0.00921 -0.00974 3.07546 D60 3.09240 0.00001 -0.00057 0.00471 0.00414 3.09654 D61 -1.09339 0.00004 -0.00045 0.00366 0.00321 -1.09018 D62 1.00185 0.00002 -0.00020 0.00097 0.00077 1.00261 D63 2.36387 -0.00008 -0.00163 0.00341 0.00176 2.36563 D64 -0.76320 -0.00067 -0.00247 -0.01394 -0.01644 -0.77964 D65 -1.79290 0.00034 -0.00128 0.01562 0.01437 -1.77853 D66 1.36322 -0.00025 -0.00211 -0.00173 -0.00384 1.35938 D67 0.29913 -0.00018 -0.00149 0.00688 0.00540 0.30453 D68 -2.82794 -0.00077 -0.00232 -0.01048 -0.01280 -2.84074 D69 -0.01459 0.00011 0.00002 0.00301 0.00303 -0.01156 D70 3.13829 0.00011 0.00020 0.00179 0.00198 3.14027 D71 3.10032 -0.00002 -0.00028 0.00194 0.00165 3.10197 D72 -0.02999 -0.00002 -0.00011 0.00071 0.00060 -0.02939 D73 2.85004 -0.00004 -0.00008 -0.00088 -0.00096 2.84908 D74 -0.28924 -0.00005 -0.00020 -0.00018 -0.00038 -0.28962 D75 -0.30336 -0.00005 -0.00027 0.00039 0.00012 -0.30323 D76 2.84054 -0.00007 -0.00039 0.00109 0.00070 2.84125 D77 3.13134 0.00003 -0.00018 0.00251 0.00233 3.13367 D78 -0.03068 0.00002 -0.00041 0.00467 0.00426 -0.02642 D79 -0.01255 0.00004 -0.00006 0.00182 0.00175 -0.01080 D80 3.10862 0.00004 -0.00029 0.00397 0.00368 3.11230 D81 -3.13492 -0.00002 0.00019 -0.00253 -0.00234 -3.13726 D82 -0.00115 -0.00006 0.00028 -0.00448 -0.00420 -0.00535 D83 0.00893 -0.00004 0.00008 -0.00184 -0.00176 0.00716 D84 -3.14048 -0.00008 0.00017 -0.00380 -0.00363 3.13907 D85 0.00733 -0.00001 -0.00002 -0.00007 -0.00009 0.00724 D86 3.13875 -0.00002 -0.00009 0.00043 0.00034 3.13909 D87 -3.11406 -0.00001 0.00021 -0.00224 -0.00203 -3.11608 D88 0.01736 -0.00001 0.00014 -0.00173 -0.00159 0.01576 D89 3.13988 -0.00003 0.00009 -0.00175 -0.00167 3.13822 D90 0.00161 -0.00003 0.00010 -0.00168 -0.00159 0.00002 D91 0.00841 -0.00003 0.00015 -0.00222 -0.00207 0.00634 D92 -3.12986 -0.00002 0.00016 -0.00216 -0.00200 -3.13186 D93 3.13974 0.00004 -0.00007 0.00172 0.00165 3.14139 D94 0.00185 0.00004 -0.00018 0.00279 0.00262 0.00447 D95 -0.00517 0.00003 -0.00008 0.00166 0.00158 -0.00359 D96 3.14012 0.00003 -0.00019 0.00273 0.00254 -3.14052 D97 -0.00017 0.00000 -0.00001 0.00012 0.00011 -0.00006 D98 -3.13389 0.00004 -0.00010 0.00206 0.00197 -3.13192 D99 3.13770 0.00000 0.00010 -0.00095 -0.00085 3.13685 D100 0.00398 0.00004 0.00001 0.00100 0.00100 0.00499 D101 -3.10138 0.00001 0.00022 -0.00339 -0.00318 -3.10455 D102 0.03264 -0.00008 -0.00025 -0.00098 -0.00123 0.03140 D103 -0.00063 0.00020 -0.00001 0.00636 0.00635 0.00572 D104 3.13338 0.00011 -0.00048 0.00877 0.00829 -3.14151 D105 -0.02991 -0.00020 -0.00033 -0.00027 -0.00061 -0.03052 D106 3.09851 0.00005 -0.00023 0.00466 0.00443 3.10293 D107 -3.12975 -0.00041 -0.00009 -0.01031 -0.01040 -3.14015 D108 -0.00133 -0.00016 0.00002 -0.00538 -0.00537 -0.00670 D109 3.14036 -0.00008 0.00007 -0.00315 -0.00307 3.13729 D110 0.00220 -0.00011 0.00000 -0.00321 -0.00321 -0.00100 D111 0.00641 0.00001 0.00055 -0.00559 -0.00504 0.00137 D112 -3.13174 -0.00002 0.00048 -0.00566 -0.00517 -3.13692 D113 -3.13991 -0.00007 -0.00007 -0.00138 -0.00146 -3.14137 D114 0.00033 0.00002 -0.00012 0.00165 0.00153 0.00186 D115 -0.00177 -0.00004 -0.00001 -0.00132 -0.00133 -0.00309 D116 3.13847 0.00004 -0.00005 0.00171 0.00166 3.14013 D117 -0.00019 0.00009 0.00001 0.00241 0.00243 0.00223 D118 3.14075 0.00013 0.00005 0.00322 0.00327 -3.13916 D119 -3.14041 0.00000 0.00006 -0.00066 -0.00060 -3.14101 D120 0.00053 0.00004 0.00010 0.00015 0.00025 0.00077 D121 3.13039 0.00025 0.00009 0.00583 0.00591 3.13630 D122 0.00176 0.00001 -0.00002 0.00100 0.00097 0.00273 D123 -0.01057 0.00021 0.00005 0.00504 0.00509 -0.00548 D124 -3.13920 -0.00003 -0.00006 0.00021 0.00015 -3.13905 Item Value Threshold Converged? Maximum Force 0.004098 0.000002 NO RMS Force 0.000745 0.000001 NO Maximum Displacement 0.280015 0.000006 NO RMS Displacement 0.072231 0.000004 NO Predicted change in Energy=-3.424220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003415 7.921517 6.651867 2 9 0 -2.038809 10.773049 2.888417 3 9 0 2.401497 9.616791 -0.012373 4 8 0 1.073724 8.338083 4.420503 5 7 0 1.137029 11.083215 5.106211 6 7 0 2.177549 10.774103 5.909309 7 7 0 2.759698 12.404277 4.458221 8 7 0 -0.521477 7.348895 6.468365 9 7 0 3.785605 4.385656 12.005401 10 6 0 3.124010 11.593075 5.485245 11 6 0 1.502931 12.048412 4.245531 12 6 0 -0.093460 10.330643 5.162149 13 6 0 -0.061914 9.128974 4.175044 14 6 0 -1.368408 8.285824 4.342796 15 6 0 -1.362019 7.066438 3.413913 16 6 0 -1.508631 7.839199 5.771339 17 6 0 -2.219452 7.262093 8.026614 18 6 0 -0.896909 7.024848 7.752559 19 6 0 2.993164 4.835992 11.282064 20 6 0 0.099064 6.467318 8.673776 21 6 0 -0.124335 6.446083 10.059644 22 6 0 0.819675 5.908355 10.919676 23 6 0 2.015079 5.387632 10.399430 24 6 0 2.254739 5.410440 9.017549 25 6 0 1.300660 5.947240 8.167047 26 6 0 0.053990 9.659319 2.754559 27 6 0 1.182622 9.377258 1.984268 28 6 0 1.298256 9.902579 0.705128 29 6 0 0.320754 10.712704 0.143747 30 6 0 -0.812243 10.997550 0.899917 31 6 0 -0.925378 10.470393 2.177523 32 1 0 4.106575 11.610141 5.937921 33 1 0 0.829837 12.457898 3.506131 34 1 0 0.890157 7.860166 5.254619 35 1 0 -2.221256 8.923216 4.096339 36 1 0 -2.768736 7.066142 8.937051 37 1 0 -1.034624 6.867772 10.473665 38 1 0 0.642582 5.896763 11.990180 39 1 0 3.179913 5.005830 8.619694 40 1 0 1.476547 5.959409 7.096811 41 1 0 1.966966 8.752047 2.392636 42 1 0 0.445070 11.107259 -0.859066 43 1 0 -1.608781 11.623013 0.511075 44 1 0 -0.929603 10.994019 4.941805 45 1 0 -0.197450 9.968288 6.185561 46 1 0 -0.488531 6.442934 3.618278 47 1 0 -2.263652 6.467792 3.563947 48 1 0 -1.327964 7.382371 2.367869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819259 0.000000 3 F 8.746377 5.428428 0.000000 4 O 4.666430 4.238420 4.800881 0.000000 5 N 5.434028 3.885970 5.472584 2.830186 0.000000 6 N 5.960791 5.186855 6.037867 3.060910 1.350259 7 N 7.623692 5.305738 5.280586 4.402030 2.190468 8 N 2.553738 5.181038 7.462379 2.777931 4.307116 9 N 9.340954 12.563518 13.179811 8.972551 9.973519 10 C 7.237865 5.837008 5.886555 3.991532 2.086077 11 C 6.567257 4.001528 4.984972 3.739168 1.343971 12 C 4.060909 3.024891 5.788788 2.425418 1.443467 13 C 4.030512 2.875153 4.882706 1.405500 2.474590 14 C 2.852678 2.958200 5.911950 2.443927 3.832156 15 C 3.729569 3.804360 5.692783 2.926285 5.024301 16 C 1.736802 4.147264 7.204183 2.956721 4.238579 17 C 1.714458 6.225794 9.566769 5.000680 5.864784 18 C 2.540256 6.246024 8.825634 4.087857 5.254561 19 C 8.180352 11.446516 12.278861 7.939139 8.978541 20 C 3.978465 7.521981 9.522057 4.747637 5.925487 21 C 4.698824 8.591527 10.857197 6.067530 6.901488 22 C 6.073140 9.815156 11.651796 6.943153 7.789497 23 C 6.756484 10.092177 11.244587 6.733416 7.824884 24 C 6.288890 9.206432 9.962651 5.576623 6.980559 25 C 4.971780 7.893315 9.032184 4.450194 5.981114 26 C 5.249446 2.374473 3.628844 2.358153 2.954779 27 C 6.436502 3.625374 2.351512 2.650845 3.557934 28 C 7.602149 4.081724 1.346708 4.037582 4.559542 29 C 7.822815 3.619999 2.356881 4.949386 5.042780 30 C 6.880999 2.347126 3.614815 4.798349 4.636799 31 C 5.552905 1.355249 4.073374 3.684306 3.634046 32 H 8.041618 6.911290 6.502824 4.712442 3.128513 33 H 6.720731 3.383699 4.787679 4.227107 2.131754 34 H 4.137144 4.760529 5.754223 0.978699 3.235895 35 H 2.854102 2.216810 6.223536 3.362195 4.118679 36 H 2.451287 7.131614 10.645623 6.064778 6.787283 37 H 4.426359 8.590435 11.371940 6.576300 7.162095 38 H 6.774253 10.668182 12.688328 7.965296 8.633238 39 H 7.113867 9.661439 9.817304 5.759614 7.311125 40 H 4.910998 7.296537 8.048135 3.603191 5.507373 41 H 6.598145 4.514032 2.592425 2.254216 3.672414 42 H 8.857489 4.508324 2.601151 5.994780 6.005324 43 H 7.304479 2.561078 4.514559 5.768034 5.380161 44 H 4.082313 2.344263 6.126733 3.367353 2.075079 45 H 3.504305 3.861269 6.729967 2.718250 2.046679 46 H 4.208742 4.656818 5.622033 2.583756 5.136983 47 H 3.492251 4.363729 6.668573 3.920428 5.936778 48 H 4.631463 3.503280 4.956517 3.300726 5.222159 6 7 8 9 10 6 N 0.000000 7 N 2.258766 0.000000 8 N 4.396514 6.353241 0.000000 9 N 8.975547 11.059417 7.615150 0.000000 10 C 1.321490 1.358511 5.680596 9.741511 0.000000 11 C 2.201620 1.323382 5.578949 11.141994 2.090962 12 C 2.431540 3.596663 3.283324 9.860026 3.471346 13 C 3.275564 4.332354 2.939252 9.930607 4.235391 14 C 4.606443 5.832345 2.472483 10.024504 5.694289 15 C 5.701081 6.824342 3.180561 10.368139 6.701143 16 C 4.713876 6.386145 1.304115 8.878031 5.969490 17 C 6.012554 7.997963 2.306251 7.756633 7.332704 18 C 5.187175 7.291207 1.376629 6.854046 6.494398 19 C 8.049403 10.193051 6.468314 1.163607 8.903843 20 C 5.523656 7.752249 2.454809 5.387358 6.752068 21 C 6.423061 8.671428 3.724255 4.828971 7.613699 22 C 7.114991 9.365420 4.867033 3.506302 8.195062 23 C 7.014389 9.224193 5.072864 2.591884 7.992901 24 C 6.199677 8.363983 4.238316 3.510128 7.173408 25 C 5.400456 7.587985 2.858381 4.831818 6.510923 26 C 3.962915 4.214038 4.411527 11.283375 4.541045 27 C 4.283340 4.215502 5.208199 11.494117 4.575552 28 C 5.349412 4.741309 6.561069 12.818717 5.388940 29 C 6.057488 5.236845 7.212860 13.882924 6.096302 30 C 5.838047 5.234421 6.663696 13.718204 6.072394 31 C 4.862780 4.745659 5.321486 12.482170 5.347803 32 H 2.102598 2.152729 6.313355 9.439837 1.081961 33 H 3.229049 2.152606 6.058283 12.088642 3.150880 34 H 3.252235 4.977789 1.930619 8.125817 4.356364 35 H 5.105108 6.087581 3.315756 10.919024 6.134255 36 H 6.883453 8.894896 3.350303 7.717458 8.193445 37 H 6.812549 9.013065 4.066599 5.633979 8.031629 38 H 7.944908 10.176460 5.827020 3.487445 8.995535 39 H 6.451658 8.498909 4.880416 3.494924 7.295183 40 H 5.008278 7.081311 2.513508 5.648248 6.086828 41 H 4.062025 4.270112 4.977224 10.713453 4.355965 42 H 6.994525 5.942499 8.291608 14.894081 6.903841 43 H 6.648148 5.939187 7.412127 14.615002 6.866046 44 H 3.261720 3.979148 3.972893 10.760949 4.133518 45 H 2.523148 4.202674 2.654466 8.994501 3.763306 46 H 5.578157 6.840622 2.990794 9.635584 6.562010 47 H 6.615838 7.827875 3.499594 10.591834 7.680288 48 H 6.027791 6.804270 4.179188 11.314191 6.875183 11 12 13 14 15 11 C 0.000000 12 C 2.517813 0.000000 13 C 3.313129 1.555436 0.000000 14 C 4.734038 2.545215 1.563960 0.000000 15 C 5.806857 3.914154 2.554143 1.532894 0.000000 16 C 5.395838 2.929354 2.510910 1.503287 2.485178 17 C 7.145738 4.705422 4.793204 3.916991 4.695794 18 C 6.579869 4.275983 4.233577 3.665904 4.363703 19 C 10.185902 8.784748 8.847199 8.892587 9.265545 20 C 7.261461 5.224353 5.229619 4.921161 5.491800 21 C 8.236382 6.251097 6.467636 6.133084 6.788405 22 C 9.094578 7.317073 7.525931 7.327716 7.901736 23 C 9.082883 7.503892 7.553444 7.518665 7.938554 24 C 8.209753 6.677315 6.530255 6.576347 6.871972 25 C 7.255584 5.494287 5.283571 5.217067 5.561901 26 C 3.167048 2.503779 1.520683 2.536178 3.027021 27 C 3.514395 3.554751 2.531800 3.641653 3.722763 28 C 4.144990 4.688832 3.806421 4.791411 4.739015 29 C 4.472839 5.049941 4.348102 5.135662 5.178896 30 C 4.202079 4.373561 3.844610 4.417714 4.698517 31 C 3.558579 3.101550 2.556377 3.107575 3.647769 32 H 3.136117 4.458613 5.161417 6.600829 7.544625 33 H 1.080484 2.849577 3.510613 4.789415 5.820702 34 H 4.351454 2.660697 1.918800 2.472594 3.015045 35 H 4.864018 2.764836 2.170550 1.092867 2.156761 36 H 8.067249 5.662504 5.853108 4.955373 5.699465 37 H 8.489280 6.410107 6.762531 6.301575 7.070132 38 H 9.927869 8.174537 8.486451 8.260399 8.884758 39 H 8.458341 7.143053 6.874930 7.052478 7.209397 40 H 6.723575 5.031454 4.577088 4.592448 4.779823 41 H 3.809799 3.795724 2.726794 3.891685 3.868646 42 H 5.297334 6.094931 5.432578 6.189392 6.152410 43 H 4.879536 5.059537 4.694433 5.086914 5.408302 44 H 2.741124 1.089842 2.195268 2.808146 4.236429 45 H 3.313899 1.090636 2.182887 2.756377 4.178395 46 H 5.981701 4.201654 2.776112 2.166876 1.092475 47 H 6.767202 4.710159 3.507560 2.171015 1.092625 48 H 5.771613 4.245504 2.814140 2.172141 1.093243 16 17 18 19 20 16 C 0.000000 17 C 2.434047 0.000000 18 C 2.227690 1.371317 0.000000 19 C 7.723569 6.607215 5.690446 0.000000 20 C 3.590388 2.534956 1.466780 4.223767 0.000000 21 C 4.716631 3.031270 2.500896 3.715577 1.403919 22 C 5.971143 4.408935 3.771452 2.450581 2.424002 23 C 6.312364 5.203375 4.262169 1.428286 2.795482 24 C 5.531700 4.942566 3.760239 2.450162 2.425306 25 C 4.148619 3.760285 2.482407 3.715209 1.403954 26 C 3.854294 6.221719 5.729279 10.228469 6.725179 27 C 4.893912 7.249688 6.567454 10.504769 7.375050 28 C 6.148385 8.541111 7.922522 11.849667 8.760047 29 C 6.578257 8.972120 8.542657 12.873991 9.530679 30 C 5.847297 8.168457 7.921378 12.658393 9.043581 31 C 4.492091 6.795563 6.553901 11.401497 7.699052 32 H 6.765966 7.955298 7.025146 8.699923 7.070621 33 H 5.650839 7.531887 7.108575 11.101288 7.945165 34 H 2.453900 4.208481 3.182933 7.063878 3.775777 35 H 2.118620 4.266895 4.327313 9.773957 5.689310 36 H 3.493882 1.081205 2.215505 6.608491 2.941458 37 H 4.824959 2.747247 2.729113 4.583091 2.164535 38 H 6.861105 5.075945 4.647585 2.674304 3.408736 39 H 6.174427 5.881803 4.631289 2.674311 3.410352 40 H 3.768525 4.027646 2.682995 4.591137 2.154588 41 H 4.932413 7.175498 6.317735 9.767831 6.939868 42 H 7.645877 10.041926 9.624296 13.900670 10.607726 43 H 6.480560 8.710561 8.607495 13.537200 9.804469 44 H 3.313048 5.010691 4.863715 9.669968 5.956239 45 H 2.534521 3.847266 3.407135 7.905367 4.305337 46 H 2.761491 4.806302 4.194958 8.569603 5.089590 47 H 2.706177 4.533020 4.441032 9.479780 5.629634 48 H 3.438741 5.729801 5.413734 10.228347 6.529793 21 22 23 24 25 21 C 0.000000 22 C 1.385627 0.000000 23 C 2.410989 1.403852 0.000000 24 C 2.796160 2.434218 1.402695 0.000000 25 C 2.421028 2.794607 2.409791 1.386281 0.000000 26 C 7.982540 9.018045 8.974254 7.881707 6.680474 27 C 8.689742 9.592003 9.350136 8.145681 7.071471 28 C 10.073633 10.978153 10.718119 9.496868 8.445409 29 C 10.804035 11.808951 11.679305 10.516589 9.383134 30 C 10.251325 11.355995 11.388840 10.320761 9.098415 31 C 8.886201 10.014122 10.103490 9.083073 7.828700 32 H 7.845808 8.254208 7.937193 7.165870 6.701538 33 H 8.944322 9.892283 9.945403 9.059400 8.020878 34 H 5.110488 5.992279 5.817900 4.692855 3.508566 35 H 6.789276 8.055717 8.377103 7.522794 6.150690 36 H 2.938969 4.260043 5.276441 5.289908 4.290084 37 H 1.085293 2.134908 3.390725 3.881237 3.409020 38 H 2.148694 1.085115 2.161816 3.416445 3.879686 39 H 3.881474 3.416898 2.161035 1.085331 2.150055 40 H 3.402654 3.879225 3.394737 2.143871 1.084661 41 H 8.274903 9.061638 8.685065 7.425538 6.454048 42 H 11.885664 12.880516 12.725282 11.544530 10.432092 43 H 10.962635 12.119971 12.238951 11.219757 9.964595 44 H 6.893798 8.041075 8.359928 7.611049 6.391105 45 H 5.236391 6.318975 6.605633 5.899776 4.726462 46 H 6.451654 7.436908 7.305187 6.143591 4.913066 47 H 6.838949 7.995413 8.136223 7.160700 5.844983 48 H 7.841477 8.939714 8.925295 7.806569 6.526847 26 27 28 29 30 26 C 0.000000 27 C 1.395248 0.000000 28 C 2.409884 1.387635 0.000000 29 C 2.827919 2.431820 1.388150 0.000000 30 C 2.445592 2.789381 2.385604 1.391621 0.000000 31 C 1.396415 2.382427 2.726703 2.397458 1.386712 32 H 5.510258 5.400614 6.179364 6.979275 7.067638 33 H 2.999808 3.454109 3.820299 3.822367 3.409016 34 H 3.191617 3.616946 5.003584 5.880663 5.630698 35 H 2.742073 4.031548 4.984618 5.028624 4.062671 36 H 7.274307 8.324402 9.609908 10.008224 9.158567 37 H 8.280242 9.125983 10.491744 11.105303 10.428863 38 H 9.989993 10.607722 11.992867 12.791983 12.293432 39 H 8.113332 8.193133 9.495216 10.610602 10.556181 40 H 5.879469 6.156800 7.512256 8.501457 8.308003 41 H 2.147931 1.082981 2.149088 3.407593 3.872272 42 H 3.912514 3.409023 2.150787 1.084787 2.164923 43 H 3.413814 3.873712 3.383550 2.164877 1.084839 44 H 2.744617 3.977743 4.909585 4.966275 4.043593 45 H 3.454049 4.461477 5.681249 6.109517 5.419906 46 H 3.374235 3.751399 4.862940 5.564013 5.314019 47 H 4.026464 4.778826 5.714699 6.032926 5.451821 48 H 2.691433 3.229514 4.001647 4.330832 3.935780 31 32 33 34 35 31 C 0.000000 32 H 6.384369 0.000000 33 H 2.965832 4.167650 0.000000 34 H 4.424700 4.987440 4.919348 0.000000 35 H 2.784764 7.117052 4.706537 3.486054 0.000000 36 H 7.789615 8.769983 8.456693 5.251502 5.213535 37 H 9.045263 8.336364 9.125364 5.650494 6.804648 38 H 10.939142 9.015086 10.726726 7.020259 8.926013 39 H 9.392360 7.188013 9.338346 4.971312 8.060972 40 H 7.093491 6.339625 7.452623 2.711163 5.608987 41 H 3.371148 5.031468 4.033146 3.185265 4.524721 42 H 3.391843 7.736830 4.585544 6.936775 6.036172 43 H 2.138369 7.881377 3.951487 6.550184 4.529696 44 H 2.813443 5.170583 2.701802 3.637363 2.582907 45 H 4.104432 4.613202 3.799056 2.548278 3.090763 46 H 4.299655 7.293543 6.158771 2.566503 3.063115 47 H 4.442292 8.524042 6.741987 3.839738 2.512836 48 H 3.119965 7.755870 5.631404 3.671739 2.481891 36 37 38 39 40 36 H 0.000000 37 H 2.325441 0.000000 38 H 4.725054 2.460832 0.000000 39 H 6.303334 4.966524 4.311843 0.000000 40 H 4.757496 4.305142 4.964321 2.475871 0.000000 41 H 8.252182 8.824006 10.100470 7.367607 5.492596 42 H 11.073531 12.189895 13.866918 11.599728 9.532066 43 H 9.649230 11.054193 13.024148 11.509492 9.217786 44 H 5.896831 6.902059 8.839308 8.140847 5.981714 45 H 4.754436 5.357415 7.139788 6.477466 4.438892 46 H 5.820401 6.890214 8.465605 6.366860 4.024367 47 H 5.429860 7.029559 8.931611 7.571678 5.169978 48 H 6.732754 8.127410 9.933728 8.065619 5.679173 41 42 43 44 45 41 H 0.000000 42 H 4.293804 0.000000 43 H 4.956680 2.522219 0.000000 44 H 4.462602 5.962605 4.526399 0.000000 45 H 4.533235 7.164974 6.076987 1.770621 0.000000 46 H 3.586595 6.532545 6.143524 4.760109 4.370788 47 H 4.948527 6.958798 6.027038 4.915782 4.836892 48 H 3.568359 5.237513 4.637843 4.452846 4.747610 46 47 48 46 H 0.000000 47 H 1.776126 0.000000 48 H 1.775024 1.772730 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2356500 0.0739520 0.0657368 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0935578319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0391907784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.005516 0.006967 -0.006305 Rot= 1.000000 -0.000051 0.000378 -0.000034 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2432 2175. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3110 1641. Error on total polarization charges = 0.00967 SCF Done: E(RAPFD) = -1794.26138154 A.U. after 11 cycles NFock= 11 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 -0.000203307 0.000706152 -0.000262496 2 9 -0.000226921 0.001132383 0.000124008 3 9 -0.000678171 0.000141296 0.000322108 4 8 -0.001618471 -0.001444316 0.002284555 5 7 0.001583967 -0.000411253 0.001340716 6 7 -0.000519377 -0.001882009 0.001384790 7 7 -0.000729273 0.000847472 -0.000927247 8 7 0.000309714 0.000034272 -0.001604300 9 7 -0.000370609 0.000311877 -0.000612421 10 6 -0.003314925 0.000199926 -0.001640835 11 6 0.002136042 0.000924509 0.000413079 12 6 0.001598769 0.000100636 -0.000368305 13 6 -0.001154248 0.000284830 0.000164358 14 6 0.000332022 -0.000040173 0.000581156 15 6 0.000174745 0.000080524 0.000206368 16 6 0.000058907 -0.000841948 0.000165629 17 6 -0.000103750 -0.000150237 -0.000240616 18 6 0.000791530 -0.000150235 -0.000300532 19 6 0.000623044 -0.000570084 0.001221115 20 6 0.000403788 -0.000116416 0.000090127 21 6 0.000387499 -0.000251476 -0.000833331 22 6 0.000548644 -0.000191910 -0.000703625 23 6 -0.000016767 0.000089727 -0.000116752 24 6 -0.000699301 0.000199166 0.000667608 25 6 -0.000771525 0.000265815 0.000251864 26 6 -0.000240796 -0.001098574 -0.000479389 27 6 -0.000077912 0.000051539 0.000366682 28 6 0.000441004 0.000056534 -0.000147358 29 6 0.000310386 -0.000180258 -0.000103293 30 6 -0.000009486 -0.000094765 0.000210921 31 6 0.000119217 -0.000039563 -0.000157344 32 1 -0.000358451 -0.000065589 -0.000161438 33 1 0.000325557 0.000151679 -0.000353196 34 1 0.000733593 0.001604818 -0.000260441 35 1 0.000196954 -0.000157814 0.000142125 36 1 0.000095358 -0.000035642 -0.000136118 37 1 -0.000127123 0.000154797 -0.000114043 38 1 0.000320013 -0.000125088 0.000023708 39 1 0.000001479 0.000029474 0.000288568 40 1 -0.000201531 0.000180094 -0.000001363 41 1 0.000061913 0.000049793 0.000071940 42 1 0.000088714 -0.000052150 0.000097758 43 1 -0.000090514 -0.000002903 0.000065227 44 1 -0.000388251 0.000428729 -0.000734162 45 1 0.000372899 0.000047369 -0.000018643 46 1 -0.000171534 -0.000040492 -0.000225509 47 1 -0.000173846 -0.000214933 -0.000025902 48 1 0.000230333 0.000084417 0.000044248 ------------------------------------------------------------------- Cartesian Forces: Max 0.003314925 RMS 0.000681477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003242913 RMS 0.000651499 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= 1.19D-04 DEPred=-3.42D-04 R=-3.48D-01 Trust test=-3.48D-01 RLast= 1.92D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00212 0.00328 0.00356 0.00605 0.00811 Eigenvalues --- 0.01122 0.01204 0.01282 0.01481 0.01628 Eigenvalues --- 0.01695 0.01712 0.01736 0.01802 0.01828 Eigenvalues --- 0.02016 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 0.02267 0.02342 0.02392 Eigenvalues --- 0.02461 0.02515 0.02557 0.04342 0.04501 Eigenvalues --- 0.04833 0.05395 0.05558 0.05595 0.05625 Eigenvalues --- 0.05831 0.06689 0.07402 0.09381 0.12464 Eigenvalues --- 0.14717 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 0.16056 0.16364 Eigenvalues --- 0.17510 0.17564 0.19985 0.21890 0.22046 Eigenvalues --- 0.22366 0.22725 0.23320 0.23495 0.23725 Eigenvalues --- 0.23753 0.24372 0.24621 0.24875 0.24963 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26055 0.27211 0.28690 0.29169 0.29862 Eigenvalues --- 0.30623 0.31762 0.33238 0.34265 0.34440 Eigenvalues --- 0.34449 0.34557 0.34583 0.34749 0.35280 Eigenvalues --- 0.35359 0.35362 0.35391 0.35423 0.35439 Eigenvalues --- 0.35634 0.35865 0.35887 0.35916 0.36116 Eigenvalues --- 0.38115 0.38931 0.40997 0.41558 0.42335 Eigenvalues --- 0.42948 0.43012 0.44185 0.45342 0.45756 Eigenvalues --- 0.46555 0.46681 0.46849 0.46903 0.47504 Eigenvalues --- 0.47741 0.47878 0.48108 0.49330 0.51675 Eigenvalues --- 0.52185 0.53472 0.54278 0.55804 0.59250 Eigenvalues --- 0.62219 0.64117 1.25935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.15320822D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35351 0.33910 0.30739 Iteration 1 RMS(Cart)= 0.11056331 RMS(Int)= 0.00120073 Iteration 2 RMS(Cart)= 0.00351494 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000535 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28208 -0.00048 0.00221 -0.00470 -0.00249 3.27959 R2 3.23986 0.00043 0.00172 -0.00248 -0.00076 3.23909 R3 2.56105 0.00050 0.00229 -0.00369 -0.00140 2.55964 R4 2.54491 -0.00076 -0.00461 0.00772 0.00311 2.54802 R5 2.65601 -0.00045 -0.00418 0.00711 0.00294 2.65895 R6 1.84947 -0.00114 -0.00374 0.00634 0.00260 1.85208 R7 2.55162 -0.00169 -0.00105 0.00058 -0.00047 2.55115 R8 2.53974 0.00138 0.00334 -0.00482 -0.00148 2.53826 R9 2.72776 -0.00087 -0.00460 0.00744 0.00285 2.73060 R10 2.49725 -0.00012 -0.00039 0.00059 0.00020 2.49745 R11 2.56721 -0.00013 -0.00051 0.00075 0.00024 2.56745 R12 2.50083 -0.00269 -0.00448 0.00611 0.00164 2.50247 R13 2.46442 -0.00073 -0.00165 0.00273 0.00108 2.46550 R14 2.60145 -0.00056 -0.00089 0.00124 0.00035 2.60180 R15 2.19890 -0.00075 -0.00084 0.00126 0.00042 2.19932 R16 2.04461 -0.00039 -0.00061 0.00061 -0.00000 2.04461 R17 2.04182 0.00010 0.00044 -0.00071 -0.00027 2.04155 R18 2.93935 -0.00044 -0.00069 0.00092 0.00024 2.93958 R19 2.05950 0.00071 0.00136 -0.00169 -0.00033 2.05917 R20 2.06100 -0.00007 0.00093 -0.00177 -0.00084 2.06017 R21 2.95546 -0.00112 -0.00156 0.00269 0.00113 2.95658 R22 2.87367 -0.00038 0.00007 -0.00113 -0.00106 2.87262 R23 2.89675 0.00007 -0.00009 0.00027 0.00019 2.89694 R24 2.84080 -0.00207 -0.00240 0.00300 0.00060 2.84140 R25 2.06522 -0.00028 0.00074 -0.00143 -0.00069 2.06453 R26 2.06448 -0.00016 -0.00036 0.00044 0.00009 2.06457 R27 2.06476 0.00026 0.00057 -0.00068 -0.00011 2.06465 R28 2.06593 -0.00001 -0.00004 0.00004 -0.00001 2.06592 R29 2.59141 0.00057 0.00021 -0.00016 0.00005 2.59147 R30 2.04318 -0.00016 -0.00030 0.00034 0.00004 2.04322 R31 2.77181 0.00018 0.00004 0.00018 0.00021 2.77202 R32 2.69907 0.00065 0.00145 -0.00195 -0.00050 2.69857 R33 2.65302 -0.00073 -0.00155 0.00210 0.00055 2.65357 R34 2.65309 -0.00107 -0.00179 0.00227 0.00047 2.65356 R35 2.61846 0.00039 0.00003 0.00028 0.00031 2.61876 R36 2.05091 0.00012 0.00054 -0.00083 -0.00029 2.05062 R37 2.65290 -0.00096 -0.00134 0.00151 0.00017 2.65307 R38 2.05057 -0.00003 0.00019 -0.00037 -0.00019 2.05038 R39 2.65071 -0.00061 -0.00117 0.00151 0.00035 2.65106 R40 2.61969 0.00046 0.00020 0.00005 0.00025 2.61994 R41 2.05098 -0.00012 0.00003 -0.00020 -0.00017 2.05081 R42 2.04971 -0.00003 0.00012 -0.00027 -0.00015 2.04957 R43 2.63664 -0.00040 -0.00052 0.00046 -0.00007 2.63657 R44 2.63884 0.00060 0.00001 0.00034 0.00035 2.63920 R45 2.62225 -0.00029 0.00034 -0.00088 -0.00054 2.62172 R46 2.04654 0.00004 -0.00003 0.00013 0.00010 2.04664 R47 2.62322 -0.00039 0.00023 -0.00070 -0.00047 2.62275 R48 2.62978 0.00017 0.00004 0.00011 0.00015 2.62994 R49 2.04995 -0.00010 -0.00008 0.00004 -0.00005 2.04990 R50 2.62051 -0.00017 -0.00041 0.00061 0.00020 2.62071 R51 2.05005 0.00004 0.00017 -0.00026 -0.00009 2.04996 A1 1.56555 -0.00105 -0.00169 0.00201 0.00033 1.56587 A2 1.84634 -0.00009 0.00599 -0.01031 -0.00432 1.84202 A3 1.91293 0.00114 0.00070 0.00086 0.00156 1.91450 A4 2.11122 -0.00088 -0.00446 0.00628 0.00182 2.11305 A5 2.25406 -0.00025 0.00326 -0.00613 -0.00287 2.25119 A6 1.79177 -0.00251 -0.00317 0.00119 -0.00198 1.78979 A7 1.78810 -0.00154 -0.00138 -0.00079 -0.00216 1.78594 A8 1.96130 -0.00039 0.00033 -0.00051 -0.00018 1.96113 A9 2.00489 0.00260 0.00348 -0.00123 0.00225 2.00714 A10 2.12460 -0.00135 -0.00155 0.00014 -0.00141 2.12320 A11 2.15365 -0.00125 -0.00193 0.00108 -0.00084 2.15281 A12 1.92703 0.00030 0.00034 -0.00001 0.00033 1.92736 A13 2.14220 0.00030 0.00042 0.00020 0.00063 2.14283 A14 2.21388 -0.00060 -0.00072 -0.00029 -0.00101 2.21287 A15 1.94003 0.00092 -0.00025 0.00236 0.00212 1.94215 A16 1.90586 -0.00026 0.00325 -0.00645 -0.00321 1.90266 A17 1.86593 -0.00046 -0.00264 0.00299 0.00035 1.86628 A18 1.93639 -0.00050 -0.00301 0.00456 0.00155 1.93794 A19 1.91852 -0.00009 0.00080 -0.00164 -0.00085 1.91767 A20 1.89526 0.00039 0.00196 -0.00203 -0.00007 1.89518 A21 1.91802 -0.00047 0.00135 -0.00413 -0.00278 1.91524 A22 1.93145 -0.00124 -0.00440 0.00760 0.00321 1.93466 A23 1.87318 0.00096 -0.00053 0.00081 0.00028 1.87346 A24 1.90867 0.00164 0.00240 -0.00035 0.00206 1.91073 A25 1.90172 -0.00096 -0.00118 0.00125 0.00008 1.90179 A26 1.93038 0.00004 0.00232 -0.00527 -0.00296 1.92742 A27 1.93947 0.00074 -0.00174 0.00237 0.00066 1.94012 A28 1.91773 -0.00109 -0.00557 0.01026 0.00469 1.92243 A29 1.88945 0.00011 0.00236 -0.00436 -0.00201 1.88744 A30 1.91760 -0.00062 -0.00107 -0.00122 -0.00227 1.91533 A31 1.90768 -0.00035 0.00275 -0.00554 -0.00279 1.90489 A32 1.89103 0.00123 0.00347 -0.00175 0.00171 1.89274 A33 1.92195 0.00032 -0.00246 0.00487 0.00241 1.92436 A34 1.92751 0.00015 0.00259 -0.00391 -0.00132 1.92619 A35 1.92842 -0.00024 -0.00050 0.00017 -0.00033 1.92810 A36 1.89800 -0.00017 0.00088 -0.00168 -0.00080 1.89721 A37 1.89549 -0.00014 -0.00162 0.00219 0.00057 1.89606 A38 1.89170 0.00007 0.00110 -0.00167 -0.00058 1.89113 A39 1.98048 0.00133 0.00094 -0.00074 0.00020 1.98068 A40 2.15074 0.00191 -0.00095 0.00345 0.00248 2.15322 A41 2.15196 -0.00324 -0.00002 -0.00277 -0.00281 2.14915 A42 1.92548 0.00052 0.00063 -0.00019 0.00044 1.92592 A43 2.10902 -0.00022 0.00136 -0.00275 -0.00139 2.10763 A44 2.24835 -0.00029 -0.00200 0.00297 0.00097 2.24932 A45 1.99185 -0.00041 -0.00020 -0.00064 -0.00084 1.99101 A46 2.08309 0.00033 -0.00029 0.00128 0.00099 2.08408 A47 2.20820 0.00009 0.00047 -0.00063 -0.00016 2.20805 A48 2.11493 0.00018 0.00120 -0.00193 -0.00073 2.11420 A49 2.08894 0.00023 -0.00009 0.00069 0.00060 2.08955 A50 2.07931 -0.00041 -0.00111 0.00124 0.00013 2.07943 A51 2.10617 0.00028 0.00068 -0.00074 -0.00006 2.10611 A52 2.09921 -0.00033 -0.00180 0.00249 0.00069 2.09991 A53 2.07766 0.00004 0.00108 -0.00170 -0.00062 2.07704 A54 2.08755 0.00030 0.00150 -0.00215 -0.00065 2.08690 A55 2.10050 0.00020 0.00189 -0.00274 -0.00085 2.09965 A56 2.09509 -0.00050 -0.00339 0.00490 0.00150 2.09659 A57 2.09136 0.00021 0.00095 -0.00129 -0.00033 2.09103 A58 2.09217 0.00052 0.00225 -0.00321 -0.00096 2.09121 A59 2.09965 -0.00073 -0.00320 0.00449 0.00129 2.10094 A60 2.08647 0.00050 0.00247 -0.00353 -0.00106 2.08540 A61 2.09522 -0.00052 -0.00330 0.00477 0.00147 2.09669 A62 2.10149 0.00002 0.00084 -0.00124 -0.00041 2.10108 A63 2.10719 0.00005 -0.00036 0.00071 0.00036 2.10755 A64 2.08376 -0.00029 -0.00220 0.00333 0.00113 2.08489 A65 2.09220 0.00024 0.00257 -0.00407 -0.00150 2.09070 A66 2.10233 -0.00136 -0.00196 0.00146 -0.00048 2.10184 A67 2.13543 0.00122 0.00089 -0.00024 0.00067 2.13610 A68 2.04498 0.00013 0.00082 -0.00101 -0.00019 2.04479 A69 2.09416 0.00007 0.00043 -0.00085 -0.00042 2.09373 A70 2.08792 -0.00006 -0.00156 0.00264 0.00108 2.08900 A71 2.10110 -0.00001 0.00110 -0.00176 -0.00065 2.10045 A72 2.07037 0.00006 0.00185 -0.00317 -0.00133 2.06904 A73 2.07745 -0.00013 -0.00028 0.00034 0.00005 2.07751 A74 2.13536 0.00007 -0.00156 0.00284 0.00127 2.13663 A75 2.06351 0.00001 0.00120 -0.00213 -0.00093 2.06258 A76 2.10066 -0.00010 -0.00257 0.00435 0.00178 2.10244 A77 2.11901 0.00009 0.00138 -0.00223 -0.00085 2.11817 A78 2.08201 0.00012 -0.00008 0.00032 0.00024 2.08225 A79 2.11886 0.00005 0.00141 -0.00235 -0.00093 2.11793 A80 2.08232 -0.00016 -0.00133 0.00203 0.00069 2.08301 A81 2.08192 0.00096 0.00159 -0.00166 -0.00008 2.08184 A82 2.05489 -0.00057 -0.00083 0.00085 0.00002 2.05492 A83 2.14634 -0.00039 -0.00079 0.00081 0.00003 2.14637 A84 3.13667 0.00042 0.00385 -0.00119 0.00266 3.13933 A85 3.14410 -0.00012 -0.00208 0.00380 0.00172 3.14582 D1 0.00535 -0.00015 -0.00493 0.00846 0.00354 0.00888 D2 -3.13960 -0.00032 0.00225 -0.01255 -0.01033 3.13325 D3 0.00361 0.00015 0.00366 -0.00544 -0.00179 0.00183 D4 -3.11251 0.00007 0.00420 -0.00676 -0.00256 -3.11507 D5 1.27935 -0.00022 -0.04148 0.05731 0.01583 1.29518 D6 -0.83040 -0.00115 -0.04253 0.05554 0.01301 -0.81740 D7 -2.93825 -0.00107 -0.04245 0.05700 0.01455 -2.92370 D8 0.00834 0.00009 0.00187 -0.00230 -0.00042 0.00792 D9 3.05235 0.00012 -0.00260 0.00720 0.00460 3.05695 D10 -0.00996 -0.00013 -0.00209 0.00203 -0.00006 -0.01001 D11 -3.13934 -0.00014 -0.00671 0.01034 0.00364 -3.13569 D12 -3.04361 -0.00013 0.00348 -0.00944 -0.00597 -3.04958 D13 0.11020 -0.00014 -0.00114 -0.00113 -0.00227 0.10792 D14 -1.56989 -0.00011 -0.00879 0.01628 0.00749 -1.56240 D15 2.57128 0.00010 -0.00705 0.01338 0.00633 2.57761 D16 0.52397 0.00002 -0.00961 0.01750 0.00790 0.53187 D17 1.45307 0.00000 -0.01455 0.02848 0.01393 1.46700 D18 -0.68895 0.00021 -0.01280 0.02558 0.01278 -0.67617 D19 -2.73625 0.00014 -0.01536 0.02970 0.01434 -2.72191 D20 -0.00432 -0.00004 -0.00116 0.00194 0.00078 -0.00354 D21 3.12834 0.00001 -0.00031 0.00076 0.00045 3.12879 D22 -0.00138 -0.00003 -0.00003 -0.00077 -0.00080 -0.00218 D23 -3.13386 -0.00007 -0.00090 0.00043 -0.00047 -3.13433 D24 0.00673 0.00008 0.00125 -0.00077 0.00048 0.00721 D25 3.13549 0.00010 0.00611 -0.00950 -0.00339 3.13210 D26 -0.01282 0.00012 0.00476 -0.00902 -0.00426 -0.01708 D27 3.13212 0.00027 -0.00242 0.01200 0.00956 -3.14150 D28 0.01591 -0.00002 -0.00187 0.00474 0.00287 0.01878 D29 -3.13512 -0.00005 -0.00325 0.00591 0.00266 -3.13247 D30 0.94812 0.00035 -0.02143 0.02310 0.00167 0.94979 D31 3.07154 -0.00044 -0.02446 0.02966 0.00519 3.07673 D32 -1.09976 0.00002 -0.02088 0.02376 0.00288 -1.09688 D33 3.07244 0.00031 -0.01955 0.01966 0.00011 3.07255 D34 -1.08733 -0.00048 -0.02258 0.02622 0.00364 -1.08369 D35 1.02456 -0.00003 -0.01900 0.02033 0.00132 1.02588 D36 -1.11423 0.00041 -0.01852 0.01897 0.00046 -1.11377 D37 1.00918 -0.00038 -0.02154 0.02553 0.00399 1.01317 D38 3.12107 0.00008 -0.01797 0.01964 0.00167 3.12274 D39 -0.99896 -0.00085 -0.02121 -0.06302 -0.08423 -1.08319 D40 1.12707 -0.00187 -0.02743 -0.05602 -0.08346 1.04361 D41 -3.09404 -0.00094 -0.02505 -0.05486 -0.07991 3.10923 D42 -3.11426 -0.00053 -0.02167 -0.06250 -0.08417 3.08476 D43 -0.98822 -0.00156 -0.02789 -0.05550 -0.08340 -1.07163 D44 1.07385 -0.00063 -0.02551 -0.05434 -0.07985 0.99400 D45 1.07454 -0.00042 -0.02319 -0.06054 -0.08373 0.99081 D46 -3.08262 -0.00144 -0.02941 -0.05354 -0.08296 3.11761 D47 -1.02054 -0.00051 -0.02704 -0.05238 -0.07941 -1.09995 D48 -0.05033 0.00022 0.00815 0.00480 0.01295 -0.03738 D49 3.12425 0.00054 0.01578 -0.00273 0.01306 3.13731 D50 2.02578 -0.00032 0.00883 0.00102 0.00984 2.03561 D51 -1.08283 0.00000 0.01646 -0.00651 0.00995 -1.07288 D52 -2.15885 0.00111 0.01247 -0.00187 0.01060 -2.14825 D53 1.01573 0.00144 0.02010 -0.00940 0.01071 1.02644 D54 1.01231 -0.00059 -0.00894 0.01715 0.00821 1.02052 D55 3.10878 -0.00050 -0.00777 0.01570 0.00793 3.11671 D56 -1.08161 -0.00047 -0.00505 0.01120 0.00615 -1.07546 D57 -1.11380 0.00071 -0.00007 0.00346 0.00340 -1.11040 D58 0.98267 0.00080 0.00110 0.00201 0.00311 0.98578 D59 3.07546 0.00083 0.00383 -0.00249 0.00134 3.07680 D60 3.09654 -0.00022 -0.00533 0.00968 0.00434 3.10088 D61 -1.09018 -0.00013 -0.00416 0.00822 0.00406 -1.08612 D62 1.00261 -0.00009 -0.00144 0.00372 0.00228 1.00490 D63 2.36563 -0.00009 -0.00874 0.00350 -0.00523 2.36040 D64 -0.77964 -0.00026 -0.00087 -0.01956 -0.02041 -0.80005 D65 -1.77853 -0.00029 -0.01523 0.01242 -0.00281 -1.78135 D66 1.35938 -0.00045 -0.00736 -0.01063 -0.01799 1.34139 D67 0.30453 -0.00032 -0.01042 0.00394 -0.00649 0.29804 D68 -2.84074 -0.00049 -0.00255 -0.01912 -0.02168 -2.86242 D69 -0.01156 -0.00011 -0.00186 0.00169 -0.00016 -0.01173 D70 3.14027 -0.00007 -0.00036 0.00041 0.00005 3.14033 D71 3.10197 -0.00002 -0.00239 0.00303 0.00064 3.10261 D72 -0.02939 0.00001 -0.00089 0.00175 0.00086 -0.02853 D73 2.84908 0.00004 0.00023 0.00036 0.00059 2.84967 D74 -0.28962 0.00003 -0.00068 0.00158 0.00089 -0.28873 D75 -0.30323 0.00000 -0.00134 0.00169 0.00035 -0.30288 D76 2.84125 -0.00001 -0.00226 0.00290 0.00065 2.84190 D77 3.13367 -0.00001 -0.00234 0.00385 0.00152 3.13518 D78 -0.02642 -0.00005 -0.00466 0.00718 0.00252 -0.02389 D79 -0.01080 -0.00000 -0.00143 0.00265 0.00122 -0.00957 D80 3.11230 -0.00004 -0.00374 0.00597 0.00223 3.11453 D81 -3.13726 0.00002 0.00241 -0.00384 -0.00144 -3.13870 D82 -0.00535 0.00005 0.00403 -0.00634 -0.00231 -0.00766 D83 0.00716 0.00001 0.00151 -0.00265 -0.00115 0.00602 D84 3.13907 0.00004 0.00313 -0.00515 -0.00202 3.13706 D85 0.00724 -0.00001 -0.00005 -0.00016 -0.00020 0.00704 D86 3.13909 -0.00002 -0.00065 0.00065 0.00000 3.13909 D87 -3.11608 0.00003 0.00228 -0.00349 -0.00121 -3.11730 D88 0.01576 0.00002 0.00167 -0.00268 -0.00101 0.01475 D89 3.13822 0.00001 0.00148 -0.00262 -0.00114 3.13708 D90 0.00002 0.00002 0.00147 -0.00238 -0.00091 -0.00089 D91 0.00634 0.00001 0.00205 -0.00338 -0.00133 0.00501 D92 -3.13186 0.00003 0.00204 -0.00314 -0.00110 -3.13296 D93 3.14139 0.00000 -0.00140 0.00261 0.00121 -3.14058 D94 0.00447 -0.00003 -0.00252 0.00405 0.00153 0.00600 D95 -0.00359 -0.00001 -0.00140 0.00238 0.00098 -0.00261 D96 -3.14052 -0.00004 -0.00251 0.00382 0.00130 -3.13921 D97 -0.00006 -0.00000 -0.00010 0.00016 0.00005 -0.00000 D98 -3.13192 -0.00003 -0.00172 0.00262 0.00091 -3.13101 D99 3.13685 0.00003 0.00101 -0.00127 -0.00026 3.13658 D100 0.00499 -0.00000 -0.00060 0.00119 0.00059 0.00558 D101 -3.10455 0.00006 0.00310 -0.00317 -0.00006 -3.10462 D102 0.03140 0.00011 -0.00037 0.00294 0.00257 0.03397 D103 0.00572 -0.00023 -0.00414 0.00398 -0.00015 0.00556 D104 -3.14151 -0.00018 -0.00761 0.01009 0.00248 -3.13903 D105 -0.03052 0.00034 -0.00117 0.00502 0.00386 -0.02666 D106 3.10293 -0.00013 -0.00391 0.00437 0.00047 3.10341 D107 -3.14015 0.00069 0.00630 -0.00232 0.00397 -3.13618 D108 -0.00670 0.00022 0.00355 -0.00296 0.00059 -0.00611 D109 3.13729 0.00010 0.00231 -0.00261 -0.00030 3.13699 D110 -0.00100 0.00008 0.00208 -0.00263 -0.00054 -0.00154 D111 0.00137 0.00006 0.00583 -0.00879 -0.00296 -0.00158 D112 -3.13692 0.00003 0.00560 -0.00880 -0.00319 -3.14011 D113 -3.14137 0.00007 0.00060 -0.00004 0.00056 -3.14081 D114 0.00186 -0.00007 -0.00154 0.00178 0.00023 0.00209 D115 -0.00309 0.00010 0.00083 -0.00003 0.00080 -0.00230 D116 3.14013 -0.00004 -0.00131 0.00178 0.00047 3.14060 D117 0.00223 -0.00011 -0.00150 0.00114 -0.00036 0.00187 D118 -3.13916 -0.00022 -0.00187 0.00036 -0.00151 -3.14067 D119 -3.14101 0.00003 0.00067 -0.00069 -0.00003 -3.14104 D120 0.00077 -0.00008 0.00030 -0.00147 -0.00117 -0.00040 D121 3.13630 -0.00050 -0.00342 -0.00025 -0.00367 3.13263 D122 0.00273 -0.00004 -0.00073 0.00039 -0.00033 0.00240 D123 -0.00548 -0.00040 -0.00306 0.00051 -0.00255 -0.00803 D124 -3.13905 0.00006 -0.00036 0.00116 0.00079 -3.13826 Item Value Threshold Converged? Maximum Force 0.003243 0.000002 NO RMS Force 0.000651 0.000001 NO Maximum Displacement 0.430393 0.000006 NO RMS Displacement 0.110985 0.000004 NO Predicted change in Energy=-3.710283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995512 7.966813 6.725273 2 9 0 -2.015971 10.771850 2.796684 3 9 0 2.491438 9.436665 0.082109 4 8 0 1.055795 8.432999 4.550221 5 7 0 1.078794 11.216247 5.072721 6 7 0 2.104028 10.961325 5.913216 7 7 0 2.696781 12.529563 4.396810 8 7 0 -0.525400 7.363562 6.494223 9 7 0 3.813105 4.215487 11.903720 10 6 0 3.047677 11.773317 5.469589 11 6 0 1.449640 12.143663 4.174651 12 6 0 -0.146982 10.453993 5.138980 13 6 0 -0.080142 9.197007 4.225040 14 6 0 -1.386731 8.354448 4.400408 15 6 0 -1.397319 7.146760 3.456242 16 6 0 -1.514599 7.887347 5.823887 17 6 0 -2.203053 7.264100 8.072932 18 6 0 -0.887761 7.014478 7.775805 19 6 0 3.015977 4.693818 11.203517 20 6 0 0.111724 6.421035 8.670585 21 6 0 -0.095315 6.370357 10.058520 22 6 0 0.852029 5.800675 10.894230 23 6 0 2.033877 5.277029 10.346431 24 6 0 2.257357 5.327404 8.962383 25 6 0 1.299775 5.896251 8.136799 26 6 0 0.073013 9.644247 2.780291 27 6 0 1.219919 9.315952 2.056793 28 6 0 1.369313 9.766303 0.753101 29 6 0 0.409716 10.543781 0.119880 30 6 0 -0.741097 10.874283 0.829268 31 6 0 -0.888502 10.422665 2.132179 32 1 0 4.019362 11.826494 5.942489 33 1 0 0.786959 12.509044 3.403623 34 1 0 0.842245 7.993520 5.399813 35 1 0 -2.239504 8.997138 4.169564 36 1 0 -2.743999 7.055609 8.985598 37 1 0 -0.995074 6.792755 10.493888 38 1 0 0.686923 5.766801 11.966075 39 1 0 3.171345 4.919444 8.542925 40 1 0 1.463059 5.928911 7.065074 41 1 0 1.991061 8.711926 2.518802 42 1 0 0.559785 10.879505 -0.900647 43 1 0 -1.524426 11.478487 0.384175 44 1 0 -0.980684 11.097330 4.858920 45 1 0 -0.276204 10.150308 6.178017 46 1 0 -0.527966 6.512246 3.643914 47 1 0 -2.302698 6.554132 3.607169 48 1 0 -1.371113 7.475946 2.414070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925600 0.000000 3 F 8.740635 5.428478 0.000000 4 O 4.621825 4.240385 4.799213 0.000000 5 N 5.467149 3.867222 5.483493 2.831962 0.000000 6 N 5.969241 5.169435 6.039577 3.057610 1.350008 7 N 7.657847 5.278257 5.312705 4.415678 2.190784 8 N 2.553183 5.245000 7.383378 2.724521 4.408775 9 N 9.340558 12.645241 12.990689 8.914264 10.156261 10 C 7.251644 5.812735 5.898669 3.996318 2.084306 11 C 6.611439 3.973805 5.016182 3.750360 1.343189 12 C 4.100794 3.013387 5.793804 2.424403 1.444973 13 C 4.032855 2.875372 4.882042 1.407056 2.477706 14 C 2.853670 2.968451 5.904159 2.448377 3.836759 15 C 3.730049 3.736178 5.634791 2.978082 5.030395 16 C 1.735487 4.211376 7.170546 2.920083 4.286200 17 C 1.714054 6.338620 9.519009 4.939221 5.949055 18 C 2.540310 6.338955 8.745224 4.024177 5.369252 19 C 8.179558 11.529866 12.101879 7.879729 9.158680 20 C 3.978514 7.613106 9.408452 4.681523 6.072389 21 C 4.697909 8.706108 10.752782 5.993405 7.051197 22 C 6.072556 9.925133 11.524324 6.871470 7.954233 23 C 6.755921 10.178065 11.084595 6.671794 7.999907 24 C 6.289974 9.269259 9.787752 5.527716 7.155205 25 C 4.972838 7.955027 8.878774 4.399790 6.143270 26 C 5.271860 2.373945 3.629333 2.359159 2.956014 27 C 6.433097 3.624647 2.351746 2.650232 3.567473 28 C 7.612929 4.080135 1.348354 4.036597 4.565726 29 C 7.865593 3.619566 2.358113 4.949822 5.042867 30 C 6.949722 2.346598 3.615837 4.799394 4.629885 31 C 5.618471 1.354505 4.074184 3.685918 3.625854 32 H 8.044772 6.887207 6.510753 4.715608 3.126634 33 H 6.780287 3.353004 4.835000 4.242771 2.131286 34 H 4.060287 4.760756 5.751563 0.980077 3.247909 35 H 2.857405 2.254854 6.267558 3.364840 4.092828 36 H 2.450024 7.255558 10.599591 6.000683 6.872791 37 H 4.425226 8.724814 11.293856 6.497972 7.297758 38 H 6.772472 10.790453 12.567929 7.889206 8.795928 39 H 7.114804 9.704545 9.615247 5.723836 7.488045 40 H 4.913996 7.333270 7.881859 3.572226 5.663308 41 H 6.566239 4.514068 2.590964 2.253705 3.691390 42 H 8.903851 4.507369 2.603628 5.995280 6.005322 43 H 7.396315 2.561475 4.515245 5.769617 5.369170 44 H 4.164486 2.330360 6.134441 3.367670 2.073958 45 H 3.530124 3.853118 6.732698 2.715344 2.047907 46 H 4.207055 4.590881 5.509581 2.649336 5.172117 47 H 3.492596 4.304445 6.612019 3.962192 5.942866 48 H 4.633152 3.380121 4.919528 3.371791 5.201954 6 7 8 9 10 6 N 0.000000 7 N 2.260578 0.000000 8 N 4.493925 6.439656 0.000000 9 N 9.182234 11.257163 7.615488 0.000000 10 C 1.321593 1.358636 5.767382 9.955135 0.000000 11 C 2.201989 1.324249 5.668383 11.321681 2.089915 12 C 2.433900 3.598027 3.395681 10.018131 3.472141 13 C 3.276180 4.341283 2.951096 9.946610 4.239048 14 C 4.611919 5.840092 2.471398 10.023422 5.700508 15 C 5.731236 6.827950 3.168055 10.348950 6.724329 16 C 4.748871 6.428253 1.304689 8.878702 6.003387 17 C 6.073286 8.077583 2.305804 7.756490 7.394633 18 C 5.291280 7.394776 1.376814 6.853624 6.591878 19 C 8.252308 10.384221 6.468875 1.163829 9.110337 20 C 5.673323 7.890613 2.455775 5.386820 6.892976 21 C 6.564880 8.819670 3.725003 4.829490 7.754268 22 C 7.280818 9.534019 4.868264 3.507115 8.361821 23 C 7.208990 9.404078 5.073759 2.591847 8.186155 24 C 6.407964 8.538656 4.240459 3.508300 7.373873 25 C 5.589823 7.742091 2.860476 4.830268 6.686485 26 C 3.959158 4.221651 4.399194 11.255961 4.540252 27 C 4.284962 4.240766 5.152548 11.388649 4.585469 28 C 5.347398 4.761763 6.505658 12.693304 5.393540 29 C 6.050436 5.240814 7.184740 13.801784 6.090155 30 C 5.826563 5.223630 6.668088 13.701234 6.057693 31 C 4.851972 4.735170 5.340167 12.494686 5.334424 32 H 2.101876 2.152359 6.393516 9.669863 1.081959 33 H 3.229266 2.152734 6.144109 12.255296 3.149660 34 H 3.265508 5.002099 1.861461 8.087048 4.376718 35 H 5.075886 6.074256 3.318247 10.923160 6.111589 36 H 6.942443 8.979044 3.350218 7.718636 8.256064 37 H 6.925603 9.149597 4.067399 5.634582 8.148215 38 H 8.101134 10.347379 5.827567 3.490484 9.157277 39 H 6.675243 8.679250 4.882296 3.493186 7.512407 40 H 5.202192 7.225670 2.517551 5.645443 6.262082 41 H 4.073647 4.312691 4.894347 10.564776 4.381290 42 H 6.987139 5.945797 8.259757 14.796791 6.896986 43 H 6.633508 5.918158 7.433932 14.626699 6.844888 44 H 3.262741 3.973485 4.101527 10.953053 4.130080 45 H 2.528511 4.203831 2.815678 9.204793 3.766193 46 H 5.645478 6.868330 2.974727 9.609599 6.617944 47 H 6.645332 7.830971 3.485548 10.569061 7.702923 48 H 6.038915 6.783662 4.168394 11.294254 6.879630 11 12 13 14 15 11 C 0.000000 12 C 2.516767 0.000000 13 C 3.320475 1.555560 0.000000 14 C 4.738578 2.547657 1.564556 0.000000 15 C 5.795717 3.915705 2.555293 1.532994 0.000000 16 C 5.442694 2.987833 2.515788 1.503605 2.483539 17 C 7.235254 4.796970 4.800954 3.916973 4.687942 18 C 6.688819 4.396802 4.245423 3.665760 4.351525 19 C 10.361398 8.942177 8.863623 8.891926 9.247399 20 C 7.399453 5.366927 5.244588 4.921165 5.476610 21 C 8.386768 6.393796 6.482258 6.133401 6.774075 22 C 9.259773 7.468219 7.542023 7.328270 7.886392 23 C 9.251101 7.659938 7.570121 7.518395 7.921092 24 C 8.368762 6.832362 6.548294 6.576777 6.854510 25 C 7.399408 5.643850 5.301040 5.217343 5.544881 26 C 3.175913 2.503497 1.520124 2.533616 2.975941 27 C 3.540345 3.558572 2.530929 3.634783 3.676111 28 C 4.167168 4.691268 3.805177 4.784554 4.671534 29 C 4.481320 5.050677 4.348114 5.132574 5.092783 30 C 4.195502 4.370724 3.844656 4.418082 4.607174 31 C 3.549709 3.097045 2.556512 3.109762 3.569817 32 H 3.135175 4.459575 5.164279 6.607494 7.577716 33 H 1.080339 2.847269 3.520820 4.793660 5.790331 34 H 4.369626 2.664682 1.918143 2.469295 3.083848 35 H 4.848756 2.727791 2.169301 1.092502 2.154531 36 H 8.162114 5.752389 5.860429 4.955111 5.691716 37 H 8.633748 6.542092 6.776134 6.302602 7.058016 38 H 10.097148 8.323124 8.501666 8.260465 8.869364 39 H 8.615999 7.295846 6.893029 7.052359 7.190826 40 H 6.854040 5.174788 4.596489 4.594016 4.763254 41 H 3.848609 3.804124 2.726983 3.883003 3.848332 42 H 5.305524 6.095710 5.432584 6.185954 6.061859 43 H 4.863665 5.055206 4.695035 5.090059 5.312025 44 H 2.733041 1.089667 2.196362 2.810429 4.212849 45 H 3.311416 1.090193 2.182050 2.760123 4.205504 46 H 5.992117 4.232936 2.783199 2.168748 1.092522 47 H 6.756104 4.711951 3.508035 2.170106 1.092565 48 H 5.730958 4.218104 2.812164 2.171992 1.093240 16 17 18 19 20 16 C 0.000000 17 C 2.433230 0.000000 18 C 2.228185 1.371346 0.000000 19 C 7.724323 6.606451 5.689801 0.000000 20 C 3.591473 2.534983 1.466892 4.222998 0.000000 21 C 4.716751 3.030494 2.500730 3.715096 1.404208 22 C 5.971893 4.408499 3.771573 2.450196 2.424356 23 C 6.313386 5.202771 4.261785 1.428024 2.794975 24 C 5.534538 4.943397 3.761111 2.449412 2.425885 25 C 4.151472 3.760970 2.483155 3.714291 1.404205 26 C 3.856253 6.233588 5.726598 10.203848 6.714621 27 C 4.869240 7.219471 6.515075 10.404447 7.304169 28 C 6.128645 8.520724 7.873074 11.732553 8.686707 29 C 6.579919 8.990768 8.529514 12.800847 9.497388 30 C 5.870802 8.224440 7.948206 12.646691 9.057867 31 C 4.522007 6.855445 6.592895 11.417260 7.730734 32 H 6.793797 8.004542 7.113115 8.919656 7.206326 33 H 5.702186 7.632303 7.218789 11.264307 8.078408 34 H 2.397045 4.117215 3.097868 7.021120 3.701934 35 H 2.119884 4.270952 4.331642 9.778300 5.694187 36 H 3.492796 1.081226 2.216057 6.608672 2.942290 37 H 4.824619 2.746345 2.729222 4.582318 2.165089 38 H 6.860749 5.074488 4.647008 2.675309 3.408685 39 H 6.177352 5.882385 4.631844 2.674658 3.410624 40 H 3.773918 4.029750 2.685134 4.589523 2.155448 41 H 4.888064 7.108808 6.229368 9.623925 6.828215 42 H 7.646924 10.061290 9.608051 13.813269 10.568216 43 H 6.518194 8.794236 8.658459 13.553788 9.844764 44 H 3.394145 5.149535 5.018619 9.860637 6.131058 45 H 2.603848 3.953941 3.572165 8.115873 4.502317 46 H 2.759824 4.794517 4.177824 8.544812 5.068031 47 H 2.704145 4.522944 4.426228 9.457990 5.611178 48 H 3.437542 5.723611 5.403220 10.209857 6.515798 21 22 23 24 25 21 C 0.000000 22 C 1.385789 0.000000 23 C 2.410751 1.403942 0.000000 24 C 2.797202 2.435358 1.402879 0.000000 25 C 2.421584 2.795181 2.409318 1.386413 0.000000 26 C 7.982437 9.011987 8.953437 7.850143 6.651660 27 C 8.627515 9.518026 9.257080 8.041889 6.976189 28 C 10.013411 10.901206 10.612596 9.374687 8.336734 29 C 10.791158 11.780463 11.617182 10.431405 9.309282 30 C 10.289873 11.383454 11.384468 10.291072 9.074468 31 C 8.937407 10.058121 10.123824 9.083491 7.831503 32 H 7.977576 8.417971 8.138326 7.379878 6.883236 33 H 9.096677 10.055627 10.102446 9.199882 8.148310 34 H 5.021676 5.915851 5.767871 4.669328 3.478357 35 H 6.795390 8.062015 8.381807 7.527272 6.154750 36 H 2.938751 4.260183 5.276676 5.291578 4.291466 37 H 1.085140 2.134546 3.390238 3.882148 3.409680 38 H 2.148241 1.085016 2.162732 3.417821 3.880168 39 H 3.882428 3.418249 2.162020 1.085241 2.149852 40 H 3.403546 3.879721 3.393831 2.143012 1.084584 41 H 8.165982 8.939831 8.548224 7.283244 6.322009 42 H 11.868653 12.845196 12.651381 11.444953 10.346779 43 H 11.033055 12.179752 12.262387 11.212643 9.961960 44 H 7.082654 8.236404 8.548465 7.785587 6.557149 45 H 5.420245 6.514206 6.816230 6.118172 4.941410 46 H 6.430746 7.414702 7.280970 6.119476 4.889386 47 H 6.821015 7.976294 8.115080 7.139838 5.824789 48 H 7.828641 8.925358 8.907949 7.788609 6.509893 26 27 28 29 30 26 C 0.000000 27 C 1.395213 0.000000 28 C 2.409313 1.387352 0.000000 29 C 2.828484 2.432205 1.387900 0.000000 30 C 2.445865 2.789408 2.384796 1.391702 0.000000 31 C 1.396602 2.382422 2.725875 2.397788 1.386817 32 H 5.507756 5.407250 6.180364 6.969769 7.050795 33 H 3.017503 3.492455 3.858371 3.845457 3.410968 34 H 3.190377 3.614865 5.001249 5.879507 5.629889 35 H 2.774268 4.066086 5.028657 5.080395 4.114180 36 H 7.289885 8.296393 9.593810 10.035647 9.226028 37 H 8.292852 9.080600 10.455393 11.120417 10.494201 38 H 9.989499 10.539186 11.924448 12.776099 12.335075 39 H 8.070401 8.075101 9.349905 10.497973 10.500848 40 H 5.839119 6.050954 7.387514 8.404896 8.258346 41 H 2.148606 1.083033 2.148483 3.407516 3.872338 42 H 3.913070 3.409827 2.151613 1.084761 2.164470 43 H 3.414326 3.873710 3.382514 2.164355 1.084792 44 H 2.746348 3.983451 4.914455 4.969722 4.042926 45 H 3.452910 4.463073 5.681980 6.109528 5.417507 46 H 3.304005 3.665355 4.748195 5.436114 5.195674 47 H 3.984538 4.737104 5.652205 5.952788 5.368337 48 H 2.630807 3.197923 3.938843 4.224484 3.802264 31 32 33 34 35 31 C 0.000000 32 H 6.369956 0.000000 33 H 2.962553 4.166551 0.000000 34 H 4.424213 5.008020 4.937386 0.000000 35 H 2.829889 7.093795 4.698896 3.466690 0.000000 36 H 7.858071 8.818442 8.565398 5.157390 5.217109 37 H 9.116238 8.437911 9.280272 5.546817 6.812121 38 H 10.993842 9.171075 10.898781 6.935287 8.932225 39 H 9.373658 7.428913 9.470995 4.975320 8.064190 40 H 7.075106 6.525057 7.560521 2.724172 5.613107 41 H 3.371645 5.053333 4.080548 3.183726 4.550170 42 H 3.391795 7.726188 4.608009 6.935740 6.089858 43 H 2.138849 7.858089 3.939748 6.550019 4.582314 44 H 2.810479 5.167810 2.689867 3.639955 2.543747 45 H 4.100963 4.617029 3.793575 2.551130 3.036155 46 H 4.207934 7.362261 6.143969 2.674852 3.062737 47 H 4.375054 8.556868 6.711810 3.895649 2.507701 48 H 2.999255 7.773946 5.564940 3.752532 2.479897 36 37 38 39 40 36 H 0.000000 37 H 2.324386 0.000000 38 H 4.723928 2.459477 0.000000 39 H 6.304796 4.967353 4.313736 0.000000 40 H 4.759957 4.306438 4.964723 2.474128 0.000000 41 H 8.184353 8.729388 9.981258 7.215681 5.356543 42 H 11.102928 12.204694 13.845882 11.468375 9.422154 43 H 9.748522 11.155385 13.101673 11.473296 9.184621 44 H 6.039392 7.091011 9.039198 8.305270 6.127931 45 H 4.852802 5.515132 7.324231 6.696291 4.651032 46 H 5.808582 6.871609 8.443341 6.342100 4.001099 47 H 5.419753 7.013823 8.912297 7.549771 5.150625 48 H 6.726550 8.117366 9.919551 8.045651 5.661951 41 42 43 44 45 41 H 0.000000 42 H 4.294133 0.000000 43 H 4.956726 2.520611 0.000000 44 H 4.471865 5.965996 4.523747 0.000000 45 H 4.538644 7.165061 6.073774 1.770073 0.000000 46 H 3.528451 6.396030 6.023486 4.764892 4.440784 47 H 4.927169 6.871905 5.936554 4.894411 4.862965 48 H 3.583689 5.128345 4.490469 4.386816 4.745349 46 47 48 46 H 0.000000 47 H 1.775607 0.000000 48 H 1.775425 1.772309 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310952 0.0733676 0.0659080 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.7271680413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3130.6728667311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.034655 -0.000063 -0.004026 Rot= 0.999999 -0.000311 -0.000517 0.000970 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2261 262. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2709 2641. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26151683 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 -0.000491611 0.000992850 -0.000300481 2 9 -0.000886049 0.000608932 0.000428515 3 9 -0.001657750 0.000474835 0.000749553 4 8 -0.002926077 0.000413866 0.000636290 5 7 0.000011793 -0.001505961 0.001592072 6 7 -0.000437804 -0.001385450 0.000884137 7 7 -0.001603154 -0.000110081 -0.000691907 8 7 -0.000334944 0.001160673 0.000388438 9 7 -0.000759229 0.000629994 -0.000822118 10 6 -0.002367491 0.000226417 -0.001339602 11 6 0.002821400 0.001764550 0.000233628 12 6 0.001780263 -0.000216553 -0.000404560 13 6 0.000749683 -0.000016374 0.000459696 14 6 0.000837143 -0.000075655 0.000370262 15 6 -0.000063702 -0.000313384 0.000308520 16 6 0.000591493 -0.000537102 -0.000760892 17 6 -0.000019878 -0.000309968 -0.000092243 18 6 0.000549404 -0.000043241 -0.000170561 19 6 0.001202156 -0.001116989 0.001511890 20 6 0.000470318 -0.000092154 0.000167507 21 6 0.000605160 -0.000406711 -0.001002959 22 6 0.000412522 -0.000071582 -0.001206420 23 6 0.000104290 0.000118172 -0.000004976 24 6 -0.001216776 0.000432676 0.000859446 25 6 -0.000813877 0.000235935 0.000276967 26 6 0.000227339 -0.000102291 -0.000697530 27 6 -0.000281979 -0.000008422 0.000346989 28 6 0.001603582 -0.000311550 -0.000899719 29 6 0.000106013 -0.000156715 -0.000021836 30 6 0.000057581 -0.000127835 0.000249646 31 6 0.000870358 0.000155830 -0.000360698 32 1 -0.000299926 -0.000041812 -0.000162682 33 1 0.000193763 0.000021770 -0.000470312 34 1 0.001352422 -0.000568499 -0.000898772 35 1 -0.000236833 0.000316736 -0.000067979 36 1 0.000150370 -0.000118828 -0.000123150 37 1 -0.000191095 0.000273315 -0.000165371 38 1 0.000447343 -0.000185436 0.000075505 39 1 0.000073637 -0.000006646 0.000401882 40 1 -0.000331150 0.000354204 -0.000163427 41 1 -0.000008551 0.000201540 0.000213850 42 1 0.000210826 -0.000099004 0.000110766 43 1 -0.000174501 0.000007919 0.000124846 44 1 -0.000431978 0.000349220 -0.000661981 45 1 0.000029973 -0.000467319 0.000807622 46 1 0.000178295 0.000251899 0.000042236 47 1 -0.000166691 -0.000413504 0.000030596 48 1 0.000063920 -0.000182267 0.000219315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002926077 RMS 0.000737021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003100659 RMS 0.000577830 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= -1.35D-04 DEPred=-3.71D-04 R= 3.65D-01 Trust test= 3.65D-01 RLast= 2.56D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00245 0.00331 0.00512 0.00640 0.00826 Eigenvalues --- 0.01145 0.01204 0.01295 0.01499 0.01662 Eigenvalues --- 0.01702 0.01720 0.01760 0.01802 0.01898 Eigenvalues --- 0.02015 0.02066 0.02083 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 0.02276 0.02352 0.02394 Eigenvalues --- 0.02470 0.02524 0.02559 0.04348 0.04555 Eigenvalues --- 0.04962 0.05392 0.05566 0.05600 0.05628 Eigenvalues --- 0.05906 0.06697 0.07445 0.09428 0.12439 Eigenvalues --- 0.15436 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16054 0.16368 0.16393 Eigenvalues --- 0.17510 0.19033 0.20828 0.21851 0.22038 Eigenvalues --- 0.22352 0.22652 0.23236 0.23497 0.23722 Eigenvalues --- 0.23729 0.24323 0.24619 0.24923 0.24985 Eigenvalues --- 0.24994 0.24999 0.25000 0.25000 0.25117 Eigenvalues --- 0.26346 0.27335 0.28718 0.29177 0.29819 Eigenvalues --- 0.30574 0.31513 0.33314 0.34351 0.34442 Eigenvalues --- 0.34458 0.34581 0.34695 0.34806 0.35283 Eigenvalues --- 0.35357 0.35362 0.35392 0.35423 0.35441 Eigenvalues --- 0.35634 0.35863 0.35889 0.35952 0.36113 Eigenvalues --- 0.38121 0.40786 0.41298 0.41693 0.42340 Eigenvalues --- 0.42851 0.43031 0.44635 0.45351 0.46262 Eigenvalues --- 0.46565 0.46738 0.46849 0.46874 0.47540 Eigenvalues --- 0.47747 0.47888 0.48209 0.49565 0.52146 Eigenvalues --- 0.52485 0.53469 0.54295 0.55976 0.59607 Eigenvalues --- 0.63384 0.64126 1.26154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.25068261D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.38864 0.27017 0.26003 0.08116 Iteration 1 RMS(Cart)= 0.05453569 RMS(Int)= 0.00026981 Iteration 2 RMS(Cart)= 0.00082577 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27959 0.00005 0.00255 -0.00104 0.00151 3.28111 R2 3.23909 0.00054 0.00117 0.00040 0.00158 3.24067 R3 2.55964 0.00110 0.00182 0.00023 0.00205 2.56169 R4 2.54802 -0.00187 -0.00387 -0.00004 -0.00391 2.54411 R5 2.65895 -0.00125 -0.00360 0.00013 -0.00348 2.65547 R6 1.85208 -0.00082 -0.00334 0.00055 -0.00279 1.84929 R7 2.55115 -0.00142 -0.00006 -0.00124 -0.00130 2.54985 R8 2.53826 0.00165 0.00226 0.00076 0.00302 2.54128 R9 2.73060 -0.00196 -0.00372 -0.00055 -0.00427 2.72633 R10 2.49745 -0.00013 -0.00028 -0.00004 -0.00032 2.49713 R11 2.56745 -0.00029 -0.00036 -0.00017 -0.00052 2.56693 R12 2.50247 -0.00310 -0.00280 -0.00146 -0.00426 2.49821 R13 2.46550 -0.00071 -0.00143 0.00010 -0.00134 2.46417 R14 2.60180 -0.00072 -0.00061 -0.00033 -0.00094 2.60086 R15 2.19932 -0.00127 -0.00061 -0.00021 -0.00081 2.19851 R16 2.04461 -0.00034 -0.00022 -0.00042 -0.00065 2.04396 R17 2.04155 0.00022 0.00036 0.00007 0.00044 2.04198 R18 2.93958 -0.00123 -0.00052 -0.00096 -0.00147 2.93811 R19 2.05917 0.00071 0.00077 0.00062 0.00139 2.06056 R20 2.06017 0.00090 0.00093 0.00032 0.00125 2.06142 R21 2.95658 -0.00139 -0.00179 -0.00018 -0.00197 2.95461 R22 2.87262 -0.00004 0.00087 -0.00094 -0.00007 2.87255 R23 2.89694 0.00014 -0.00017 0.00023 0.00006 2.89700 R24 2.84140 -0.00151 -0.00168 -0.00078 -0.00246 2.83894 R25 2.06453 0.00039 0.00069 0.00013 0.00082 2.06535 R26 2.06457 0.00000 -0.00019 -0.00005 -0.00024 2.06433 R27 2.06465 0.00037 0.00029 0.00036 0.00064 2.06529 R28 2.06592 -0.00026 -0.00000 -0.00021 -0.00022 2.06571 R29 2.59147 0.00018 0.00012 0.00006 0.00019 2.59165 R30 2.04322 -0.00016 -0.00014 -0.00018 -0.00031 2.04291 R31 2.77202 -0.00011 -0.00014 0.00010 -0.00004 2.77198 R32 2.69857 0.00092 0.00089 0.00063 0.00152 2.70009 R33 2.65357 -0.00107 -0.00096 -0.00066 -0.00162 2.65195 R34 2.65356 -0.00142 -0.00102 -0.00094 -0.00195 2.65161 R35 2.61876 0.00030 -0.00020 0.00036 0.00017 2.61893 R36 2.05062 0.00020 0.00040 0.00009 0.00050 2.05112 R37 2.65307 -0.00109 -0.00063 -0.00086 -0.00149 2.65158 R38 2.05038 0.00001 0.00020 -0.00007 0.00013 2.05051 R39 2.65106 -0.00078 -0.00068 -0.00052 -0.00120 2.64986 R40 2.61994 0.00045 -0.00009 0.00045 0.00036 2.62030 R41 2.05081 -0.00009 0.00013 -0.00017 -0.00004 2.05077 R42 2.04957 0.00012 0.00015 0.00001 0.00016 2.04973 R43 2.63657 -0.00053 -0.00012 -0.00053 -0.00066 2.63592 R44 2.63920 0.00013 -0.00018 0.00021 0.00003 2.63923 R45 2.62172 -0.00004 0.00049 -0.00028 0.00021 2.62192 R46 2.04664 -0.00003 -0.00008 0.00005 -0.00003 2.04660 R47 2.62275 -0.00028 0.00039 -0.00036 0.00003 2.62278 R48 2.62994 0.00023 -0.00010 0.00026 0.00016 2.63009 R49 2.04990 -0.00011 0.00000 -0.00013 -0.00013 2.04977 R50 2.62071 -0.00031 -0.00029 -0.00014 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2.07714 A74 2.13663 -0.00010 -0.00147 0.00031 -0.00116 2.13548 A75 2.06258 0.00007 0.00107 -0.00017 0.00090 2.06349 A76 2.10244 -0.00027 -0.00219 0.00005 -0.00213 2.10030 A77 2.11817 0.00020 0.00111 0.00012 0.00123 2.11939 A78 2.08225 0.00002 -0.00017 0.00014 -0.00003 2.08222 A79 2.11793 0.00019 0.00116 0.00008 0.00124 2.11917 A80 2.08301 -0.00021 -0.00099 -0.00022 -0.00121 2.08179 A81 2.08184 0.00045 0.00075 0.00067 0.00142 2.08326 A82 2.05492 -0.00017 -0.00044 -0.00021 -0.00065 2.05427 A83 2.14637 -0.00028 -0.00031 -0.00049 -0.00079 2.14558 A84 3.13933 0.00020 0.00085 0.00344 0.00429 3.14362 A85 3.14582 -0.00024 -0.00274 -0.00138 -0.00412 3.14170 D1 0.00888 -0.00044 -0.00499 -0.00412 -0.00911 -0.00023 D2 3.13325 0.00001 0.00821 -0.00532 0.00291 3.13616 D3 0.00183 0.00036 0.00316 0.00401 0.00717 0.00900 D4 -3.11507 0.00019 0.00357 0.00185 0.00541 -3.10965 D5 1.29518 -0.00012 -0.02756 0.00424 -0.02333 1.27185 D6 -0.81740 0.00089 -0.02536 0.00306 -0.02230 -0.83970 D7 -2.92370 -0.00010 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-0.00117 -0.01075 D80 3.11453 -0.00008 -0.00298 -0.00027 -0.00325 3.11129 D81 -3.13870 0.00004 0.00191 0.00012 0.00203 -3.13666 D82 -0.00766 0.00010 0.00319 0.00045 0.00364 -0.00401 D83 0.00602 0.00003 0.00140 -0.00012 0.00128 0.00730 D84 3.13706 0.00009 0.00268 0.00021 0.00289 3.13995 D85 0.00704 -0.00001 0.00013 -0.00024 -0.00011 0.00692 D86 3.13909 -0.00002 -0.00023 -0.00043 -0.00065 3.13843 D87 -3.11730 0.00005 0.00169 0.00028 0.00197 -3.11533 D88 0.01475 0.00003 0.00133 0.00009 0.00142 0.01618 D89 3.13708 0.00003 0.00137 -0.00015 0.00122 3.13830 D90 -0.00089 0.00004 0.00121 0.00011 0.00132 0.00043 D91 0.00501 0.00004 0.00171 0.00002 0.00173 0.00674 D92 -3.13296 0.00005 0.00155 0.00028 0.00183 -3.13113 D93 -3.14058 -0.00002 -0.00139 0.00028 -0.00111 3.14149 D94 0.00600 -0.00005 -0.00205 -0.00013 -0.00218 0.00383 D95 -0.00261 -0.00003 -0.00124 0.00002 -0.00122 -0.00383 D96 -3.13921 -0.00006 -0.00189 -0.00039 -0.00228 -3.14150 D97 -0.00000 -0.00000 -0.00008 -0.00002 -0.00009 -0.00010 D98 -3.13101 -0.00006 -0.00134 -0.00034 -0.00169 -3.13270 D99 3.13658 0.00003 0.00057 0.00039 0.00097 3.13755 D100 0.00558 -0.00003 -0.00069 0.00006 -0.00063 0.00495 D101 -3.10462 0.00004 0.00140 0.00149 0.00289 -3.10173 D102 0.03397 0.00000 -0.00146 0.00155 0.00009 0.03406 D103 0.00556 -0.00016 -0.00208 -0.00235 -0.00443 0.00113 D104 -3.13903 -0.00020 -0.00494 -0.00229 -0.00723 3.13692 D105 -0.02666 0.00003 -0.00256 0.00128 -0.00129 -0.02794 D106 3.10341 -0.00006 -0.00208 -0.00130 -0.00338 3.10003 D107 -3.13618 0.00026 0.00101 0.00525 0.00626 -3.12992 D108 -0.00611 0.00017 0.00149 0.00267 0.00416 -0.00195 D109 3.13699 0.00008 0.00132 0.00098 0.00230 3.13929 D110 -0.00154 0.00005 0.00143 0.00045 0.00187 0.00033 D111 -0.00158 0.00012 0.00421 0.00093 0.00513 0.00355 D112 -3.14011 0.00009 0.00431 0.00039 0.00470 -3.13541 D113 -3.14081 0.00004 0.00006 0.00075 0.00081 -3.14000 D114 0.00209 -0.00005 -0.00081 -0.00063 -0.00143 0.00065 D115 -0.00230 0.00007 -0.00004 0.00129 0.00125 -0.00105 D116 3.14060 -0.00002 -0.00091 -0.00009 -0.00100 3.13960 D117 0.00187 -0.00007 -0.00059 -0.00102 -0.00160 0.00027 D118 -3.14067 -0.00009 -0.00013 -0.00190 -0.00203 3.14048 D119 -3.14104 0.00002 0.00029 0.00037 0.00067 -3.14037 D120 -0.00040 -0.00000 0.00075 -0.00052 0.00024 -0.00016 D121 3.13263 -0.00014 0.00033 -0.00352 -0.00319 3.12944 D122 0.00240 -0.00006 -0.00016 -0.00099 -0.00115 0.00126 D123 -0.00803 -0.00012 -0.00012 -0.00265 -0.00277 -0.01080 D124 -3.13826 -0.00003 -0.00061 -0.00012 -0.00073 -3.13898 Item Value Threshold Converged? Maximum Force 0.003101 0.000002 NO RMS Force 0.000578 0.000001 NO Maximum Displacement 0.242213 0.000006 NO RMS Displacement 0.054688 0.000004 NO Predicted change in Energy=-2.139351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.002601 7.953149 6.693296 2 9 0 -2.013099 10.813104 2.836393 3 9 0 2.442945 9.480464 0.037057 4 8 0 1.049742 8.391001 4.492334 5 7 0 1.092392 11.147347 5.100131 6 7 0 2.106032 10.859209 5.942854 7 7 0 2.732364 12.451570 4.461419 8 7 0 -0.527011 7.363466 6.476923 9 7 0 3.823548 4.304622 11.929105 10 6 0 3.061904 11.668313 5.521161 11 6 0 1.484103 12.087789 4.222303 12 6 0 -0.140667 10.399573 5.142830 13 6 0 -0.085427 9.165483 4.198734 14 6 0 -1.389300 8.319705 4.369440 15 6 0 -1.384410 7.101926 3.438223 16 6 0 -1.518789 7.866309 5.795828 17 6 0 -2.208866 7.268307 8.050432 18 6 0 -0.890150 7.027129 7.761155 19 6 0 3.021548 4.768627 11.225548 20 6 0 0.111628 6.452121 8.665321 21 6 0 -0.097531 6.414068 10.052474 22 6 0 0.851584 5.859476 10.896432 23 6 0 2.038194 5.337796 10.359171 24 6 0 2.263230 5.377627 8.975675 25 6 0 1.304428 5.931374 8.140971 26 6 0 0.056055 9.647699 2.764122 27 6 0 1.191449 9.324093 2.021281 28 6 0 1.335116 9.807376 0.728668 29 6 0 0.380509 10.615957 0.127645 30 6 0 -0.757477 10.945373 0.858083 31 6 0 -0.899026 10.460357 2.149344 32 1 0 4.030481 11.698321 6.001629 33 1 0 0.834790 12.474955 3.450210 34 1 0 0.859771 7.945064 5.342458 35 1 0 -2.244591 8.956186 4.128870 36 1 0 -2.750109 7.064021 8.963676 37 1 0 -1.000881 6.837023 10.480456 38 1 0 0.686003 5.835314 11.968537 39 1 0 3.182352 4.972914 8.564428 40 1 0 1.469706 5.957272 7.069281 41 1 0 1.959109 8.699792 2.461587 42 1 0 0.527178 10.977171 -0.884567 43 1 0 -1.535765 11.574603 0.439385 44 1 0 -0.967566 11.057782 4.874548 45 1 0 -0.275181 10.071588 6.174478 46 1 0 -0.507470 6.481336 3.636141 47 1 0 -2.282997 6.499065 3.591657 48 1 0 -1.356603 7.420201 2.392828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902465 0.000000 3 F 8.734540 5.428493 0.000000 4 O 4.632217 4.241429 4.793479 0.000000 5 N 5.432315 3.857499 5.498837 2.822885 0.000000 6 N 5.925072 5.159405 6.073951 3.051526 1.349322 7 N 7.622788 5.276808 5.337247 4.395497 2.190539 8 N 2.554034 5.230862 7.400958 2.735063 4.340020 9 N 9.344611 12.613651 13.042860 8.927376 10.045744 10 C 7.207952 5.804741 5.936766 3.980961 2.080300 11 C 6.582672 3.971900 5.023326 3.732000 1.344786 12 C 4.071806 2.999443 5.795579 2.423754 1.442714 13 C 4.025233 2.878636 4.879696 1.405216 2.475390 14 C 2.852614 2.992724 5.899408 2.443177 3.832527 15 C 3.733447 3.811862 5.645708 2.949231 5.026123 16 C 1.736286 4.205496 7.173861 2.927755 4.250584 17 C 1.714888 6.307940 9.526130 4.953688 5.886385 18 C 2.541709 6.312519 8.762994 4.038380 5.290341 19 C 8.183695 11.500491 12.153950 7.895934 9.051543 20 C 3.979998 7.583471 9.436781 4.696076 5.976422 21 C 4.700242 8.665607 10.778004 6.011626 6.953096 22 C 6.074912 9.884789 11.557249 6.889147 7.849628 23 C 6.759314 10.148111 11.129759 6.687217 7.893220 24 C 6.290592 9.247820 9.836892 5.536544 7.048430 25 C 4.973312 7.935730 8.919960 4.407628 6.041361 26 C 5.259780 2.375877 3.627960 2.356570 2.963086 27 C 6.426295 3.626387 2.351136 2.645155 3.579579 28 C 7.604653 4.082222 1.346285 4.031469 4.578659 29 C 7.851353 3.620157 2.356097 4.944574 5.051214 30 C 6.931356 2.346868 3.614242 4.795690 4.632254 31 C 5.599877 1.355590 4.073170 3.683684 3.625581 32 H 7.998060 6.879476 6.558603 4.701185 3.122282 33 H 6.759431 3.353951 4.816923 4.220297 2.133340 34 H 4.091791 4.770681 5.745534 0.978600 3.219852 35 H 2.856036 2.274254 6.244261 3.362168 4.108527 36 H 2.451311 7.220970 10.606202 6.016032 6.809210 37 H 4.426647 8.675569 11.309832 6.517477 7.204761 38 H 6.776370 10.745213 12.598975 7.909327 8.692402 39 H 7.115939 9.690764 9.673716 5.728289 7.381931 40 H 4.911866 7.323003 7.925418 3.569323 5.563883 41 H 6.563795 4.514975 2.592661 2.246383 3.701843 42 H 8.889773 4.508377 2.599940 5.989359 6.013737 43 H 7.374140 2.559956 4.514136 5.765984 5.367710 44 H 4.133759 2.303711 6.125425 3.365611 2.074207 45 H 3.492245 3.835755 6.738366 2.722022 2.044929 46 H 4.211663 4.655182 5.536526 2.608600 5.145336 47 H 3.500336 4.387961 6.622571 3.936723 5.939298 48 H 4.635447 3.484182 4.922490 3.337795 5.217153 6 7 8 9 10 6 N 0.000000 7 N 2.263306 0.000000 8 N 4.408896 6.369818 0.000000 9 N 9.041442 11.105394 7.616441 0.000000 10 C 1.321426 1.358359 5.685551 9.791108 0.000000 11 C 2.203746 1.321994 5.607772 11.200244 2.086251 12 C 2.428777 3.595736 3.338714 9.945700 3.465443 13 C 3.273095 4.336740 2.938096 9.933111 4.233044 14 C 4.598049 5.836856 2.469700 10.022136 5.687957 15 C 5.707323 6.827404 3.168159 10.346150 6.705239 16 C 4.703019 6.393556 1.303980 8.879373 5.959314 17 C 5.996233 8.010180 2.305130 7.759997 7.316986 18 C 5.193088 7.309954 1.376316 6.855859 6.494374 19 C 8.114199 10.240345 6.471082 1.163399 8.952504 20 C 5.550846 7.780387 2.455096 5.389099 6.767461 21 C 6.442356 8.701703 3.724295 4.831808 7.623773 22 C 7.149049 9.402256 4.867707 3.509495 8.217155 23 C 7.070676 9.266667 5.074984 2.592225 8.033042 24 C 6.266614 8.404716 4.239430 3.508373 7.221099 25 C 5.455075 7.621749 2.859040 4.831381 6.547106 26 C 3.971712 4.231447 4.398019 11.257859 4.551843 27 C 4.309499 4.255562 5.162354 11.414377 4.609027 28 C 5.374793 4.783042 6.517871 12.724872 5.423363 29 C 6.070688 5.261397 7.191357 13.818897 6.114519 30 C 5.836266 5.237523 6.667423 13.698645 6.070799 31 C 4.855942 4.743165 5.334516 12.483569 5.340156 32 H 2.100255 2.150521 6.307742 9.478637 1.081616 33 H 3.231093 2.150321 6.094490 12.148196 3.146354 34 H 3.225815 4.958974 1.883728 8.088307 4.329423 35 H 5.083302 6.090844 3.316654 10.922593 6.119885 36 H 6.863739 8.908059 3.348996 7.721465 8.174956 37 H 6.813276 9.038200 4.065707 5.637974 8.027590 38 H 7.972758 10.213680 5.827905 3.491241 9.013182 39 H 6.532962 8.542099 4.881782 3.489813 7.355566 40 H 5.069787 7.111340 2.512996 5.647097 6.127623 41 H 4.099255 4.321237 4.908103 10.603186 4.403325 42 H 7.008593 5.967936 8.268114 14.818204 6.923573 43 H 6.637970 5.929819 7.429880 14.614668 6.853596 44 H 3.260017 3.975274 4.050884 10.877808 4.126437 45 H 2.518764 4.200502 2.736570 9.119934 3.756660 46 H 5.596167 6.842609 2.974656 9.605678 6.572554 47 H 6.618350 7.832155 3.486464 10.564966 7.681932 48 H 6.034841 6.805395 4.167886 11.290765 6.881579 11 12 13 14 15 11 C 0.000000 12 C 2.517403 0.000000 13 C 3.317205 1.554782 0.000000 14 C 4.740944 2.546187 1.563512 0.000000 15 C 5.805340 3.914979 2.554213 1.533028 0.000000 16 C 5.414262 2.956865 2.508603 1.502304 2.482065 17 C 7.177743 4.747254 4.789974 3.914949 4.688271 18 C 6.615952 4.334827 4.232137 3.663827 4.351739 19 C 10.245940 8.871675 8.852217 8.892241 9.246577 20 C 7.306493 5.296600 5.229872 4.918866 5.475667 21 C 8.287554 6.323821 6.468130 6.131638 6.773295 22 C 9.150735 7.396011 7.527737 7.326384 7.884683 23 C 9.139505 7.588098 7.557244 7.517737 7.919968 24 C 8.260015 6.759391 6.533239 6.573750 6.851413 25 C 7.299978 5.571531 5.285110 5.213899 5.542191 26 C 3.181140 2.502453 1.520086 2.535679 3.001718 27 C 3.545160 3.560234 2.529204 3.630828 3.685213 28 C 4.174681 4.691850 3.804120 4.784437 4.696485 29 C 4.488924 5.046833 4.346807 5.137881 5.140357 30 C 4.200925 4.363188 3.844425 4.429782 4.671429 31 C 3.553167 3.088650 2.557076 3.122753 3.629857 32 H 3.130771 4.452276 5.158139 6.591898 7.551089 33 H 1.080571 2.850208 3.515635 4.801840 5.813298 34 H 4.336669 2.658072 1.921178 2.479000 3.061591 35 H 4.870198 2.745538 2.170410 1.092934 2.157588 36 H 8.102309 5.703854 5.849901 4.953337 5.691854 37 H 8.538745 6.474719 6.761643 6.300296 7.057643 38 H 9.986718 8.252643 8.488520 8.259864 8.868888 39 H 8.506441 7.224847 6.878612 7.049747 7.187906 40 H 6.759344 5.102799 4.577237 4.587390 4.758235 41 H 3.847633 3.806230 2.722990 3.872495 3.832246 42 H 5.313125 6.091728 5.431155 6.191899 6.112136 43 H 4.867590 5.044739 4.694682 5.105012 5.387094 44 H 2.738068 1.090402 2.194467 2.816036 4.229135 45 H 3.312270 1.090856 2.181879 2.751094 4.187646 46 H 5.978483 4.213934 2.774757 2.166784 1.092395 47 H 6.769238 4.712715 3.508225 2.172181 1.092905 48 H 5.762202 4.232928 2.814818 2.171906 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.432499 0.000000 18 C 2.227536 1.371444 0.000000 19 C 7.726069 6.609613 5.692472 0.000000 20 C 3.590567 2.535535 1.466871 4.225701 0.000000 21 C 4.716779 3.032430 2.500846 3.716481 1.403349 22 C 5.971784 4.410314 3.771871 2.450921 2.424174 23 C 6.314238 5.205254 4.263653 1.428827 2.796874 24 C 5.532507 4.942711 3.760282 2.451093 2.424923 25 C 4.149002 3.760162 2.482159 3.716866 1.403172 26 C 3.852885 6.223861 5.721278 10.207606 6.711106 27 C 4.870085 7.220738 6.523438 10.431685 7.318299 28 C 6.130956 8.521438 7.882731 11.765098 8.703167 29 C 6.579984 8.982325 8.530224 12.819118 9.502722 30 C 5.868693 8.207145 7.938680 12.645851 9.049730 31 C 4.517747 6.835766 6.578719 11.408074 7.716561 32 H 6.746930 7.921621 7.009178 8.736585 7.069319 33 H 5.681626 7.585187 7.158105 11.163569 7.999679 34 H 2.422663 4.148211 3.123288 7.026648 3.718873 35 H 2.119757 4.269527 4.330042 9.779096 5.692231 36 H 3.492145 1.081061 2.215144 6.610365 2.941594 37 H 4.824251 2.747772 2.728186 4.584033 2.163456 38 H 6.862097 5.077921 4.648306 2.672943 3.409046 39 H 6.175565 5.882028 4.631450 2.673789 3.409924 40 H 3.767918 4.026582 2.681829 4.592999 2.153275 41 H 4.889543 7.117327 6.245118 9.663842 6.852118 42 H 7.647949 10.053647 9.610419 13.835562 10.575874 43 H 6.514846 8.770706 8.643185 13.543697 9.829534 44 H 3.367210 5.097763 4.958291 9.787834 6.061908 45 H 2.559920 3.888023 3.487758 8.031384 4.410721 46 H 2.757747 4.795835 4.178525 8.543210 5.067227 47 H 2.704023 4.525251 4.427594 9.455628 5.610570 48 H 3.435947 5.723452 5.402871 10.208623 6.514372 21 22 23 24 25 21 C 0.000000 22 C 1.385878 0.000000 23 C 2.411171 1.403155 0.000000 24 C 2.794083 2.431919 1.402244 0.000000 25 C 2.419157 2.793349 2.410634 1.386603 0.000000 26 C 7.974963 9.006551 8.954826 7.854204 6.654323 27 C 8.638852 9.533487 9.280514 8.067645 6.998137 28 C 10.024987 10.918019 10.640397 9.407295 8.364602 29 C 10.788263 11.781884 11.631466 10.453342 9.328040 30 C 10.271566 11.367668 11.381184 10.296590 9.079212 31 C 8.914836 10.037145 10.112820 9.079251 7.827291 32 H 7.834102 8.255700 7.963269 7.205504 6.727988 33 H 9.010741 9.960475 10.006046 9.107319 8.064877 34 H 5.044267 5.932653 5.775287 4.664943 3.476255 35 H 6.794212 8.060757 8.381625 7.524497 6.151584 36 H 2.940083 4.261299 5.277794 5.289389 4.289406 37 H 1.085404 2.135477 3.390925 3.879256 3.407027 38 H 2.149460 1.085086 2.160094 3.413846 3.878393 39 H 3.879283 3.414193 2.159476 1.085220 2.150480 40 H 3.400637 3.877979 3.395630 2.144762 1.084669 41 H 8.189985 8.968869 8.583769 7.318648 6.352019 42 H 11.867225 12.848656 12.669150 11.471405 10.369403 43 H 11.005049 12.153680 12.250432 11.211740 9.961283 44 H 7.009419 8.160562 8.475489 7.715014 6.489340 45 H 5.333654 6.427156 6.728458 6.026898 4.848054 46 H 6.429767 7.412527 7.279232 6.116010 4.886607 47 H 6.820970 7.974610 8.112982 7.135366 5.821353 48 H 7.827371 8.923185 8.906384 7.785189 6.506830 26 27 28 29 30 26 C 0.000000 27 C 1.394866 0.000000 28 C 2.409267 1.387462 0.000000 29 C 2.827331 2.431541 1.387914 0.000000 30 C 2.445154 2.789245 2.385525 1.391785 0.000000 31 C 1.396619 2.382767 2.726920 2.397642 1.386590 32 H 5.521102 5.435093 6.216493 6.999822 7.067358 33 H 3.011731 3.478071 3.843578 3.834278 3.405005 34 H 3.192607 3.611363 4.998121 5.878574 5.632669 35 H 2.762916 4.047673 5.010010 5.065154 4.106875 36 H 7.279040 8.297027 9.593248 10.024592 9.205222 37 H 8.280026 9.085674 10.458358 11.107172 10.465555 38 H 9.982603 10.553433 11.938730 12.773198 12.314159 39 H 8.079040 8.106123 9.390604 10.529651 10.515715 40 H 5.843976 6.074143 7.419218 8.430659 8.271667 41 H 2.147480 1.083016 2.149213 3.407485 3.872170 42 H 3.911826 3.408501 2.150282 1.084694 2.165220 43 H 3.413393 3.873614 3.383598 2.165246 1.084883 44 H 2.736793 3.975947 4.904506 4.954352 4.023526 45 H 3.452525 4.467528 5.685043 6.106591 5.409267 46 H 3.332241 3.684476 4.786550 5.494828 5.263813 47 H 4.008725 4.745380 5.677356 6.003535 5.437766 48 H 2.663684 3.202408 3.964012 4.285028 3.891174 31 32 33 34 35 31 C 0.000000 32 H 6.377515 0.000000 33 H 2.959218 4.162373 0.000000 34 H 4.428999 4.957302 4.909291 0.000000 35 H 2.826942 7.099512 4.724923 3.483135 0.000000 36 H 7.835606 8.730799 8.516338 5.188516 5.216434 37 H 9.085502 8.307028 9.196756 5.575734 6.810309 38 H 10.969042 9.009127 10.801336 6.956017 8.932447 39 H 9.376725 7.246955 9.378000 4.960761 8.061783 40 H 7.077743 6.376292 7.482044 2.702824 5.606738 41 H 3.371353 5.080715 4.061198 3.174519 4.529533 42 H 3.392016 7.759697 4.596550 6.933984 6.074672 43 H 2.137976 7.870004 3.936398 6.553798 4.579393 44 H 2.790762 5.163437 2.699186 3.639658 2.569734 45 H 4.091702 4.605960 3.798664 2.549996 3.050772 46 H 4.265734 7.307904 6.144892 2.631229 3.063536 47 H 4.437057 8.526443 6.741800 3.877268 2.515456 48 H 3.084025 7.768297 5.609884 3.726676 2.482260 36 37 38 39 40 36 H 0.000000 37 H 2.326359 0.000000 38 H 4.727132 2.462394 0.000000 39 H 6.302875 4.964424 4.308533 0.000000 40 H 4.756098 4.302776 4.963041 2.477414 0.000000 41 H 8.193268 8.748355 10.010401 7.254696 5.384401 42 H 11.092396 12.191782 13.844356 11.505849 9.452590 43 H 9.720263 11.115479 13.068934 11.482998 9.194716 44 H 5.987366 7.017273 8.962876 8.237879 6.064021 45 H 4.790652 5.434197 7.241617 6.607789 4.557730 46 H 5.809611 6.871289 8.442189 6.338623 3.996289 47 H 5.421804 7.015240 8.912219 7.545040 5.144919 48 H 6.726423 8.116426 9.918584 8.042386 5.656625 41 42 43 44 45 41 H 0.000000 42 H 4.293441 0.000000 43 H 4.956610 2.522995 0.000000 44 H 4.466310 5.950476 4.501180 0.000000 45 H 4.545266 7.161982 6.061305 1.772511 0.000000 46 H 3.519252 6.459089 6.100656 4.763318 4.403070 47 H 4.910776 6.927272 6.021317 4.915086 4.844090 48 H 3.554719 5.190567 4.594246 4.420665 4.743438 46 47 48 46 H 0.000000 47 H 1.776172 0.000000 48 H 1.774351 1.773101 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328889 0.0738425 0.0660830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4777624068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.4233845124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.004407 0.001061 0.003029 Rot= 1.000000 0.000149 -0.000130 -0.000078 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3008. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1321 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3008. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2785 2666. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26173370 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 0.000008332 -0.000023191 -0.000147528 2 9 -0.000343079 -0.000111764 0.000071268 3 9 -0.000301427 0.000099459 0.000136651 4 8 -0.000678811 -0.000128139 0.000475121 5 7 -0.000308649 -0.000678012 0.000127681 6 7 -0.000040332 0.000102616 -0.000187776 7 7 -0.000299017 -0.000270979 0.000116897 8 7 0.000084354 0.000063311 -0.000258418 9 7 -0.000299556 0.000134687 -0.000133169 10 6 0.000178560 0.000155564 -0.000059821 11 6 0.000141374 0.000377600 0.000172911 12 6 0.000327722 0.000040037 0.000013732 13 6 0.000050717 0.000069716 0.000227574 14 6 0.000514200 0.000127834 0.000062589 15 6 0.000007068 -0.000008244 0.000071824 16 6 -0.000125483 0.000030357 0.000008844 17 6 0.000040111 0.000104550 0.000110039 18 6 0.000125640 -0.000108753 -0.000117065 19 6 0.000510260 -0.000228503 0.000198576 20 6 0.000105401 -0.000039565 0.000035035 21 6 0.000136122 -0.000095358 -0.000217307 22 6 0.000066200 -0.000006352 -0.000320950 23 6 -0.000091089 0.000020806 0.000095787 24 6 -0.000275288 0.000097923 0.000179917 25 6 -0.000178631 0.000062945 0.000086670 26 6 0.000066844 -0.000050341 -0.000164200 27 6 -0.000060142 -0.000100687 -0.000013685 28 6 0.000211763 -0.000034064 -0.000186062 29 6 0.000104645 -0.000038704 -0.000047531 30 6 0.000004993 -0.000059965 0.000086038 31 6 0.000189421 0.000075544 -0.000117459 32 1 0.000002741 0.000009830 -0.000003102 33 1 0.000034515 -0.000029376 -0.000131876 34 1 0.000086109 0.000135669 -0.000202106 35 1 -0.000090157 0.000246216 -0.000181944 36 1 0.000020878 0.000010815 -0.000014460 37 1 -0.000050881 0.000066582 -0.000033811 38 1 0.000092909 -0.000042067 0.000024061 39 1 0.000024131 -0.000004122 0.000085130 40 1 -0.000053803 0.000055085 -0.000022826 41 1 -0.000023611 0.000071477 0.000039668 42 1 0.000036745 -0.000025238 0.000027958 43 1 -0.000045928 0.000000675 0.000024909 44 1 0.000035378 0.000039243 -0.000118559 45 1 0.000007431 -0.000077108 0.000164131 46 1 0.000027787 0.000055214 0.000004491 47 1 -0.000027889 -0.000088009 0.000012879 48 1 0.000051420 -0.000005212 0.000019275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678811 RMS 0.000166857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000797326 RMS 0.000137041 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= -2.17D-04 DEPred=-2.14D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 2.5227D-01 4.2557D-01 Trust test= 1.01D+00 RLast= 1.42D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00245 0.00331 0.00644 0.00758 0.00884 Eigenvalues --- 0.01134 0.01204 0.01309 0.01516 0.01687 Eigenvalues --- 0.01703 0.01712 0.01802 0.01809 0.02013 Eigenvalues --- 0.02050 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 0.02261 0.02274 0.02356 0.02465 Eigenvalues --- 0.02508 0.02522 0.02580 0.04351 0.04565 Eigenvalues --- 0.05016 0.05388 0.05549 0.05608 0.05624 Eigenvalues --- 0.05904 0.06735 0.07500 0.09422 0.12551 Eigenvalues --- 0.15648 0.15902 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16014 0.16116 0.16549 Eigenvalues --- 0.17252 0.19133 0.21027 0.21926 0.22001 Eigenvalues --- 0.22400 0.22837 0.23298 0.23500 0.23706 Eigenvalues --- 0.23811 0.24186 0.24591 0.24841 0.24979 Eigenvalues --- 0.24989 0.24995 0.25000 0.25000 0.25175 Eigenvalues --- 0.26241 0.27337 0.28867 0.29222 0.29964 Eigenvalues --- 0.30652 0.31894 0.33186 0.34312 0.34440 Eigenvalues --- 0.34457 0.34579 0.34668 0.34875 0.35281 Eigenvalues --- 0.35359 0.35361 0.35390 0.35424 0.35436 Eigenvalues --- 0.35637 0.35869 0.35893 0.35924 0.36107 Eigenvalues --- 0.39051 0.39612 0.40990 0.41574 0.42325 Eigenvalues --- 0.42981 0.43108 0.44450 0.45339 0.45546 Eigenvalues --- 0.46555 0.46683 0.46856 0.46882 0.47476 Eigenvalues --- 0.47756 0.47860 0.48038 0.49352 0.51999 Eigenvalues --- 0.52265 0.53450 0.54248 0.56108 0.59403 Eigenvalues --- 0.63079 0.64283 1.25958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.97158720D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42939 0.29593 0.14382 -0.07690 0.20776 Iteration 1 RMS(Cart)= 0.01405675 RMS(Int)= 0.00004387 Iteration 2 RMS(Cart)= 0.00007573 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28111 -0.00015 0.00050 -0.00107 -0.00057 3.28054 R2 3.24067 0.00013 0.00002 0.00046 0.00048 3.24115 R3 2.56169 0.00029 0.00012 0.00041 0.00053 2.56222 R4 2.54411 -0.00034 -0.00038 -0.00021 -0.00059 2.54352 R5 2.65547 -0.00043 -0.00039 -0.00037 -0.00076 2.65472 R6 1.84929 -0.00025 -0.00028 0.00000 -0.00028 1.84901 R7 2.54985 -0.00004 0.00028 -0.00074 -0.00045 2.54940 R8 2.54128 0.00014 0.00010 0.00043 0.00052 2.54180 R9 2.72633 -0.00041 -0.00008 -0.00099 -0.00107 2.72527 R10 2.49713 0.00006 -0.00004 0.00008 0.00005 2.49718 R11 2.56693 -0.00018 0.00002 -0.00034 -0.00031 2.56661 R12 2.49821 -0.00024 0.00006 -0.00094 -0.00089 2.49732 R13 2.46417 -0.00015 -0.00004 -0.00015 -0.00019 2.46397 R14 2.60086 -0.00014 0.00013 -0.00047 -0.00034 2.60052 R15 2.19851 -0.00034 0.00001 -0.00029 -0.00028 2.19822 R16 2.04396 0.00000 0.00007 -0.00022 -0.00015 2.04381 R17 2.04198 0.00006 -0.00002 0.00018 0.00016 2.04214 R18 2.93811 -0.00022 0.00065 -0.00159 -0.00093 2.93718 R19 2.06056 0.00003 -0.00016 0.00044 0.00029 2.06085 R20 2.06142 0.00018 -0.00016 0.00068 0.00052 2.06194 R21 2.95461 -0.00080 0.00100 -0.00322 -0.00222 2.95238 R22 2.87255 0.00006 0.00002 -0.00014 -0.00012 2.87242 R23 2.89700 -0.00004 -0.00009 0.00009 -0.00001 2.89699 R24 2.83894 -0.00046 0.00084 -0.00214 -0.00131 2.83764 R25 2.06535 0.00026 0.00009 0.00050 0.00059 2.06594 R26 2.06433 -0.00001 -0.00004 0.00000 -0.00004 2.06429 R27 2.06529 0.00007 -0.00008 0.00036 0.00028 2.06557 R28 2.06571 -0.00002 0.00009 -0.00021 -0.00012 2.06559 R29 2.59165 0.00009 -0.00014 0.00030 0.00016 2.59181 R30 2.04291 -0.00002 0.00002 -0.00013 -0.00011 2.04280 R31 2.77198 -0.00003 0.00003 -0.00007 -0.00004 2.77194 R32 2.70009 0.00022 -0.00012 0.00074 0.00062 2.70072 R33 2.65195 -0.00025 0.00012 -0.00077 -0.00065 2.65130 R34 2.65161 -0.00031 0.00023 -0.00106 -0.00083 2.65078 R35 2.61893 0.00004 -0.00013 0.00030 0.00017 2.61909 R36 2.05112 0.00006 0.00001 0.00015 0.00016 2.05127 R37 2.65158 -0.00024 0.00020 -0.00087 -0.00068 2.65090 R38 2.05051 0.00001 0.00004 -0.00003 0.00001 2.05052 R39 2.64986 -0.00018 0.00008 -0.00056 -0.00048 2.64937 R40 2.62030 0.00007 -0.00015 0.00040 0.00025 2.62055 R41 2.05077 -0.00001 0.00006 -0.00013 -0.00007 2.05070 R42 2.04973 0.00002 -0.00002 0.00007 0.00004 2.04977 R43 2.63592 -0.00008 0.00008 -0.00039 -0.00030 2.63561 R44 2.63923 0.00002 -0.00016 0.00025 0.00008 2.63931 R45 2.62192 0.00002 0.00013 -0.00016 -0.00004 2.62189 R46 2.04660 -0.00004 0.00000 -0.00007 -0.00007 2.04654 R47 2.62278 -0.00010 0.00020 -0.00044 -0.00024 2.62254 R48 2.63009 0.00008 -0.00007 0.00027 0.00020 2.63030 R49 2.04977 -0.00003 0.00004 -0.00014 -0.00010 2.04967 R50 2.62028 -0.00008 0.00002 -0.00020 -0.00018 2.62010 R51 2.05013 0.00002 -0.00000 0.00007 0.00007 2.05020 A1 1.56433 -0.00016 0.00035 -0.00095 -0.00060 1.56374 A2 1.85026 0.00004 -0.00096 0.00256 0.00159 1.85185 A3 1.91580 -0.00012 -0.00062 0.00103 0.00042 1.91622 A4 2.10934 0.00021 -0.00033 0.00054 0.00022 2.10956 A5 2.25330 -0.00008 0.00082 -0.00124 -0.00042 2.25288 A6 1.78580 0.00009 0.00098 -0.00204 -0.00106 1.78474 A7 1.78392 0.00016 0.00072 -0.00131 -0.00058 1.78333 A8 1.96160 -0.00005 0.00034 -0.00040 -0.00006 1.96154 A9 2.01146 -0.00012 -0.00102 0.00215 0.00113 2.01259 A10 2.12116 0.00007 0.00057 -0.00112 -0.00056 2.12060 A11 2.15054 0.00005 0.00045 -0.00102 -0.00057 2.14997 A12 1.92773 -0.00001 -0.00006 0.00017 0.00011 1.92784 A13 2.14355 0.00006 -0.00029 0.00086 0.00058 2.14413 A14 2.21184 -0.00005 0.00034 -0.00100 -0.00066 2.21117 A15 1.94235 0.00002 -0.00034 0.00081 0.00046 1.94282 A16 1.90497 -0.00003 0.00074 -0.00122 -0.00048 1.90449 A17 1.86421 0.00000 -0.00041 0.00002 -0.00039 1.86382 A18 1.93550 0.00000 0.00003 -0.00013 -0.00010 1.93540 A19 1.91771 -0.00004 0.00026 -0.00077 -0.00050 1.91720 A20 1.89723 0.00005 -0.00029 0.00130 0.00101 1.89824 A21 1.91697 -0.00017 0.00043 -0.00130 -0.00088 1.91609 A22 1.93128 -0.00011 0.00134 -0.00265 -0.00131 1.92996 A23 1.87218 0.00022 -0.00049 0.00166 0.00117 1.87335 A24 1.91075 0.00008 0.00059 -0.00079 -0.00021 1.91055 A25 1.90137 0.00023 -0.00027 0.00229 0.00202 1.90339 A26 1.93079 -0.00025 -0.00163 0.00090 -0.00073 1.93006 A27 1.93984 0.00020 -0.00053 0.00064 0.00011 1.93995 A28 1.91644 -0.00041 0.00264 -0.00555 -0.00292 1.91352 A29 1.88973 0.00000 -0.00108 0.00129 0.00022 1.88994 A30 1.91482 -0.00000 0.00058 -0.00175 -0.00118 1.91364 A31 1.90858 -0.00004 -0.00086 0.00241 0.00155 1.91013 A32 1.89367 0.00025 -0.00079 0.00311 0.00232 1.89599 A33 1.92174 -0.00009 -0.00016 -0.00058 -0.00073 1.92101 A34 1.92866 0.00008 0.00005 0.00072 0.00078 1.92944 A35 1.92806 0.00000 -0.00015 0.00016 0.00001 1.92807 A36 1.89782 0.00001 0.00022 -0.00026 -0.00004 1.89778 A37 1.89468 0.00000 -0.00002 -0.00040 -0.00042 1.89426 A38 1.89208 0.00001 0.00005 0.00035 0.00040 1.89248 A39 1.98154 0.00022 -0.00059 0.00126 0.00068 1.98222 A40 2.15236 0.00047 -0.00100 0.00249 0.00149 2.15385 A41 2.14927 -0.00070 0.00156 -0.00373 -0.00216 2.14711 A42 1.92661 0.00003 -0.00025 0.00065 0.00040 1.92702 A43 2.10862 -0.00001 0.00033 -0.00049 -0.00016 2.10846 A44 2.24768 -0.00003 -0.00013 -0.00014 -0.00027 2.24741 A45 1.99056 -0.00004 0.00015 -0.00055 -0.00040 1.99016 A46 2.08375 0.00002 0.00001 0.00017 0.00018 2.08393 A47 2.20881 0.00002 -0.00015 0.00038 0.00023 2.20904 A48 2.11545 0.00004 -0.00009 0.00034 0.00025 2.11570 A49 2.08942 0.00004 -0.00000 0.00021 0.00021 2.08963 A50 2.07831 -0.00008 0.00009 -0.00055 -0.00046 2.07786 A51 2.10682 0.00005 -0.00008 0.00037 0.00029 2.10711 A52 2.09813 -0.00009 0.00007 -0.00068 -0.00061 2.09752 A53 2.07807 0.00004 0.00000 0.00030 0.00031 2.07838 A54 2.08836 0.00011 -0.00003 0.00054 0.00050 2.08887 A55 2.10144 0.00005 -0.00002 0.00055 0.00053 2.10197 A56 2.09334 -0.00016 0.00006 -0.00109 -0.00103 2.09230 A57 2.09202 0.00013 -0.00005 0.00059 0.00054 2.09257 A58 2.09337 0.00010 -0.00007 0.00062 0.00055 2.09392 A59 2.09778 -0.00023 0.00012 -0.00122 -0.00109 2.09669 A60 2.08783 0.00016 -0.00008 0.00089 0.00081 2.08863 A61 2.09349 -0.00017 0.00007 -0.00111 -0.00104 2.09245 A62 2.10186 0.00001 0.00001 0.00022 0.00023 2.10209 A63 2.10722 -0.00001 -0.00002 -0.00003 -0.00005 2.10717 A64 2.08276 -0.00007 0.00007 -0.00062 -0.00055 2.08221 A65 2.09318 0.00008 -0.00005 0.00066 0.00060 2.09378 A66 2.09992 0.00009 0.00043 -0.00064 -0.00020 2.09971 A67 2.13693 -0.00013 -0.00041 0.00034 -0.00006 2.13687 A68 2.04565 0.00005 0.00004 0.00028 0.00032 2.04598 A69 2.09396 -0.00002 0.00004 -0.00021 -0.00016 2.09379 A70 2.08769 -0.00003 -0.00016 -0.00004 -0.00019 2.08750 A71 2.10152 0.00005 0.00010 0.00025 0.00035 2.10187 A72 2.07057 0.00005 0.00019 -0.00000 0.00018 2.07075 A73 2.07714 -0.00007 0.00007 -0.00033 -0.00026 2.07688 A74 2.13548 0.00001 -0.00026 0.00034 0.00008 2.13556 A75 2.06349 -0.00001 0.00021 -0.00024 -0.00003 2.06346 A76 2.10030 -0.00004 -0.00026 0.00000 -0.00026 2.10005 A77 2.11939 0.00005 0.00005 0.00023 0.00028 2.11968 A78 2.08222 0.00001 -0.00011 0.00017 0.00007 2.08228 A79 2.11917 0.00004 0.00012 0.00015 0.00027 2.11944 A80 2.08179 -0.00005 -0.00001 -0.00032 -0.00033 2.08146 A81 2.08326 0.00001 -0.00022 0.00052 0.00030 2.08356 A82 2.05427 0.00003 0.00017 -0.00015 0.00001 2.05428 A83 2.14558 -0.00004 0.00007 -0.00034 -0.00028 2.14530 A84 3.14362 -0.00021 -0.00320 -0.00399 -0.00719 3.13643 A85 3.14170 0.00004 0.00252 -0.00146 0.00106 3.14277 D1 -0.00023 0.00005 0.00365 -0.00366 -0.00002 -0.00025 D2 3.13616 0.00007 0.00036 0.00155 0.00192 3.13808 D3 0.00900 -0.00007 -0.00310 0.00231 -0.00080 0.00820 D4 -3.10965 -0.00001 -0.00115 0.00143 0.00027 -3.10938 D5 1.27185 -0.00016 -0.00662 0.00485 -0.00177 1.27008 D6 -0.83970 -0.00007 -0.00850 0.00841 -0.00009 -0.83979 D7 -2.94732 0.00016 -0.00699 0.00783 0.00084 -2.94648 D8 0.00983 -0.00001 -0.00029 0.00010 -0.00019 0.00964 D9 3.05608 0.00002 -0.00136 0.00335 0.00197 3.05805 D10 -0.01189 0.00003 0.00012 0.00038 0.00050 -0.01139 D11 3.14128 -0.00005 0.00005 -0.00184 -0.00178 3.13950 D12 -3.04797 -0.00003 0.00143 -0.00336 -0.00194 -3.04991 D13 0.10520 -0.00010 0.00137 -0.00558 -0.00422 0.10098 D14 -1.56685 0.00003 -0.00234 0.00486 0.00253 -1.56432 D15 2.57452 0.00004 -0.00266 0.00533 0.00267 2.57719 D16 0.52629 -0.00001 -0.00247 0.00441 0.00194 0.52823 D17 1.45904 0.00007 -0.00377 0.00897 0.00520 1.46424 D18 -0.68279 0.00008 -0.00409 0.00944 0.00535 -0.67744 D19 -2.73101 0.00003 -0.00390 0.00852 0.00462 -2.72640 D20 -0.00496 -0.00000 0.00038 -0.00057 -0.00019 -0.00515 D21 3.12874 0.00001 -0.00018 0.00053 0.00035 3.12909 D22 -0.00182 0.00002 -0.00032 0.00080 0.00048 -0.00134 D23 -3.13537 0.00001 0.00025 -0.00032 -0.00007 -3.13544 D24 0.00810 -0.00003 0.00011 -0.00068 -0.00057 0.00753 D25 3.13756 0.00005 0.00017 0.00166 0.00182 3.13938 D26 -0.00869 -0.00002 -0.00312 0.00396 0.00084 -0.00785 D27 3.13809 -0.00005 0.00015 -0.00127 -0.00111 3.13698 D28 0.01605 -0.00003 0.00067 -0.00216 -0.00150 0.01455 D29 -3.13709 -0.00002 0.00117 -0.00232 -0.00115 -3.13825 D30 0.93316 0.00017 -0.00465 0.00064 -0.00401 0.92916 D31 3.05703 -0.00003 -0.00233 -0.00399 -0.00632 3.05071 D32 -1.11270 -0.00014 -0.00414 -0.00195 -0.00609 -1.11880 D33 3.05732 0.00014 -0.00392 -0.00045 -0.00437 3.05296 D34 -1.10200 -0.00006 -0.00160 -0.00508 -0.00668 -1.10868 D35 1.01146 -0.00017 -0.00341 -0.00304 -0.00645 1.00501 D36 -1.12798 0.00018 -0.00410 0.00060 -0.00350 -1.13148 D37 0.99588 -0.00002 -0.00178 -0.00403 -0.00581 0.99007 D38 3.10934 -0.00013 -0.00359 -0.00200 -0.00558 3.10375 D39 -1.04144 -0.00005 -0.00186 0.00128 -0.00058 -1.04202 D40 1.08047 -0.00020 0.00029 -0.00425 -0.00396 1.07651 D41 -3.13803 -0.00013 0.00021 -0.00291 -0.00270 -3.14073 D42 3.12651 0.00018 -0.00364 0.00513 0.00149 3.12800 D43 -1.03477 0.00004 -0.00148 -0.00041 -0.00189 -1.03666 D44 1.02992 0.00010 -0.00157 0.00094 -0.00063 1.02929 D45 1.03097 -0.00000 -0.00266 0.00224 -0.00043 1.03054 D46 -3.13031 -0.00015 -0.00051 -0.00330 -0.00380 -3.13412 D47 -1.06562 -0.00008 -0.00059 -0.00195 -0.00254 -1.06817 D48 -0.02944 -0.00016 -0.00959 -0.00397 -0.01357 -0.04301 D49 -3.13022 -0.00023 -0.01195 -0.00344 -0.01539 3.13758 D50 2.04466 -0.00011 -0.00951 -0.00334 -0.01285 2.03181 D51 -1.05611 -0.00018 -0.01186 -0.00281 -0.01467 -1.07079 D52 -2.13737 -0.00001 -0.00996 -0.00231 -0.01227 -2.14964 D53 1.04504 -0.00009 -0.01232 -0.00178 -0.01409 1.03095 D54 1.00924 -0.00019 0.00226 -0.00684 -0.00458 1.00466 D55 3.10610 -0.00019 0.00246 -0.00707 -0.00460 3.10149 D56 -1.08332 -0.00013 0.00247 -0.00607 -0.00360 -1.08691 D57 -1.11361 0.00020 -0.00110 0.00091 -0.00019 -1.11379 D58 0.98325 0.00020 -0.00089 0.00068 -0.00021 0.98304 D59 3.07702 0.00025 -0.00089 0.00168 0.00080 3.07781 D60 3.09462 -0.00008 0.00004 -0.00329 -0.00324 3.09138 D61 -1.09171 -0.00009 0.00025 -0.00352 -0.00327 -1.09498 D62 1.00206 -0.00003 0.00025 -0.00252 -0.00226 0.99980 D63 2.35624 -0.00007 -0.00155 -0.00228 -0.00383 2.35241 D64 -0.79105 -0.00004 -0.00515 0.00345 -0.00170 -0.79275 D65 -1.79013 -0.00008 -0.00011 -0.00625 -0.00636 -1.79649 D66 1.34577 -0.00006 -0.00371 -0.00052 -0.00423 1.34154 D67 0.29399 0.00002 -0.00130 -0.00248 -0.00378 0.29021 D68 -2.85329 0.00005 -0.00490 0.00324 -0.00165 -2.85494 D69 -0.01588 0.00007 0.00208 -0.00064 0.00145 -0.01444 D70 3.13823 0.00005 0.00154 -0.00047 0.00108 3.13931 D71 3.10044 0.00001 -0.00005 0.00033 0.00027 3.10071 D72 -0.02863 -0.00001 -0.00059 0.00050 -0.00010 -0.02873 D73 2.85111 -0.00000 -0.00112 0.00148 0.00036 2.85147 D74 -0.28806 -0.00001 -0.00121 0.00127 0.00006 -0.28800 D75 -0.30361 0.00002 -0.00055 0.00130 0.00075 -0.30286 D76 2.84040 0.00001 -0.00064 0.00108 0.00044 2.84085 D77 3.13325 -0.00001 -0.00018 -0.00029 -0.00047 3.13278 D78 -0.02790 -0.00002 -0.00025 -0.00086 -0.00111 -0.02901 D79 -0.01075 -0.00001 -0.00010 -0.00007 -0.00017 -0.01091 D80 3.11129 -0.00002 -0.00016 -0.00065 -0.00081 3.11048 D81 -3.13666 0.00001 0.00015 0.00038 0.00053 -3.13614 D82 -0.00401 0.00002 -0.00001 0.00093 0.00092 -0.00309 D83 0.00730 0.00001 0.00006 0.00017 0.00023 0.00753 D84 3.13995 0.00001 -0.00009 0.00071 0.00062 3.14057 D85 0.00692 0.00000 0.00006 -0.00014 -0.00008 0.00684 D86 3.13843 -0.00000 0.00004 -0.00033 -0.00029 3.13814 D87 -3.11533 0.00001 0.00013 0.00044 0.00057 -3.11477 D88 0.01618 0.00001 0.00011 0.00025 0.00036 0.01654 D89 3.13830 0.00000 0.00011 -0.00000 0.00010 3.13840 D90 0.00043 0.00001 0.00000 0.00027 0.00028 0.00071 D91 0.00674 0.00001 0.00013 0.00017 0.00030 0.00704 D92 -3.13113 0.00001 0.00002 0.00045 0.00047 -3.13065 D93 3.14149 -0.00000 -0.00014 0.00010 -0.00004 3.14145 D94 0.00383 -0.00001 -0.00008 -0.00033 -0.00041 0.00342 D95 -0.00383 -0.00000 -0.00004 -0.00018 -0.00021 -0.00404 D96 -3.14150 -0.00001 0.00003 -0.00060 -0.00058 3.14111 D97 -0.00010 -0.00000 0.00000 -0.00004 -0.00004 -0.00014 D98 -3.13270 -0.00001 0.00016 -0.00059 -0.00043 -3.13313 D99 3.13755 0.00000 -0.00005 0.00038 0.00032 3.13787 D100 0.00495 -0.00000 0.00010 -0.00016 -0.00007 0.00488 D101 -3.10173 -0.00002 -0.00051 -0.00025 -0.00075 -3.10248 D102 0.03406 -0.00006 -0.00138 -0.00082 -0.00220 0.03186 D103 0.00113 0.00004 0.00172 -0.00075 0.00097 0.00210 D104 3.13692 0.00000 0.00084 -0.00132 -0.00048 3.13644 D105 -0.02794 -0.00010 -0.00130 -0.00097 -0.00227 -0.03021 D106 3.10003 0.00004 0.00051 0.00085 0.00136 3.10139 D107 -3.12992 -0.00017 -0.00359 -0.00043 -0.00402 -3.13394 D108 -0.00195 -0.00003 -0.00178 0.00139 -0.00040 -0.00234 D109 3.13929 -0.00001 -0.00061 0.00040 -0.00020 3.13908 D110 0.00033 -0.00002 -0.00049 -0.00025 -0.00074 -0.00041 D111 0.00355 0.00003 0.00028 0.00098 0.00126 0.00481 D112 -3.13541 0.00002 0.00040 0.00033 0.00072 -3.13469 D113 -3.14000 -0.00002 -0.00066 0.00001 -0.00065 -3.14065 D114 0.00065 0.00001 0.00018 -0.00027 -0.00009 0.00056 D115 -0.00105 -0.00001 -0.00078 0.00066 -0.00012 -0.00117 D116 3.13960 0.00002 0.00007 0.00038 0.00045 3.14005 D117 0.00027 0.00003 0.00074 -0.00005 0.00069 0.00096 D118 3.14048 0.00006 0.00131 0.00006 0.00137 -3.14133 D119 -3.14037 0.00000 -0.00010 0.00023 0.00012 -3.14025 D120 -0.00016 0.00003 0.00046 0.00034 0.00081 0.00065 D121 3.12944 0.00013 0.00233 0.00080 0.00313 3.13257 D122 0.00126 -0.00001 0.00055 -0.00100 -0.00044 0.00081 D123 -0.01080 0.00010 0.00177 0.00069 0.00246 -0.00834 D124 -3.13898 -0.00004 -0.00000 -0.00111 -0.00111 -3.14010 Item Value Threshold Converged? Maximum Force 0.000797 0.000002 NO RMS Force 0.000137 0.000001 NO Maximum Displacement 0.064293 0.000006 NO RMS Displacement 0.014062 0.000004 NO Predicted change in Energy=-2.320817D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003280 7.966976 6.697911 2 9 0 -2.030540 10.784143 2.815778 3 9 0 2.460679 9.491982 0.053842 4 8 0 1.040992 8.392277 4.500033 5 7 0 1.089534 11.144846 5.108669 6 7 0 2.096414 10.850907 5.957089 7 7 0 2.737285 12.445650 4.483401 8 7 0 -0.530177 7.369327 6.472689 9 7 0 3.826513 4.298488 11.916578 10 6 0 3.056955 11.658475 5.543051 11 6 0 1.489729 12.086807 4.235888 12 6 0 -0.146835 10.403197 5.142437 13 6 0 -0.090890 9.168415 4.200103 14 6 0 -1.395314 8.325248 4.368741 15 6 0 -1.389206 7.105182 3.440538 16 6 0 -1.523445 7.873721 5.795117 17 6 0 -2.205500 7.282254 8.053054 18 6 0 -0.888863 7.035530 7.758639 19 6 0 3.028859 4.764304 11.209532 20 6 0 0.114604 6.457817 8.659165 21 6 0 -0.088707 6.421346 10.046882 22 6 0 0.861718 5.863654 10.887460 23 6 0 2.044017 5.336915 10.346576 24 6 0 2.262968 5.375506 8.962328 25 6 0 1.303062 5.932423 8.130787 26 6 0 0.054893 9.645966 2.764430 27 6 0 1.198471 9.331159 2.030723 28 6 0 1.345138 9.809663 0.736691 29 6 0 0.385362 10.603966 0.125243 30 6 0 -0.761428 10.923623 0.846393 31 6 0 -0.905771 10.444083 2.139287 32 1 0 4.022630 11.683974 6.029414 33 1 0 0.847431 12.477400 3.459545 34 1 0 0.848246 7.948639 5.350564 35 1 0 -2.249624 8.962801 4.126108 36 1 0 -2.743508 7.081102 8.968833 37 1 0 -0.988593 6.848724 10.477967 38 1 0 0.700987 5.840847 11.960336 39 1 0 3.179186 4.967290 8.548176 40 1 0 1.464015 5.957664 7.058400 41 1 0 1.970465 8.718619 2.479795 42 1 0 0.534708 10.961311 -0.887893 43 1 0 -1.544903 11.540581 0.419100 44 1 0 -0.968318 11.065544 4.867167 45 1 0 -0.290131 10.076166 6.173496 46 1 0 -0.510996 6.486918 3.639979 47 1 0 -2.286637 6.500719 3.595496 48 1 0 -1.361552 7.420867 2.394419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.894243 0.000000 3 F 8.736369 5.428537 0.000000 4 O 4.622519 4.241703 4.795152 0.000000 5 N 5.419933 3.888742 5.492110 2.819473 0.000000 6 N 5.905315 5.186910 6.068582 3.046603 1.349082 7 N 7.610299 5.317304 5.331197 4.394032 2.190464 8 N 2.554241 5.223510 7.392731 2.721464 4.328806 9 N 9.345499 12.617184 13.021612 8.917587 10.035502 10 C 7.189389 5.838243 5.931329 3.977442 2.079242 11 C 6.574320 4.013220 5.016510 3.731044 1.345062 12 C 4.063736 3.017748 5.789926 2.422276 1.442148 13 C 4.020511 2.879092 4.879209 1.404816 2.474909 14 C 2.852884 2.976805 5.903245 2.440762 3.830416 15 C 3.736094 3.786342 5.655806 2.947034 5.024510 16 C 1.735985 4.195731 7.173162 2.919329 4.242538 17 C 1.715141 6.302611 9.520690 4.939213 5.869095 18 C 2.542340 6.307726 8.753142 4.022886 5.274739 19 C 8.185263 11.501786 12.129435 7.882333 9.038408 20 C 3.980612 7.580495 9.421348 4.679605 5.960264 21 C 4.700990 8.665655 10.760531 5.994024 6.934382 22 C 6.075730 9.885768 11.536409 6.872066 7.831814 23 C 6.760561 10.148262 11.107590 6.672582 7.879008 24 C 6.290998 9.244870 9.815579 5.523242 7.036541 25 C 4.973642 7.931041 8.902111 4.393397 6.028942 26 C 5.257727 2.376365 3.627507 2.357212 2.968598 27 C 6.426380 3.626842 2.350977 2.646468 3.574224 28 C 7.605286 4.082574 1.345970 4.032894 4.578453 29 C 7.850896 3.620500 2.355535 4.945726 5.061910 30 C 6.928776 2.347036 3.613821 4.796407 4.652096 31 C 5.596128 1.355870 4.072907 3.684144 3.645482 32 H 7.976614 6.912164 6.553776 4.697280 3.121135 33 H 6.757138 3.400628 4.807713 4.219989 2.133992 34 H 4.080433 4.769972 5.747792 0.978452 3.214416 35 H 2.858992 2.254385 6.249027 3.360577 4.108129 36 H 2.451396 7.216711 10.600612 6.000983 6.790221 37 H 4.426994 8.676538 11.293657 6.499036 7.183637 38 H 6.777546 10.748039 12.577437 7.891864 8.673449 39 H 7.116493 9.686971 9.651052 5.717505 7.372859 40 H 4.911620 7.314824 7.908766 3.556898 5.554146 41 H 6.564725 4.515231 2.593000 2.247617 3.684235 42 H 8.889760 4.508777 2.599068 5.990493 6.024971 43 H 7.370277 2.559708 4.513852 5.766514 5.393414 44 H 4.134467 2.327166 6.115735 3.364294 2.073491 45 H 3.476329 3.847664 6.734864 2.721737 2.044361 46 H 4.213430 4.631896 5.542711 2.603604 5.139556 47 H 3.505491 4.361337 6.635358 3.933103 5.937688 48 H 4.638270 3.454955 4.937334 3.339082 5.219482 6 7 8 9 10 6 N 0.000000 7 N 2.263995 0.000000 8 N 4.391608 6.356306 0.000000 9 N 9.024575 11.082183 7.618840 0.000000 10 C 1.321451 1.358194 5.668204 9.766446 0.000000 11 C 2.204097 1.321525 5.598028 11.185324 2.085268 12 C 2.428223 3.595009 3.334800 9.947058 3.464172 13 C 3.271403 4.338099 2.931610 9.930067 4.232357 14 C 4.592816 5.836885 2.467558 10.022580 5.684374 15 C 5.702020 6.829062 3.162537 10.340430 6.702342 16 C 4.689696 6.385684 1.303878 8.881251 5.947098 17 C 5.969491 7.989631 2.304744 7.759823 7.290052 18 C 5.168613 7.290098 1.376134 6.856721 6.469152 19 C 8.093476 10.214153 6.472292 1.163250 8.924091 20 C 5.525217 7.756906 2.455050 5.389964 6.739023 21 C 6.412657 8.673568 3.724033 4.830242 7.589941 22 C 7.120796 9.372961 4.867713 3.506970 8.183014 23 C 7.048010 9.240755 5.075842 2.592398 8.003875 24 C 6.248137 8.382880 4.239726 3.511728 7.197052 25 C 5.435610 7.601483 2.859152 4.834228 6.523817 26 C 3.976526 4.241264 4.390509 11.250886 4.558871 27 C 4.304914 4.252485 5.154423 11.400198 4.605085 28 C 5.375979 4.787937 6.509509 12.709057 5.426741 29 C 6.082688 5.283642 7.182699 13.807105 6.132050 30 C 5.855916 5.271184 6.658957 13.692721 6.097430 31 C 4.873831 4.772106 5.326684 12.480315 5.363167 32 H 2.099891 2.149981 6.288142 9.446828 1.081539 33 H 3.231588 2.149613 6.088452 12.136348 3.145414 34 H 3.216979 4.954144 1.869443 8.081226 4.321844 35 H 5.079910 6.093206 3.316941 10.925506 6.118347 36 H 6.834243 8.884625 3.348529 7.719930 8.144550 37 H 6.780345 9.007917 4.064902 5.635472 7.990842 38 H 7.942726 10.182067 5.828061 3.485642 8.976465 39 H 6.519438 8.523117 4.882295 3.494633 7.336053 40 H 5.055358 7.095477 2.512499 5.651208 6.110072 41 H 4.080942 4.300373 4.900714 10.584675 4.382551 42 H 7.021744 5.992112 8.259207 14.804853 6.942969 43 H 6.663644 5.972841 7.421250 14.611366 6.888096 44 H 3.259843 3.972840 4.053602 10.884743 4.124465 45 H 2.518463 4.199539 2.733883 9.127503 3.755549 46 H 5.586769 6.838799 2.967028 9.597150 6.564828 47 H 6.611535 7.833924 3.481073 10.557501 7.677851 48 H 6.034511 6.812691 4.162466 11.284360 6.884360 11 12 13 14 15 11 C 0.000000 12 C 2.516885 0.000000 13 C 3.319134 1.554288 0.000000 14 C 4.742409 2.544637 1.562334 0.000000 15 C 5.808394 3.913675 2.553330 1.533023 0.000000 16 C 5.409298 2.952846 2.504499 1.501613 2.480466 17 C 7.163044 4.738152 4.782720 3.913873 4.687536 18 C 6.601732 4.328545 4.224824 3.662140 4.347550 19 C 10.228376 8.870840 8.846532 8.891009 9.238846 20 C 7.289847 5.291668 5.222337 4.916796 5.469423 21 C 8.267802 6.317603 6.459971 6.129710 6.767770 22 C 9.130467 7.391206 7.519951 7.324434 7.878115 23 C 9.121884 7.586179 7.550984 7.516225 7.912468 24 C 8.244918 6.758431 6.527296 6.571532 6.842537 25 C 7.285707 5.569584 5.278733 5.211510 5.533724 26 C 3.190869 2.503799 1.520021 2.534010 2.999688 27 C 3.541353 3.555542 2.528863 3.633994 3.693052 28 C 4.177400 4.689228 3.803761 4.785954 4.701239 29 C 4.507310 5.049334 4.346505 5.135235 5.136318 30 C 4.231948 4.370876 3.844183 4.422703 4.658776 31 C 3.582276 3.097832 2.557014 3.114414 3.615968 32 H 3.129632 4.451018 5.157079 6.587335 7.546893 33 H 1.080656 2.850089 3.518274 4.805924 5.819247 34 H 4.333409 2.656758 1.921820 2.477775 3.060361 35 H 4.873831 2.743973 2.169766 1.093248 2.158952 36 H 8.085675 5.693886 5.842435 4.952411 5.691815 37 H 8.517226 6.466121 6.752660 6.298269 7.053486 38 H 9.965000 8.247278 8.480625 8.258271 8.863092 39 H 8.493386 7.225688 6.873761 7.047667 7.178353 40 H 6.747861 5.101815 4.571271 4.584264 4.748325 41 H 3.828793 3.796107 2.722308 3.879604 3.848844 42 H 5.332161 6.094331 5.430797 6.189186 6.107905 43 H 4.906651 5.055506 4.694390 5.095135 5.368994 44 H 2.735596 1.090555 2.194072 2.817796 4.230471 45 H 3.311329 1.091131 2.181282 2.746685 4.183751 46 H 5.976351 4.210373 2.771399 2.166234 1.092373 47 H 6.773140 4.711806 3.507628 2.172849 1.093055 48 H 5.769906 4.233372 2.815848 2.171865 1.093063 16 17 18 19 20 16 C 0.000000 17 C 2.431730 0.000000 18 C 2.227258 1.371527 0.000000 19 C 7.727085 6.610744 5.693476 0.000000 20 C 3.590370 2.535734 1.466848 4.226730 0.000000 21 C 4.716500 3.032709 2.500705 3.717090 1.403006 22 C 5.971711 4.410681 3.771916 2.451285 2.424152 23 C 6.314899 5.206053 4.264328 1.429157 2.797573 24 C 5.532560 4.942638 3.760130 2.451548 2.424618 25 C 4.148872 3.760066 2.481909 3.717734 1.402731 26 C 3.849294 6.218204 5.713770 10.197786 6.701921 27 C 4.868636 7.214812 6.514285 10.414270 7.305279 28 C 6.128973 8.516102 7.873648 11.746104 8.689918 29 C 6.576112 8.977557 8.522096 12.804342 9.491663 30 C 5.862802 8.202493 7.931750 12.637173 9.041585 31 C 4.511471 6.830746 6.572338 11.402217 7.709752 32 H 6.732895 7.890492 6.980044 8.700749 7.035693 33 H 5.680652 7.576956 7.149187 11.149564 7.988019 34 H 2.414159 4.131936 3.106468 7.015880 3.702380 35 H 2.121090 4.271661 4.331435 9.780831 5.693252 36 H 3.491314 1.081002 2.215030 6.611241 2.941629 37 H 4.823461 2.747547 2.727561 4.584748 2.162844 38 H 6.862259 5.078599 4.648564 2.672385 3.409139 39 H 6.175874 5.882096 4.631415 2.673317 3.409642 40 H 3.767238 4.026068 2.681076 4.593990 2.152560 41 H 4.890054 7.110770 6.234961 9.641842 6.836670 42 H 7.644072 10.049117 9.602126 13.819240 10.564292 43 H 6.507525 8.766241 8.636822 13.537749 9.822785 44 H 3.370014 5.098410 4.960639 9.793296 6.064908 45 H 2.552449 3.873928 3.480894 8.036992 4.408493 46 H 2.755521 4.793656 4.172184 8.532063 5.058107 47 H 2.702948 4.526280 4.423975 9.446861 5.604332 48 H 3.434536 5.722903 5.398776 10.199964 6.507960 21 22 23 24 25 21 C 0.000000 22 C 1.385965 0.000000 23 C 2.411290 1.402797 0.000000 24 C 2.792922 2.430622 1.401988 0.000000 25 C 2.418157 2.792626 2.411092 1.386735 0.000000 26 C 7.965733 8.996692 8.945025 7.843874 6.644254 27 C 8.624538 9.517289 9.264035 8.051552 6.983776 28 C 10.010807 10.901504 10.622796 9.389635 8.349097 29 C 10.777660 11.769570 11.617599 10.438211 9.314194 30 C 10.265089 11.360498 11.372568 10.285765 9.068440 31 C 8.909549 10.031693 10.106631 9.071122 7.818701 32 H 7.793484 8.213897 7.927039 7.176013 6.700161 33 H 8.996952 9.945640 9.992474 9.095122 8.053870 34 H 5.026520 5.916465 5.762908 4.654813 3.464336 35 H 6.795890 8.062322 8.383115 7.524705 6.151603 36 H 2.940312 4.261568 5.278330 5.289036 4.289116 37 H 1.085487 2.135814 3.391100 3.878167 3.405957 38 H 2.149861 1.085089 2.159144 3.412386 3.877670 39 H 3.878083 3.412679 2.158582 1.085182 2.150706 40 H 3.399555 3.877280 3.396150 2.145268 1.084693 41 H 8.171809 8.948127 8.563152 7.299671 6.335774 42 H 11.856190 12.835575 12.654056 11.454909 10.354549 43 H 11.000966 12.149316 12.244206 11.202444 9.951505 44 H 7.012256 8.164106 8.480287 7.719331 6.493020 45 H 5.329296 6.426000 6.732261 6.032586 4.851789 46 H 6.421139 7.402620 7.268359 6.103893 4.875000 47 H 6.815980 7.968108 8.104696 7.125159 5.811864 48 H 7.821724 8.916254 8.898177 7.775479 6.497812 26 27 28 29 30 26 C 0.000000 27 C 1.394705 0.000000 28 C 2.408995 1.387442 0.000000 29 C 2.827062 2.431468 1.387788 0.000000 30 C 2.444924 2.789226 2.385489 1.391892 0.000000 31 C 1.396664 2.382902 2.726969 2.397699 1.386496 32 H 5.527796 5.431495 6.220524 7.018216 7.094297 33 H 3.021311 3.473268 3.844277 3.852379 3.439653 34 H 3.193496 3.613221 4.999813 5.879541 5.632862 35 H 2.762550 4.051628 5.012748 5.063941 4.100742 36 H 7.273527 8.290919 9.588026 10.020453 9.201503 37 H 8.271159 9.072027 10.445378 11.098130 10.460575 38 H 9.973016 10.536935 11.922107 12.761518 12.308249 39 H 8.068638 8.089733 9.371851 10.513009 10.503514 40 H 5.833298 6.060406 7.403785 8.415478 8.258473 41 H 2.147186 1.082980 2.149377 3.407491 3.872116 42 H 3.911499 3.408269 2.149968 1.084641 2.165442 43 H 3.413134 3.873625 3.383678 2.165531 1.084919 44 H 2.735629 3.968436 4.897974 4.952913 4.028594 45 H 3.453381 4.464699 5.683659 6.108700 5.414640 46 H 3.326620 3.688048 4.786956 5.486977 5.248923 47 H 4.008243 4.754565 5.684335 6.001572 5.426409 48 H 2.663511 3.214843 3.972478 4.281704 3.876317 31 32 33 34 35 31 C 0.000000 32 H 6.399965 0.000000 33 H 2.991852 4.161207 0.000000 34 H 4.429008 4.948765 4.907711 0.000000 35 H 2.819148 7.097079 4.731645 3.482042 0.000000 36 H 7.831323 8.695243 8.506887 5.171576 5.218879 37 H 9.081137 8.263270 9.182114 5.556443 6.812168 38 H 10.964691 8.963888 10.785580 6.939277 8.934642 39 H 9.367816 7.222838 9.366589 4.954437 8.061685 40 H 7.066931 6.355780 7.472542 2.694412 5.605381 41 H 3.371336 5.060089 4.043457 3.177036 4.536422 42 H 3.392098 7.780551 4.614817 6.934901 6.073447 43 H 2.137718 7.905290 3.980602 6.553514 4.569845 44 H 2.798474 5.161670 2.696605 3.639873 2.571467 45 H 4.097464 4.604967 3.798092 2.549410 3.044830 46 H 4.250539 7.298805 6.145222 2.628739 3.064171 47 H 4.424641 8.520384 6.749932 3.873529 2.518882 48 H 3.068006 7.770244 5.619842 3.728344 2.482938 36 37 38 39 40 36 H 0.000000 37 H 2.326201 0.000000 38 H 4.727776 2.463313 0.000000 39 H 6.302655 4.963293 4.306671 0.000000 40 H 4.755536 4.301479 4.962342 2.478323 0.000000 41 H 8.186002 8.730596 9.988684 7.235933 5.370567 42 H 11.088633 12.182635 13.831985 11.487425 9.436295 43 H 9.717074 11.113226 13.066411 11.472011 9.181658 44 H 5.987549 7.018765 8.966442 8.242591 6.066975 45 H 4.775288 5.425192 7.239320 6.616334 4.563129 46 H 5.808085 6.864189 8.432950 6.325908 3.983262 47 H 5.423867 7.012449 8.906845 7.533636 5.133615 48 H 6.726676 8.112349 9.912482 8.031629 5.646017 41 42 43 44 45 41 H 0.000000 42 H 4.293295 0.000000 43 H 4.956585 2.523602 0.000000 44 H 4.454666 5.949006 4.510367 0.000000 45 H 4.538354 7.164291 6.068940 1.773499 0.000000 46 H 3.533295 6.450994 6.081326 4.762242 4.398885 47 H 4.928163 6.925146 6.003321 4.918612 4.839002 48 H 3.576841 5.186918 4.572477 4.421854 4.741306 46 47 48 46 H 0.000000 47 H 1.776251 0.000000 48 H 1.774014 1.773426 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2325277 0.0740414 0.0662157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.6585849006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.6041846256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.005649 0.002499 -0.003936 Rot= 1.000000 -0.000131 0.000103 -0.000110 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1276 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2432 96. Error on total polarization charges = 0.00967 SCF Done: E(RAPFD) = -1794.26173348 A.U. after 9 cycles NFock= 9 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 0.000210950 -0.000114610 -0.000008669 2 9 0.000106239 0.000206483 0.000108735 3 9 -0.000044806 0.000023655 0.000024026 4 8 0.000184983 0.000226227 -0.000536592 5 7 -0.000485813 -0.000332130 -0.000258717 6 7 0.000054242 0.000454783 -0.000411070 7 7 -0.000079933 -0.000280261 0.000309029 8 7 -0.000129666 -0.000289862 0.000249991 9 7 0.000100839 -0.000014735 -0.000164394 10 6 0.000814220 0.000040253 0.000308725 11 6 -0.000371889 0.000032367 -0.000055991 12 6 -0.000015492 0.000216141 -0.000049283 13 6 0.000293722 -0.000247450 0.000121316 14 6 -0.000019260 -0.000023341 0.000095527 15 6 -0.000050593 -0.000015627 -0.000026365 16 6 -0.000379193 0.000086991 -0.000041717 17 6 0.000038059 -0.000016557 0.000155871 18 6 -0.000100336 0.000043816 0.000059687 19 6 -0.000263730 0.000059357 0.000311260 20 6 -0.000042654 0.000018567 -0.000002734 21 6 0.000015928 -0.000026762 0.000119285 22 6 -0.000131684 0.000063539 0.000040593 23 6 0.000209579 -0.000061359 -0.000205342 24 6 -0.000067315 0.000052694 -0.000089033 25 6 0.000121470 -0.000047496 -0.000041582 26 6 0.000040868 0.000089400 0.000040622 27 6 0.000063652 0.000069931 0.000059311 28 6 0.000096049 -0.000036905 -0.000126233 29 6 -0.000037123 0.000015181 0.000016993 30 6 0.000002548 -0.000001313 0.000008206 31 6 0.000079595 0.000028541 -0.000060556 32 1 0.000069885 0.000016745 0.000042436 33 1 -0.000076986 -0.000092265 -0.000012035 34 1 -0.000115414 -0.000027042 0.000065925 35 1 0.000046992 -0.000193580 0.000054398 36 1 -0.000010182 -0.000002390 0.000021650 37 1 0.000006883 -0.000005702 0.000019698 38 1 -0.000026168 0.000006959 0.000019441 39 1 0.000022679 -0.000006321 -0.000031603 40 1 0.000028467 -0.000023824 -0.000000479 41 1 -0.000017067 0.000000717 0.000029279 42 1 0.000012753 -0.000001633 -0.000006703 43 1 -0.000008367 -0.000002694 0.000002217 44 1 -0.000099639 0.000005193 -0.000116731 45 1 -0.000092836 0.000062541 -0.000007494 46 1 0.000019753 0.000034433 0.000013522 47 1 0.000029206 0.000025858 -0.000004239 48 1 -0.000003415 -0.000016513 -0.000040180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814220 RMS 0.000156415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615365 RMS 0.000145219 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= 2.15D-07 DEPred=-2.32D-05 R=-9.28D-03 Trust test=-9.28D-03 RLast= 4.45D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00328 0.00633 0.00809 0.00867 Eigenvalues --- 0.01124 0.01204 0.01310 0.01521 0.01667 Eigenvalues --- 0.01699 0.01767 0.01801 0.01894 0.02014 Eigenvalues --- 0.02048 0.02067 0.02127 0.02134 0.02148 Eigenvalues --- 0.02168 0.02171 0.02181 0.02195 0.02201 Eigenvalues --- 0.02204 0.02217 0.02225 0.02231 0.02241 Eigenvalues --- 0.02244 0.02273 0.02288 0.02372 0.02461 Eigenvalues --- 0.02500 0.02539 0.03167 0.04467 0.04547 Eigenvalues --- 0.05029 0.05386 0.05521 0.05604 0.05628 Eigenvalues --- 0.05933 0.06831 0.08215 0.09421 0.12586 Eigenvalues --- 0.15403 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 0.16252 0.16923 Eigenvalues --- 0.18588 0.19220 0.21118 0.21815 0.21972 Eigenvalues --- 0.22424 0.22771 0.23168 0.23516 0.23582 Eigenvalues --- 0.23756 0.23997 0.24560 0.24922 0.24985 Eigenvalues --- 0.24996 0.24998 0.25000 0.25109 0.25671 Eigenvalues --- 0.26754 0.27408 0.29163 0.29950 0.30346 Eigenvalues --- 0.30617 0.33053 0.33171 0.34354 0.34446 Eigenvalues --- 0.34479 0.34578 0.34671 0.34832 0.35278 Eigenvalues --- 0.35359 0.35376 0.35390 0.35426 0.35435 Eigenvalues --- 0.35641 0.35859 0.35894 0.36002 0.36205 Eigenvalues --- 0.38694 0.40910 0.41494 0.41832 0.42320 Eigenvalues --- 0.43007 0.43453 0.44254 0.45338 0.45568 Eigenvalues --- 0.46553 0.46668 0.46856 0.46901 0.47433 Eigenvalues --- 0.47763 0.47845 0.48087 0.49702 0.52342 Eigenvalues --- 0.52593 0.53688 0.54239 0.55971 0.59229 Eigenvalues --- 0.63324 0.64158 1.25770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.84033653D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65658 0.59299 -0.11549 -0.04601 -0.02986 RFO-DIIS coefs: -0.05822 Iteration 1 RMS(Cart)= 0.01113354 RMS(Int)= 0.00002305 Iteration 2 RMS(Cart)= 0.00004168 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28054 -0.00004 -0.00009 -0.00022 -0.00031 3.28023 R2 3.24115 0.00002 -0.00015 0.00024 0.00009 3.24124 R3 2.56222 0.00002 -0.00022 0.00032 0.00010 2.56232 R4 2.54352 -0.00006 0.00037 -0.00043 -0.00006 2.54346 R5 2.65472 -0.00015 0.00044 -0.00071 -0.00028 2.65444 R6 1.84901 0.00009 0.00030 -0.00021 0.00009 1.84910 R7 2.54940 0.00028 -0.00005 0.00024 0.00019 2.54959 R8 2.54180 -0.00023 -0.00016 -0.00005 -0.00021 2.54159 R9 2.72527 -0.00014 0.00040 -0.00070 -0.00030 2.72496 R10 2.49718 0.00008 -0.00001 0.00012 0.00011 2.49729 R11 2.56661 -0.00005 0.00009 -0.00021 -0.00012 2.56650 R12 2.49732 0.00040 0.00019 0.00008 0.00027 2.49759 R13 2.46397 0.00021 0.00012 0.00002 0.00014 2.46412 R14 2.60052 0.00010 0.00007 -0.00004 0.00003 2.60055 R15 2.19822 -0.00002 0.00008 -0.00015 -0.00006 2.19816 R16 2.04381 0.00008 -0.00001 0.00012 0.00011 2.04392 R17 2.04214 0.00002 -0.00005 0.00011 0.00006 2.04220 R18 2.93718 -0.00006 0.00008 -0.00040 -0.00032 2.93686 R19 2.06085 0.00011 -0.00001 0.00014 0.00013 2.06098 R20 2.06194 -0.00001 -0.00012 0.00021 0.00009 2.06203 R21 2.95238 0.00061 0.00058 -0.00031 0.00027 2.95265 R22 2.87242 0.00006 -0.00009 0.00019 0.00010 2.87252 R23 2.89699 0.00000 0.00005 -0.00007 -0.00002 2.89698 R24 2.83764 0.00051 0.00023 0.00016 0.00039 2.83803 R25 2.06594 -0.00016 -0.00022 0.00020 -0.00002 2.06592 R26 2.06429 -0.00000 0.00002 -0.00003 -0.00001 2.06428 R27 2.06557 -0.00004 -0.00005 0.00005 0.00001 2.06558 R28 2.06559 0.00003 -0.00001 0.00003 0.00002 2.06561 R29 2.59181 -0.00013 -0.00002 -0.00005 -0.00007 2.59174 R30 2.04280 0.00002 0.00002 -0.00000 0.00002 2.04281 R31 2.77194 -0.00004 0.00002 -0.00009 -0.00006 2.77188 R32 2.70072 -0.00004 -0.00014 0.00022 0.00008 2.70080 R33 2.65130 0.00008 0.00014 -0.00019 -0.00005 2.65125 R34 2.65078 0.00011 0.00015 -0.00021 -0.00006 2.65072 R35 2.61909 -0.00011 0.00002 -0.00009 -0.00007 2.61902 R36 2.05127 -0.00000 -0.00005 0.00008 0.00003 2.05130 R37 2.65090 0.00012 0.00010 -0.00012 -0.00002 2.65089 R38 2.05052 0.00002 -0.00002 0.00005 0.00003 2.05055 R39 2.64937 0.00007 0.00010 -0.00013 -0.00003 2.64935 R40 2.62055 -0.00010 0.00000 -0.00005 -0.00005 2.62050 R41 2.05070 0.00003 -0.00001 0.00004 0.00003 2.05072 R42 2.04977 0.00000 -0.00001 0.00002 0.00001 2.04978 R43 2.63561 0.00004 0.00003 -0.00004 -0.00001 2.63560 R44 2.63931 -0.00002 0.00003 -0.00003 0.00000 2.63931 R45 2.62189 0.00009 -0.00006 0.00013 0.00007 2.62196 R46 2.04654 -0.00000 0.00003 -0.00006 -0.00003 2.04650 R47 2.62254 0.00002 -0.00001 -0.00004 -0.00005 2.62248 R48 2.63030 0.00000 -0.00002 0.00008 0.00006 2.63035 R49 2.04967 0.00001 0.00001 -0.00003 -0.00002 2.04966 R50 2.62010 -0.00001 0.00005 -0.00010 -0.00005 2.62005 R51 2.05020 0.00000 -0.00002 0.00004 0.00002 2.05022 A1 1.56374 0.00027 0.00011 0.00026 0.00036 1.56410 A2 1.85185 -0.00017 -0.00004 -0.00055 -0.00059 1.85127 A3 1.91622 -0.00026 0.00025 -0.00078 -0.00053 1.91569 A4 2.10956 0.00042 -0.00003 0.00117 0.00114 2.11070 A5 2.25288 -0.00015 -0.00022 -0.00025 -0.00047 2.25241 A6 1.78474 0.00055 -0.00033 0.00143 0.00110 1.78584 A7 1.78333 0.00041 -0.00032 0.00122 0.00090 1.78423 A8 1.96154 0.00017 0.00001 0.00025 0.00027 1.96181 A9 2.01259 -0.00062 0.00037 -0.00165 -0.00128 2.01130 A10 2.12060 0.00031 -0.00022 0.00089 0.00067 2.12127 A11 2.14997 0.00030 -0.00014 0.00076 0.00062 2.15059 A12 1.92784 -0.00008 0.00003 -0.00021 -0.00017 1.92766 A13 2.14413 -0.00007 -0.00001 -0.00008 -0.00009 2.14404 A14 2.21117 0.00015 -0.00003 0.00030 0.00028 2.21145 A15 1.94282 -0.00020 0.00016 -0.00053 -0.00037 1.94245 A16 1.90449 0.00005 -0.00019 -0.00047 -0.00067 1.90383 A17 1.86382 0.00014 0.00013 0.00080 0.00093 1.86476 A18 1.93540 -0.00007 0.00008 -0.00072 -0.00064 1.93476 A19 1.91720 0.00013 -0.00003 0.00063 0.00060 1.91780 A20 1.89824 -0.00004 -0.00016 0.00037 0.00020 1.89844 A21 1.91609 0.00034 0.00013 0.00060 0.00073 1.91682 A22 1.92996 -0.00003 0.00050 -0.00013 0.00037 1.93033 A23 1.87335 -0.00021 -0.00050 0.00018 -0.00031 1.87304 A24 1.91055 -0.00009 -0.00005 -0.00000 -0.00005 1.91049 A25 1.90339 -0.00041 -0.00060 -0.00041 -0.00101 1.90238 A26 1.93006 0.00039 0.00049 -0.00023 0.00026 1.93031 A27 1.93995 -0.00023 0.00024 -0.00032 -0.00009 1.93987 A28 1.91352 0.00053 0.00071 0.00059 0.00130 1.91482 A29 1.88994 -0.00007 -0.00000 -0.00050 -0.00050 1.88944 A30 1.91364 -0.00013 0.00013 -0.00037 -0.00024 1.91340 A31 1.91013 0.00010 -0.00035 0.00013 -0.00022 1.90991 A32 1.89599 -0.00021 -0.00075 0.00049 -0.00026 1.89573 A33 1.92101 -0.00006 0.00031 -0.00062 -0.00031 1.92070 A34 1.92944 -0.00001 -0.00024 0.00036 0.00012 1.92956 A35 1.92807 0.00005 0.00003 0.00012 0.00015 1.92822 A36 1.89778 0.00003 -0.00008 0.00011 0.00004 1.89782 A37 1.89426 0.00000 0.00014 -0.00021 -0.00007 1.89419 A38 1.89248 -0.00001 -0.00015 0.00024 0.00009 1.89257 A39 1.98222 -0.00034 -0.00009 -0.00028 -0.00038 1.98183 A40 2.15385 -0.00010 -0.00019 0.00061 0.00041 2.15427 A41 2.14711 0.00044 0.00030 -0.00033 -0.00004 2.14708 A42 1.92702 -0.00015 -0.00001 -0.00024 -0.00025 1.92677 A43 2.10846 0.00007 -0.00010 0.00016 0.00007 2.10853 A44 2.24741 0.00007 0.00013 0.00002 0.00015 2.24755 A45 1.99016 0.00005 -0.00003 0.00004 0.00001 1.99017 A46 2.08393 -0.00003 0.00001 -0.00000 0.00001 2.08394 A47 2.20904 -0.00001 0.00001 -0.00002 -0.00001 2.20902 A48 2.11570 -0.00002 -0.00006 0.00002 -0.00003 2.11566 A49 2.08963 -0.00003 -0.00002 0.00004 0.00002 2.08965 A50 2.07786 0.00005 0.00008 -0.00006 0.00002 2.07787 A51 2.10711 -0.00002 -0.00004 0.00006 0.00001 2.10712 A52 2.09752 0.00003 0.00015 -0.00017 -0.00002 2.09750 A53 2.07838 -0.00001 -0.00010 0.00011 0.00001 2.07838 A54 2.08887 -0.00003 -0.00013 0.00017 0.00003 2.08890 A55 2.10197 -0.00001 -0.00015 0.00019 0.00004 2.10202 A56 2.09230 0.00004 0.00028 -0.00036 -0.00008 2.09223 A57 2.09257 -0.00011 -0.00014 0.00009 -0.00005 2.09252 A58 2.09392 0.00005 -0.00013 0.00029 0.00015 2.09407 A59 2.09669 0.00005 0.00027 -0.00037 -0.00010 2.09659 A60 2.08863 -0.00002 -0.00021 0.00032 0.00011 2.08874 A61 2.09245 0.00003 0.00028 -0.00038 -0.00010 2.09235 A62 2.10209 -0.00001 -0.00007 0.00006 -0.00001 2.10208 A63 2.10717 -0.00003 0.00004 -0.00011 -0.00007 2.10710 A64 2.08221 0.00005 0.00015 -0.00008 0.00007 2.08228 A65 2.09378 -0.00002 -0.00019 0.00019 0.00000 2.09378 A66 2.09971 -0.00003 -0.00017 0.00021 0.00004 2.09976 A67 2.13687 0.00006 0.00019 -0.00026 -0.00007 2.13680 A68 2.04598 -0.00003 -0.00007 0.00006 -0.00001 2.04597 A69 2.09379 0.00002 0.00000 -0.00001 -0.00001 2.09379 A70 2.08750 -0.00004 0.00013 -0.00026 -0.00013 2.08737 A71 2.10187 0.00003 -0.00013 0.00027 0.00014 2.10201 A72 2.07075 0.00003 -0.00015 0.00019 0.00004 2.07079 A73 2.07688 0.00001 0.00005 -0.00011 -0.00006 2.07681 A74 2.13556 -0.00004 0.00010 -0.00008 0.00002 2.13558 A75 2.06346 0.00001 -0.00008 0.00004 -0.00004 2.06342 A76 2.10005 -0.00002 0.00020 -0.00022 -0.00002 2.10002 A77 2.11968 0.00001 -0.00012 0.00018 0.00006 2.11974 A78 2.08228 0.00001 0.00002 0.00001 0.00003 2.08231 A79 2.11944 0.00000 -0.00013 0.00018 0.00005 2.11949 A80 2.08146 -0.00001 0.00011 -0.00019 -0.00008 2.08139 A81 2.08356 -0.00003 -0.00000 -0.00007 -0.00007 2.08349 A82 2.05428 0.00000 -0.00005 0.00010 0.00006 2.05434 A83 2.14530 0.00003 0.00003 -0.00002 0.00001 2.14531 A84 3.13643 0.00042 0.00346 0.00408 0.00754 3.14397 A85 3.14277 -0.00003 -0.00100 0.00122 0.00022 3.14299 D1 -0.00025 0.00007 -0.00117 0.00390 0.00273 0.00248 D2 3.13808 0.00004 -0.00148 0.00302 0.00154 3.13962 D3 0.00820 -0.00005 0.00135 -0.00384 -0.00249 0.00571 D4 -3.10938 -0.00002 0.00030 -0.00135 -0.00105 -3.11043 D5 1.27008 0.00019 0.00337 -0.00141 0.00196 1.27204 D6 -0.83979 0.00010 0.00302 -0.00171 0.00131 -0.83848 D7 -2.94648 -0.00023 0.00244 -0.00146 0.00097 -2.94551 D8 0.00964 -0.00002 0.00019 -0.00080 -0.00061 0.00903 D9 3.05805 -0.00001 0.00008 0.00063 0.00072 3.05877 D10 -0.01139 0.00002 -0.00030 0.00098 0.00067 -0.01072 D11 3.13950 -0.00001 0.00059 -0.00111 -0.00052 3.13898 D12 -3.04991 -0.00003 -0.00021 -0.00071 -0.00091 -3.05082 D13 0.10098 -0.00005 0.00068 -0.00279 -0.00211 0.09888 D14 -1.56432 -0.00010 0.00034 -0.00036 -0.00002 -1.56434 D15 2.57719 0.00008 0.00026 0.00123 0.00149 2.57867 D16 0.52823 0.00002 0.00048 0.00060 0.00108 0.52931 D17 1.46424 -0.00009 0.00025 0.00138 0.00163 1.46586 D18 -0.67744 0.00009 0.00017 0.00296 0.00313 -0.67431 D19 -2.72640 0.00003 0.00039 0.00234 0.00273 -2.72367 D20 -0.00515 0.00002 -0.00003 0.00041 0.00039 -0.00477 D21 3.12909 -0.00000 -0.00003 0.00007 0.00004 3.12913 D22 -0.00134 -0.00001 -0.00014 0.00013 -0.00001 -0.00134 D23 -3.13544 0.00001 -0.00014 0.00049 0.00035 -3.13510 D24 0.00753 -0.00000 0.00026 -0.00065 -0.00039 0.00714 D25 3.13938 0.00002 -0.00068 0.00153 0.00086 3.14024 D26 -0.00785 -0.00007 0.00064 -0.00281 -0.00217 -0.01003 D27 3.13698 -0.00004 0.00096 -0.00194 -0.00099 3.13600 D28 0.01455 0.00003 0.00044 -0.00025 0.00019 0.01474 D29 -3.13825 0.00003 0.00005 0.00057 0.00063 -3.13762 D30 0.92916 -0.00002 0.00142 0.00578 0.00719 0.93635 D31 3.05071 0.00010 0.00209 0.00599 0.00808 3.05879 D32 -1.11880 0.00027 0.00229 0.00545 0.00774 -1.11106 D33 3.05296 -0.00014 0.00135 0.00430 0.00565 3.05861 D34 -1.10868 -0.00002 0.00202 0.00452 0.00654 -1.10214 D35 1.00501 0.00015 0.00222 0.00398 0.00619 1.01120 D36 -1.13148 -0.00015 0.00117 0.00471 0.00588 -1.12560 D37 0.99007 -0.00002 0.00185 0.00492 0.00677 0.99684 D38 3.10375 0.00015 0.00204 0.00438 0.00643 3.11018 D39 -1.04202 0.00013 0.00187 0.00095 0.00281 -1.03921 D40 1.07651 0.00018 0.00266 0.00066 0.00332 1.07983 D41 -3.14073 0.00019 0.00216 0.00130 0.00346 -3.13727 D42 3.12800 -0.00022 0.00141 0.00029 0.00170 3.12970 D43 -1.03666 -0.00017 0.00221 0.00000 0.00221 -1.03445 D44 1.02929 -0.00016 0.00171 0.00064 0.00235 1.03164 D45 1.03054 0.00011 0.00188 0.00094 0.00282 1.03336 D46 -3.13412 0.00016 0.00268 0.00066 0.00334 -3.13078 D47 -1.06817 0.00017 0.00218 0.00129 0.00347 -1.06470 D48 -0.04301 0.00013 0.00762 -0.00039 0.00723 -0.03578 D49 3.13758 0.00022 0.00909 -0.00078 0.00831 -3.13730 D50 2.03181 0.00020 0.00717 0.00020 0.00737 2.03919 D51 -1.07079 0.00029 0.00864 -0.00019 0.00845 -1.06233 D52 -2.14964 0.00006 0.00703 -0.00021 0.00682 -2.14281 D53 1.03095 0.00015 0.00850 -0.00059 0.00790 1.03885 D54 1.00466 0.00020 0.00109 -0.00129 -0.00021 1.00446 D55 3.10149 0.00019 0.00103 -0.00133 -0.00029 3.10120 D56 -1.08691 0.00020 0.00071 -0.00071 -0.00001 -1.08692 D57 -1.11379 -0.00024 -0.00005 -0.00157 -0.00162 -1.11541 D58 0.98304 -0.00024 -0.00010 -0.00160 -0.00170 0.98133 D59 3.07781 -0.00023 -0.00043 -0.00099 -0.00142 3.07639 D60 3.09138 0.00003 0.00100 -0.00203 -0.00102 3.09035 D61 -1.09498 0.00002 0.00095 -0.00206 -0.00111 -1.09609 D62 0.99980 0.00003 0.00062 -0.00145 -0.00083 0.99898 D63 2.35241 0.00000 0.00117 -0.00544 -0.00427 2.34813 D64 -0.79275 -0.00003 0.00082 -0.00640 -0.00558 -0.79833 D65 -1.79649 -0.00002 0.00201 -0.00570 -0.00370 -1.80018 D66 1.34154 -0.00005 0.00166 -0.00666 -0.00500 1.33654 D67 0.29021 -0.00010 0.00121 -0.00547 -0.00426 0.28595 D68 -2.85494 -0.00013 0.00086 -0.00643 -0.00557 -2.86051 D69 -0.01444 0.00002 -0.00131 0.00317 0.00186 -0.01257 D70 3.13931 0.00003 -0.00088 0.00228 0.00139 3.14070 D71 3.10071 -0.00001 -0.00015 0.00042 0.00027 3.10098 D72 -0.02873 -0.00000 0.00027 -0.00047 -0.00020 -0.02893 D73 2.85147 -0.00000 0.00030 -0.00058 -0.00028 2.85119 D74 -0.28800 -0.00000 0.00041 -0.00078 -0.00037 -0.28837 D75 -0.30286 -0.00001 -0.00014 0.00035 0.00021 -0.30265 D76 2.84085 -0.00001 -0.00003 0.00016 0.00013 2.84097 D77 3.13278 -0.00000 0.00025 -0.00036 -0.00012 3.13267 D78 -0.02901 -0.00000 0.00046 -0.00068 -0.00022 -0.02923 D79 -0.01091 -0.00000 0.00014 -0.00017 -0.00003 -0.01094 D80 3.11048 -0.00000 0.00035 -0.00048 -0.00013 3.11034 D81 -3.13614 0.00000 -0.00024 0.00035 0.00011 -3.13603 D82 -0.00309 -0.00000 -0.00033 0.00036 0.00003 -0.00307 D83 0.00753 0.00000 -0.00014 0.00016 0.00003 0.00755 D84 3.14057 -0.00001 -0.00023 0.00017 -0.00006 3.14051 D85 0.00684 -0.00000 -0.00002 0.00001 -0.00001 0.00683 D86 3.13814 0.00000 0.00005 -0.00004 0.00001 3.13815 D87 -3.11477 -0.00000 -0.00023 0.00032 0.00009 -3.11467 D88 0.01654 0.00000 -0.00016 0.00027 0.00011 0.01664 D89 3.13840 0.00001 -0.00011 0.00023 0.00012 3.13852 D90 0.00071 0.00000 -0.00011 0.00016 0.00005 0.00076 D91 0.00704 0.00000 -0.00017 0.00027 0.00010 0.00715 D92 -3.13065 -0.00000 -0.00017 0.00021 0.00004 -3.13061 D93 3.14145 -0.00001 0.00011 -0.00023 -0.00012 3.14133 D94 0.00342 -0.00000 0.00019 -0.00026 -0.00008 0.00335 D95 -0.00404 -0.00000 0.00011 -0.00017 -0.00006 -0.00410 D96 3.14111 0.00000 0.00019 -0.00020 -0.00001 3.14110 D97 -0.00014 0.00000 0.00001 0.00000 0.00002 -0.00012 D98 -3.13313 0.00001 0.00011 -0.00000 0.00010 -3.13302 D99 3.13787 -0.00000 -0.00007 0.00003 -0.00003 3.13784 D100 0.00488 0.00000 0.00002 0.00003 0.00005 0.00494 D101 -3.10248 -0.00001 0.00049 -0.00084 -0.00035 -3.10283 D102 0.03186 0.00004 0.00123 -0.00106 0.00018 0.03204 D103 0.00210 -0.00009 -0.00089 -0.00048 -0.00137 0.00073 D104 3.13644 -0.00005 -0.00015 -0.00070 -0.00085 3.13559 D105 -0.03021 0.00012 0.00122 -0.00026 0.00096 -0.02926 D106 3.10139 -0.00001 -0.00066 0.00087 0.00022 3.10161 D107 -3.13394 0.00021 0.00264 -0.00064 0.00200 -3.13194 D108 -0.00234 0.00007 0.00077 0.00050 0.00126 -0.00108 D109 3.13908 0.00003 0.00027 0.00022 0.00049 3.13958 D110 -0.00041 0.00005 0.00036 0.00027 0.00063 0.00022 D111 0.00481 -0.00001 -0.00048 0.00044 -0.00003 0.00477 D112 -3.13469 0.00000 -0.00039 0.00049 0.00010 -3.13459 D113 -3.14065 0.00003 0.00044 0.00001 0.00045 -3.14020 D114 0.00056 -0.00001 -0.00006 0.00006 0.00001 0.00057 D115 -0.00117 0.00002 0.00035 -0.00003 0.00031 -0.00085 D116 3.14005 -0.00002 -0.00015 0.00002 -0.00013 3.13992 D117 0.00096 -0.00004 -0.00049 0.00003 -0.00045 0.00051 D118 -3.14133 -0.00006 -0.00094 0.00033 -0.00061 3.14125 D119 -3.14025 -0.00000 0.00001 -0.00002 -0.00001 -3.14025 D120 0.00065 -0.00002 -0.00044 0.00028 -0.00016 0.00049 D121 3.13257 -0.00014 -0.00192 0.00084 -0.00108 3.13149 D122 0.00081 -0.00001 -0.00007 -0.00028 -0.00035 0.00046 D123 -0.00834 -0.00011 -0.00148 0.00055 -0.00093 -0.00926 D124 -3.14010 0.00002 0.00037 -0.00057 -0.00020 -3.14030 Item Value Threshold Converged? Maximum Force 0.000615 0.000002 NO RMS Force 0.000145 0.000001 NO Maximum Displacement 0.052455 0.000006 NO RMS Displacement 0.011138 0.000004 NO Predicted change in Energy=-1.410650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999997 7.968995 6.698476 2 9 0 -2.019835 10.797942 2.826071 3 9 0 2.455276 9.484553 0.048044 4 8 0 1.047087 8.392890 4.499288 5 7 0 1.087031 11.150940 5.101010 6 7 0 2.102300 10.864788 5.942225 7 7 0 2.721052 12.463560 4.464874 8 7 0 -0.528933 7.363981 6.475007 9 7 0 3.821079 4.283216 11.916916 10 6 0 3.054666 11.678926 5.522028 11 6 0 1.474173 12.096101 4.225975 12 6 0 -0.144265 10.401642 5.143316 13 6 0 -0.086351 9.167134 4.201022 14 6 0 -1.389513 8.321782 4.369782 15 6 0 -1.380333 7.100481 3.443247 16 6 0 -1.520060 7.871639 5.796593 17 6 0 -2.204373 7.285753 8.055693 18 6 0 -0.888796 7.033407 7.761477 19 6 0 3.020357 4.752988 11.216039 20 6 0 0.112582 6.453500 8.662861 21 6 0 -0.090748 6.420181 10.050631 22 6 0 0.857553 5.860281 10.892077 23 6 0 2.037774 5.328043 10.352062 24 6 0 2.256709 5.363511 8.967743 25 6 0 1.298946 5.922676 8.135283 26 6 0 0.058045 9.646482 2.765754 27 6 0 1.198069 9.327274 2.028437 28 6 0 1.343472 9.807011 0.734677 29 6 0 0.386220 10.607415 0.127311 30 6 0 -0.756519 10.932435 0.852541 31 6 0 -0.899695 10.451533 2.145031 32 1 0 4.023560 11.711442 6.001656 33 1 0 0.823777 12.481708 3.453849 34 1 0 0.854833 7.947384 5.349008 35 1 0 -2.244381 8.957679 4.124819 36 1 0 -2.743139 7.088282 8.971837 37 1 0 -0.988919 6.851858 10.481049 38 1 0 0.696849 5.839903 11.965022 39 1 0 3.171338 4.951040 8.554255 40 1 0 1.459933 5.945392 7.062838 41 1 0 1.968026 8.709957 2.474413 42 1 0 0.534576 10.965601 -0.885665 43 1 0 -1.537700 11.554749 0.428802 44 1 0 -0.971119 11.058915 4.871721 45 1 0 -0.280060 10.074621 6.175446 46 1 0 -0.500943 6.484455 3.644385 47 1 0 -2.276593 6.494320 3.598369 48 1 0 -1.352365 7.414649 2.396666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.894812 0.000000 3 F 8.734138 5.428540 0.000000 4 O 4.625473 4.241455 4.794612 0.000000 5 N 5.420376 3.866856 5.493761 2.823208 0.000000 6 N 5.915316 5.167870 6.063910 3.050544 1.349183 7 N 7.610551 5.285448 5.334183 4.401556 2.190357 8 N 2.553847 5.227773 7.396498 2.728728 4.340537 9 N 9.345809 12.617504 13.030328 8.922200 10.054712 10 C 7.197677 5.813336 5.927820 3.984269 2.080291 11 C 6.569966 3.981588 5.023730 3.737763 1.344951 12 C 4.060972 3.007398 5.793140 2.422638 1.441988 13 C 4.020218 2.878956 4.879329 1.404670 2.474326 14 C 2.853232 2.985250 5.900158 2.441075 3.830418 15 C 3.738201 3.802774 5.650053 2.945830 5.024170 16 C 1.735823 4.199646 7.172908 2.923175 4.246714 17 C 1.715189 6.302260 9.522054 4.944266 5.873940 18 C 2.542138 6.309454 8.757168 4.029605 5.285458 19 C 8.185092 11.503763 12.142123 7.890337 9.058980 20 C 3.980412 7.582183 9.428180 4.687203 5.975139 21 C 4.701010 8.664897 10.766818 6.000305 6.947374 22 C 6.075660 9.885358 11.544744 6.878792 7.847305 23 C 6.760359 10.150100 11.118619 6.680547 7.898329 24 C 6.290554 9.248893 9.827688 5.532397 7.057911 25 C 4.973202 7.935380 8.912211 4.402936 6.048674 26 C 5.256604 2.376360 3.627518 2.356870 2.962368 27 C 6.424791 3.626843 2.351014 2.645935 3.574744 28 C 7.603350 4.082611 1.345939 4.032354 4.575672 29 C 7.849073 3.620595 2.355440 4.945205 5.052152 30 C 6.927491 2.347099 3.613753 4.795941 4.636368 31 C 5.595367 1.355923 4.072866 3.683816 3.629610 32 H 7.988856 6.887775 6.547064 4.704178 3.122263 33 H 6.746364 3.363823 4.821228 4.226257 2.133866 34 H 4.084267 4.770179 5.746698 0.978500 3.221520 35 H 2.858700 2.263566 6.243754 3.360502 4.106294 36 H 2.451490 7.214928 10.601874 6.005956 6.794020 37 H 4.427221 8.673700 11.297839 6.503966 7.192809 38 H 6.777625 10.746299 12.585305 7.897948 8.687578 39 H 7.115991 9.692607 9.665460 5.727262 7.396485 40 H 4.911079 7.321627 7.919830 3.568259 5.575442 41 H 6.563001 4.515128 2.593199 2.246949 3.692365 42 H 8.887748 4.508892 2.598924 5.989928 6.014968 43 H 7.369176 2.559709 4.513817 5.766050 5.374179 44 H 4.123226 2.313568 6.122635 3.364455 2.072927 45 H 3.479264 3.842958 6.736119 2.720118 2.044948 46 H 4.216231 4.645734 5.538366 2.601803 5.139991 47 H 3.508367 4.379900 6.628491 3.932311 5.937677 48 H 4.639780 3.475137 4.929367 3.336967 5.217663 6 7 8 9 10 6 N 0.000000 7 N 2.263071 0.000000 8 N 4.411676 6.372498 0.000000 9 N 9.053631 11.120298 7.617617 0.000000 10 C 1.321509 1.358133 5.689384 9.807064 0.000000 11 C 2.203676 1.321667 5.609236 11.211588 2.086084 12 C 2.428953 3.594695 3.338974 9.951922 3.465262 13 C 3.271697 4.337920 2.935685 9.932557 4.233219 14 C 4.596978 5.836104 2.467783 10.020954 5.687601 15 C 5.704702 6.828447 3.160045 10.334154 6.704678 16 C 4.701238 6.391106 1.303954 8.880479 5.958098 17 C 5.985288 7.997717 2.304732 7.760821 7.305951 18 C 5.189973 7.306515 1.376149 6.856686 6.492062 19 C 8.124657 10.252840 6.472413 1.163216 8.966134 20 C 5.551604 7.781262 2.455040 5.389987 6.769473 21 C 6.437623 8.696513 3.723956 4.832394 7.619467 22 C 7.148113 9.401322 4.867644 3.509974 8.217138 23 C 7.078586 9.275854 5.075883 2.592414 8.043445 24 C 6.280259 8.420341 4.239742 3.508833 7.238381 25 C 5.466200 7.633967 2.859199 4.832156 6.560950 26 C 3.969031 4.232557 4.394645 11.254724 4.550561 27 C 4.301083 4.253468 5.158395 11.406345 4.602434 28 C 5.367799 4.782191 6.513500 12.715868 5.417655 29 C 6.068311 5.264139 7.186836 13.812623 6.113241 30 C 5.838005 5.242784 6.663166 13.696237 6.073425 31 C 4.858131 4.747603 5.330960 12.482932 5.342993 32 H 2.100380 2.150327 6.312659 9.497887 1.081598 33 H 3.231264 2.149919 6.094944 12.158232 3.146219 34 H 3.227898 4.965915 1.876976 8.084687 4.335159 35 H 5.082682 6.087886 3.317533 10.925072 6.118601 36 H 6.849732 8.891778 3.348564 7.722101 8.160253 37 H 6.801483 9.024935 4.064755 5.638769 8.015176 38 H 7.968616 10.208939 5.828003 3.490903 9.009198 39 H 6.552706 8.565264 4.882372 3.489361 7.380546 40 H 5.086144 7.129260 2.512673 5.648001 6.147412 41 H 4.084978 4.314918 4.904203 10.592011 4.391301 42 H 7.006283 5.970999 8.263305 14.810856 6.922299 43 H 6.642550 5.937405 7.425412 14.613982 6.859023 44 H 3.260302 3.971231 4.051987 10.886232 4.124835 45 H 2.520792 4.199971 2.738474 9.128208 3.757811 46 H 5.589656 6.841356 2.964249 9.589582 6.568899 47 H 6.615841 7.833205 3.476446 10.548403 7.681336 48 H 6.034000 6.808944 4.160947 11.278544 6.882868 11 12 13 14 15 11 C 0.000000 12 C 2.516356 0.000000 13 C 3.318840 1.554117 0.000000 14 C 4.739922 2.544565 1.562476 0.000000 15 C 5.806642 3.913536 2.553364 1.533013 0.000000 16 C 5.410947 2.953048 2.505929 1.501819 2.480413 17 C 7.165046 4.736533 4.783734 3.914498 4.689140 18 C 6.611677 4.330601 4.227713 3.662543 4.346633 19 C 10.255388 8.876941 8.851372 8.891258 9.235426 20 C 7.306082 5.295375 5.226031 4.917041 5.467335 21 C 8.282008 6.319544 6.462484 6.129838 6.766340 22 C 9.148911 7.394311 7.523061 7.324522 7.875995 23 C 9.146212 7.591688 7.555516 7.516411 7.909281 24 C 8.271910 6.765625 6.532925 6.571723 6.838509 25 C 7.309211 5.576366 5.284313 5.211767 5.530006 26 C 3.184069 2.502797 1.520071 2.534395 3.001674 27 C 3.545676 3.557893 2.528933 3.631596 3.688963 28 C 4.176863 4.690741 3.803864 4.784256 4.699018 29 C 4.494316 5.048175 4.346591 5.135748 5.139526 30 C 4.208345 4.366617 3.844182 4.425740 4.667416 31 C 3.559520 3.092390 2.557011 3.118538 3.625731 32 H 3.130555 4.452313 5.158212 6.591977 7.550396 33 H 1.080688 2.849225 3.517527 4.800268 5.815137 34 H 4.342423 2.657797 1.921325 2.477124 3.056982 35 H 4.866987 2.744604 2.169510 1.093239 2.158774 36 H 8.086234 5.691228 5.843016 4.953053 5.694094 37 H 8.526128 6.465741 6.753805 6.298312 7.053062 38 H 9.981837 8.249400 8.483134 8.258347 8.861399 39 H 8.524451 7.234417 6.880307 7.047913 7.173577 40 H 6.773419 5.110398 4.578275 4.584661 4.743709 41 H 3.844195 3.800870 2.722252 3.875071 3.839343 42 H 5.318810 6.093233 5.430877 6.189639 6.111097 43 H 4.876778 5.049551 4.694333 5.099545 5.380719 44 H 2.733532 1.090624 2.193510 2.814053 4.228143 45 H 3.311216 1.091180 2.181606 2.750228 4.185812 46 H 5.977450 4.209319 2.771011 2.165994 1.092370 47 H 6.770678 4.711777 3.507747 2.172926 1.093058 48 H 5.766427 4.233878 2.815972 2.171971 1.093076 16 17 18 19 20 16 C 0.000000 17 C 2.432094 0.000000 18 C 2.227532 1.371490 0.000000 19 C 7.727339 6.610634 5.693486 0.000000 20 C 3.590561 2.535661 1.466814 4.226773 0.000000 21 C 4.716620 3.032557 2.500630 3.717080 1.402982 22 C 5.971813 4.410491 3.771818 2.451280 2.424106 23 C 6.315090 5.205934 4.264295 1.429200 2.797574 24 C 5.532711 4.942479 3.760031 2.451679 2.424523 25 C 4.149063 3.759994 2.481868 3.717860 1.402702 26 C 3.850515 6.218925 5.716810 10.204356 6.706264 27 C 4.868891 7.216109 6.518020 10.423860 7.311118 28 C 6.129313 8.517114 7.877298 11.756447 8.695817 29 C 6.577168 8.977966 8.525239 12.812997 9.496605 30 C 5.864735 8.202437 7.934313 12.643277 9.045292 31 C 4.513825 6.830833 6.574814 11.407165 7.713046 32 H 6.746692 7.911570 7.008012 8.753074 7.072745 33 H 5.677566 7.572623 7.153500 11.171825 7.998681 34 H 2.417889 4.137951 3.113776 7.022515 3.710020 35 H 2.121074 4.271852 4.331942 9.781733 5.693858 36 H 3.491668 1.081010 2.215078 6.611197 2.941693 37 H 4.823504 2.747352 2.727464 4.584731 2.162823 38 H 6.862372 5.078427 4.648495 2.672274 3.409125 39 H 6.176068 5.881982 4.631354 2.673409 3.409570 40 H 3.767514 4.026098 2.681119 4.594108 2.152580 41 H 4.889418 7.112521 6.239014 9.653032 6.843330 42 H 7.645045 10.049429 9.605270 13.828482 10.569366 43 H 6.509899 8.765743 8.638966 13.542685 9.825777 44 H 3.363845 5.088748 4.956026 9.795253 6.062756 45 H 2.556220 3.875061 3.483538 8.038663 4.410660 46 H 2.755881 4.796185 4.171597 8.528040 5.055934 47 H 2.702136 4.527618 4.421319 9.440276 5.599902 48 H 3.434599 5.724258 5.398282 10.197376 6.506542 21 22 23 24 25 21 C 0.000000 22 C 1.385927 0.000000 23 C 2.411272 1.402789 0.000000 24 C 2.792804 2.430531 1.401973 0.000000 25 C 2.418123 2.792603 2.411133 1.386710 0.000000 26 C 7.968725 9.000647 8.950995 7.851282 6.651195 27 C 8.629475 9.523660 9.272631 8.061396 6.992498 28 C 10.015718 10.908050 10.631900 9.400110 8.358170 29 C 10.781128 11.774448 11.625186 10.447512 9.322418 30 C 10.266867 11.363285 11.377969 10.293152 9.075294 31 C 8.910932 10.033859 10.111095 9.077459 7.824812 32 H 7.830656 8.256870 7.976037 7.226041 6.744308 33 H 9.005332 9.958497 10.011696 9.117294 8.072330 34 H 5.033064 5.922974 5.769822 4.662285 3.472752 35 H 6.796491 8.062980 8.383894 7.525409 6.152254 36 H 2.940294 4.261489 5.278313 5.288982 4.289162 37 H 1.085503 2.135796 3.391094 3.878063 3.405925 38 H 2.149866 1.085104 2.159102 3.412300 3.877663 39 H 3.877979 3.412584 2.158520 1.085196 2.150690 40 H 3.399550 3.877264 3.396176 2.145251 1.084699 41 H 8.178062 8.956052 8.573188 7.310634 6.345238 42 H 11.859783 12.840709 12.662077 11.464677 10.363053 43 H 11.001684 12.150898 12.248550 11.209036 9.957743 44 H 7.008140 8.161772 8.481184 7.722300 6.494997 45 H 5.329900 6.426619 6.733979 6.035452 4.855189 46 H 6.419686 7.400279 7.264661 6.099122 4.870663 47 H 6.812863 7.963859 8.098539 7.117566 5.804726 48 H 7.820731 8.914696 8.895802 7.772493 6.495165 26 27 28 29 30 26 C 0.000000 27 C 1.394699 0.000000 28 C 2.409018 1.387481 0.000000 29 C 2.827097 2.431490 1.387759 0.000000 30 C 2.444908 2.789209 2.385464 1.391923 0.000000 31 C 1.396664 2.382890 2.726959 2.397722 1.386469 32 H 5.519096 5.427166 6.208929 6.996931 7.068903 33 H 3.016343 3.481717 3.849414 3.843213 3.415316 34 H 3.192962 3.612215 4.998903 5.878902 5.632513 35 H 2.760919 4.047453 5.008704 5.061794 4.101365 36 H 7.273684 8.291985 9.588675 10.020122 9.200388 37 H 8.272354 9.075090 10.448194 11.099330 10.460081 38 H 9.976203 10.542708 11.927980 12.765464 12.309890 39 H 8.077531 8.101328 9.384420 10.524488 10.512923 40 H 5.841942 6.070493 7.414262 8.425489 8.267469 41 H 2.147088 1.082963 2.149483 3.407543 3.872083 42 H 3.911524 3.408274 2.149920 1.084632 2.165499 43 H 3.413097 3.873617 3.383682 2.165596 1.084929 44 H 2.736648 3.973440 4.903033 4.955366 4.026892 45 H 3.453059 4.465543 5.684139 6.108006 5.412594 46 H 3.329096 3.685044 4.786194 5.491419 5.257780 47 H 4.009976 4.750114 5.681507 6.004696 5.435721 48 H 2.665814 3.209118 3.969023 4.285605 3.887695 31 32 33 34 35 31 C 0.000000 32 H 6.379606 0.000000 33 H 2.967318 4.162119 0.000000 34 H 4.428837 4.963357 4.914538 0.000000 35 H 2.821230 7.098789 4.720442 3.482020 0.000000 36 H 7.830391 8.716869 8.500596 5.177678 5.218908 37 H 9.080464 8.294906 9.184913 5.562144 6.812660 38 H 10.965779 9.005759 10.796747 6.945363 8.935331 39 H 9.375867 7.276337 9.393410 4.961641 8.062449 40 H 7.075166 6.398877 7.493525 2.703947 5.606048 41 H 3.371262 5.067107 4.061368 3.175534 4.530958 42 H 3.392126 7.756577 4.605823 6.934216 6.071186 43 H 2.137657 7.874570 3.948004 6.553298 4.572166 44 H 2.794432 5.162302 2.693762 3.639166 2.567927 45 H 4.095151 4.607659 3.797317 2.548748 3.051424 46 H 4.259669 7.304057 6.144773 2.623743 3.063859 47 H 4.434813 8.525613 6.744034 3.870654 2.519191 48 H 3.080729 7.769103 5.615009 3.724494 2.482569 36 37 38 39 40 36 H 0.000000 37 H 2.326135 0.000000 38 H 4.727697 2.463339 0.000000 39 H 6.302635 4.963203 4.306565 0.000000 40 H 4.755658 4.301479 4.962341 2.478300 0.000000 41 H 8.187883 8.735118 9.996237 7.248579 5.380950 42 H 11.088164 12.183847 13.836158 11.499546 9.446560 43 H 9.715239 11.111527 13.066638 11.480723 9.190273 44 H 5.976365 7.011720 8.962987 8.247858 6.071172 45 H 4.775436 5.424657 7.239224 6.619815 4.567884 46 H 5.811523 6.863897 8.431082 6.320113 3.977617 47 H 5.426289 7.011222 8.903398 7.524791 5.124987 48 H 6.728569 8.112095 9.911233 8.028024 5.642774 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.956559 2.523736 0.000000 44 H 4.461308 5.951749 4.506261 0.000000 45 H 4.540247 7.163572 6.066000 1.773725 0.000000 46 H 3.523848 6.455566 6.092842 4.759528 4.398222 47 H 4.918243 6.928318 6.016648 4.915406 4.842110 48 H 3.564950 5.190714 4.587730 4.421756 4.743888 46 47 48 46 H 0.000000 47 H 1.776274 0.000000 48 H 1.773975 1.773497 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327847 0.0738559 0.0661591 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.1263774314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0719736910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.009572 0.001954 -0.001732 Rot= 1.000000 -0.000042 -0.000093 0.000229 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1825. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3494 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3112. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3565 3371. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174665 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000101972 0.000146797 0.000097579 2 9 -0.000002817 0.000036509 0.000020685 3 9 -0.000035286 0.000017201 0.000030638 4 8 0.000027926 0.000007490 0.000012184 5 7 0.000010137 -0.000116989 0.000018931 6 7 -0.000012341 0.000057896 -0.000112155 7 7 -0.000047016 -0.000021320 0.000053803 8 7 0.000141589 -0.000022716 0.000021576 9 7 -0.000016073 0.000023065 0.000123372 10 6 0.000151234 0.000012474 0.000055957 11 6 -0.000020021 0.000099457 -0.000041275 12 6 -0.000036281 0.000166043 0.000048327 13 6 0.000125068 -0.000088975 0.000090984 14 6 -0.000127485 -0.000050468 -0.000016955 15 6 0.000004483 -0.000006722 -0.000044914 16 6 -0.000188313 -0.000111614 -0.000012368 17 6 -0.000055310 -0.000142084 0.000016894 18 6 -0.000049153 0.000137283 -0.000034991 19 6 0.000029338 -0.000040091 -0.000275340 20 6 -0.000052563 0.000030426 0.000007397 21 6 -0.000028175 0.000003540 0.000133475 22 6 -0.000121959 0.000060387 0.000033650 23 6 -0.000001400 0.000017949 0.000105688 24 6 0.000043568 -0.000008011 -0.000089662 25 6 0.000123872 -0.000059929 -0.000033642 26 6 0.000000271 0.000043535 -0.000002768 27 6 -0.000008663 0.000006739 0.000006156 28 6 0.000110758 -0.000043520 -0.000088305 29 6 -0.000069118 0.000043843 0.000050015 30 6 -0.000005901 0.000014996 -0.000016204 31 6 0.000027287 -0.000074195 -0.000069572 32 1 0.000004705 0.000000055 0.000014168 33 1 -0.000005025 -0.000028186 0.000013403 34 1 -0.000006605 0.000002321 -0.000058140 35 1 0.000007358 -0.000099726 0.000016104 36 1 -0.000022163 -0.000025319 0.000002664 37 1 0.000010778 -0.000014096 0.000012708 38 1 -0.000036221 0.000012673 0.000009894 39 1 0.000016350 -0.000002835 -0.000031583 40 1 0.000023243 -0.000002423 -0.000002683 41 1 -0.000000954 -0.000003117 0.000009135 42 1 0.000006275 0.000000733 -0.000010680 43 1 0.000003109 -0.000001581 -0.000000307 44 1 -0.000008204 -0.000048511 0.000007881 45 1 -0.000051528 0.000032352 -0.000038340 46 1 0.000002211 -0.000000536 0.000000500 47 1 0.000033840 0.000038279 -0.000002515 48 1 0.000003205 0.000000919 -0.000031371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275340 RMS 0.000063144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243257 RMS 0.000041024 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= -1.32D-05 DEPred=-1.41D-05 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 2.1213D-01 1.0143D-01 Trust test= 9.34D-01 RLast= 3.38D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00247 0.00328 0.00483 0.00775 0.00862 Eigenvalues --- 0.01138 0.01204 0.01301 0.01518 0.01662 Eigenvalues --- 0.01695 0.01800 0.01807 0.01982 0.02043 Eigenvalues --- 0.02067 0.02127 0.02132 0.02134 0.02168 Eigenvalues --- 0.02170 0.02180 0.02196 0.02201 0.02204 Eigenvalues --- 0.02217 0.02221 0.02229 0.02238 0.02244 Eigenvalues --- 0.02252 0.02288 0.02369 0.02430 0.02487 Eigenvalues --- 0.02539 0.02757 0.03453 0.04529 0.04794 Eigenvalues --- 0.05052 0.05441 0.05548 0.05607 0.05638 Eigenvalues --- 0.05929 0.06821 0.08241 0.09405 0.12563 Eigenvalues --- 0.15651 0.15947 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16021 0.16077 0.16311 0.17444 Eigenvalues --- 0.18700 0.19332 0.21004 0.21775 0.22014 Eigenvalues --- 0.22417 0.22863 0.23224 0.23526 0.23692 Eigenvalues --- 0.23960 0.24171 0.24566 0.24900 0.24988 Eigenvalues --- 0.24995 0.24999 0.25029 0.25318 0.25849 Eigenvalues --- 0.26652 0.28075 0.29146 0.30019 0.30328 Eigenvalues --- 0.30576 0.32466 0.33382 0.34441 0.34450 Eigenvalues --- 0.34555 0.34590 0.34744 0.34949 0.35283 Eigenvalues --- 0.35359 0.35371 0.35392 0.35424 0.35441 Eigenvalues --- 0.35641 0.35882 0.35901 0.36027 0.36153 Eigenvalues --- 0.39373 0.41060 0.41483 0.41813 0.42325 Eigenvalues --- 0.43014 0.43454 0.44592 0.45353 0.46358 Eigenvalues --- 0.46554 0.46685 0.46857 0.46918 0.47473 Eigenvalues --- 0.47768 0.47860 0.48392 0.49710 0.52290 Eigenvalues --- 0.52713 0.53678 0.54254 0.56082 0.59508 Eigenvalues --- 0.64015 0.64412 1.26020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-6.34108605D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26371 -0.02266 0.06942 -0.13875 -0.08121 RFO-DIIS coefs: -0.02676 -0.06375 Iteration 1 RMS(Cart)= 0.00427944 RMS(Int)= 0.00000643 Iteration 2 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28023 0.00002 -0.00052 0.00025 -0.00027 3.27996 R2 3.24124 -0.00002 0.00021 -0.00013 0.00008 3.24131 R3 2.56232 0.00002 0.00017 0.00001 0.00018 2.56250 R4 2.54346 -0.00005 -0.00008 -0.00011 -0.00018 2.54327 R5 2.65444 0.00000 -0.00014 -0.00010 -0.00024 2.65420 R6 1.84910 -0.00005 0.00012 -0.00017 -0.00005 1.84904 R7 2.54959 0.00001 -0.00034 0.00032 -0.00002 2.54957 R8 2.54159 0.00004 0.00018 -0.00012 0.00006 2.54165 R9 2.72496 0.00008 -0.00042 0.00023 -0.00019 2.72477 R10 2.49729 0.00002 0.00004 0.00005 0.00010 2.49739 R11 2.56650 0.00001 -0.00014 0.00003 -0.00011 2.56639 R12 2.49759 0.00005 -0.00041 0.00040 -0.00001 2.49758 R13 2.46412 0.00006 0.00002 0.00009 0.00011 2.46422 R14 2.60055 0.00001 -0.00016 0.00011 -0.00005 2.60050 R15 2.19816 0.00005 -0.00012 0.00007 -0.00005 2.19810 R16 2.04392 0.00001 -0.00010 0.00014 0.00004 2.04396 R17 2.04220 -0.00002 0.00007 -0.00005 0.00002 2.04223 R18 2.93686 0.00012 -0.00063 0.00060 -0.00004 2.93682 R19 2.06098 -0.00003 0.00025 -0.00018 0.00007 2.06106 R20 2.06203 -0.00004 0.00024 -0.00018 0.00006 2.06210 R21 2.95265 0.00019 -0.00074 0.00095 0.00021 2.95286 R22 2.87252 0.00008 -0.00017 0.00038 0.00021 2.87272 R23 2.89698 0.00002 0.00006 -0.00002 0.00004 2.89701 R24 2.83803 0.00009 -0.00055 0.00065 0.00010 2.83812 R25 2.06592 -0.00007 0.00014 -0.00018 -0.00004 2.06588 R26 2.06428 -0.00000 -0.00001 -0.00000 -0.00001 2.06427 R27 2.06558 -0.00005 0.00015 -0.00019 -0.00004 2.06554 R28 2.06561 0.00003 -0.00008 0.00013 0.00005 2.06566 R29 2.59174 -0.00000 0.00007 -0.00006 0.00000 2.59174 R30 2.04281 0.00002 -0.00006 0.00008 0.00002 2.04283 R31 2.77188 -0.00002 -0.00002 -0.00006 -0.00008 2.77180 R32 2.70080 -0.00008 0.00031 -0.00028 0.00003 2.70083 R33 2.65125 0.00010 -0.00031 0.00031 0.00000 2.65125 R34 2.65072 0.00014 -0.00043 0.00045 0.00002 2.65074 R35 2.61902 -0.00008 0.00012 -0.00023 -0.00011 2.61891 R36 2.05130 -0.00001 0.00006 -0.00004 0.00002 2.05133 R37 2.65089 0.00015 -0.00036 0.00046 0.00010 2.65098 R38 2.05055 0.00002 -0.00001 0.00006 0.00004 2.05059 R39 2.64935 0.00007 -0.00023 0.00023 -0.00000 2.64934 R40 2.62050 -0.00008 0.00016 -0.00025 -0.00009 2.62041 R41 2.05072 0.00003 -0.00005 0.00011 0.00005 2.05077 R42 2.04978 0.00001 0.00002 0.00001 0.00003 2.04981 R43 2.63560 0.00003 -0.00019 0.00016 -0.00003 2.63557 R44 2.63931 0.00000 0.00010 -0.00007 0.00003 2.63934 R45 2.62196 0.00005 -0.00007 0.00017 0.00010 2.62206 R46 2.04650 0.00000 -0.00002 -0.00000 -0.00002 2.04649 R47 2.62248 0.00005 -0.00018 0.00018 -0.00001 2.62248 R48 2.63035 -0.00003 0.00013 -0.00010 0.00002 2.63038 R49 2.04966 0.00001 -0.00006 0.00005 -0.00001 2.04965 R50 2.62005 -0.00001 -0.00008 0.00001 -0.00008 2.61997 R51 2.05022 -0.00000 0.00003 -0.00001 0.00002 2.05024 A1 1.56410 0.00005 -0.00022 0.00040 0.00018 1.56428 A2 1.85127 -0.00001 0.00102 -0.00096 0.00005 1.85132 A3 1.91569 -0.00006 0.00048 -0.00076 -0.00028 1.91540 A4 2.11070 0.00005 0.00029 0.00048 0.00076 2.11146 A5 2.25241 0.00001 -0.00060 0.00030 -0.00030 2.25210 A6 1.78584 0.00011 -0.00093 0.00145 0.00052 1.78636 A7 1.78423 0.00006 -0.00061 0.00104 0.00043 1.78466 A8 1.96181 -0.00005 0.00006 -0.00008 -0.00003 1.96178 A9 2.01130 -0.00010 0.00098 -0.00157 -0.00059 2.01071 A10 2.12127 0.00004 -0.00052 0.00078 0.00026 2.12153 A11 2.15059 0.00006 -0.00046 0.00078 0.00032 2.15091 A12 1.92766 -0.00001 0.00008 -0.00016 -0.00008 1.92759 A13 2.14404 -0.00002 0.00036 -0.00035 0.00000 2.14404 A14 2.21145 0.00003 -0.00043 0.00051 0.00008 2.21153 A15 1.94245 0.00001 0.00042 -0.00033 0.00009 1.94254 A16 1.90383 0.00002 -0.00065 0.00046 -0.00020 1.90363 A17 1.86476 0.00001 0.00008 0.00039 0.00047 1.86522 A18 1.93476 -0.00001 -0.00022 -0.00014 -0.00036 1.93440 A19 1.91780 -0.00001 -0.00019 0.00020 0.00000 1.91781 A20 1.89844 -0.00002 0.00058 -0.00056 0.00002 1.89846 A21 1.91682 0.00001 -0.00020 0.00052 0.00032 1.91714 A22 1.93033 -0.00000 -0.00027 0.00028 0.00001 1.93034 A23 1.87304 -0.00001 0.00007 -0.00017 -0.00010 1.87294 A24 1.91049 0.00003 -0.00014 0.00028 0.00014 1.91063 A25 1.90238 -0.00002 0.00030 -0.00053 -0.00023 1.90215 A26 1.93031 -0.00001 0.00025 -0.00040 -0.00015 1.93017 A27 1.93987 -0.00008 0.00030 -0.00053 -0.00023 1.93964 A28 1.91482 0.00001 -0.00087 0.00099 0.00012 1.91494 A29 1.88944 0.00005 0.00007 0.00000 0.00007 1.88951 A30 1.91340 0.00008 -0.00073 0.00076 0.00002 1.91342 A31 1.90991 -0.00002 0.00061 -0.00068 -0.00007 1.90983 A32 1.89573 -0.00004 0.00066 -0.00056 0.00010 1.89584 A33 1.92070 0.00000 -0.00024 -0.00001 -0.00025 1.92044 A34 1.92956 -0.00003 0.00031 -0.00025 0.00007 1.92962 A35 1.92822 0.00001 0.00007 0.00008 0.00015 1.92836 A36 1.89782 0.00001 -0.00009 0.00012 0.00003 1.89785 A37 1.89419 -0.00000 -0.00018 0.00008 -0.00010 1.89409 A38 1.89257 0.00000 0.00013 -0.00002 0.00011 1.89268 A39 1.98183 -0.00002 0.00027 -0.00033 -0.00007 1.98177 A40 2.15427 0.00006 0.00085 -0.00009 0.00075 2.15502 A41 2.14708 -0.00004 -0.00110 0.00043 -0.00067 2.14640 A42 1.92677 -0.00006 0.00022 -0.00045 -0.00024 1.92653 A43 2.10853 0.00002 -0.00018 0.00025 0.00008 2.10861 A44 2.24755 0.00004 -0.00003 0.00024 0.00021 2.24776 A45 1.99017 0.00008 -0.00031 0.00045 0.00014 1.99031 A46 2.08394 -0.00007 0.00013 -0.00031 -0.00017 2.08377 A47 2.20902 -0.00001 0.00017 -0.00016 0.00002 2.20904 A48 2.11566 0.00001 0.00012 -0.00007 0.00005 2.11571 A49 2.08965 -0.00006 0.00012 -0.00025 -0.00013 2.08951 A50 2.07787 0.00006 -0.00023 0.00032 0.00008 2.07796 A51 2.10712 -0.00004 0.00016 -0.00023 -0.00006 2.10706 A52 2.09750 0.00004 -0.00028 0.00030 0.00003 2.09753 A53 2.07838 0.00000 0.00011 -0.00007 0.00004 2.07842 A54 2.08890 -0.00003 0.00022 -0.00018 0.00004 2.08894 A55 2.10202 -0.00002 0.00023 -0.00023 -0.00001 2.10201 A56 2.09223 0.00005 -0.00045 0.00041 -0.00003 2.09219 A57 2.09252 0.00002 0.00020 -0.00005 0.00016 2.09267 A58 2.09407 -0.00010 0.00030 -0.00041 -0.00011 2.09396 A59 2.09659 0.00007 -0.00050 0.00046 -0.00005 2.09654 A60 2.08874 -0.00005 0.00037 -0.00033 0.00005 2.08879 A61 2.09235 0.00005 -0.00046 0.00040 -0.00006 2.09229 A62 2.10208 0.00000 0.00009 -0.00008 0.00001 2.10209 A63 2.10710 -0.00001 -0.00002 -0.00005 -0.00006 2.10703 A64 2.08228 0.00003 -0.00022 0.00025 0.00003 2.08231 A65 2.09378 -0.00002 0.00024 -0.00020 0.00003 2.09381 A66 2.09976 0.00002 -0.00039 0.00040 0.00001 2.09976 A67 2.13680 0.00001 0.00021 -0.00020 0.00001 2.13681 A68 2.04597 -0.00003 0.00015 -0.00016 -0.00001 2.04595 A69 2.09379 0.00001 -0.00010 0.00011 0.00001 2.09380 A70 2.08737 -0.00001 -0.00004 -0.00011 -0.00016 2.08721 A71 2.10201 0.00000 0.00014 0.00001 0.00015 2.10216 A72 2.07079 0.00001 -0.00000 0.00008 0.00007 2.07087 A73 2.07681 0.00002 -0.00014 0.00011 -0.00003 2.07678 A74 2.13558 -0.00003 0.00014 -0.00018 -0.00005 2.13553 A75 2.06342 0.00002 -0.00009 0.00012 0.00003 2.06345 A76 2.10002 -0.00002 0.00000 -0.00010 -0.00010 2.09992 A77 2.11974 -0.00000 0.00009 -0.00002 0.00007 2.11981 A78 2.08231 -0.00001 0.00007 -0.00008 -0.00001 2.08230 A79 2.11949 0.00000 0.00006 0.00002 0.00008 2.11957 A80 2.08139 0.00001 -0.00014 0.00007 -0.00007 2.08132 A81 2.08349 -0.00001 0.00022 -0.00022 0.00000 2.08349 A82 2.05434 -0.00002 -0.00006 0.00001 -0.00004 2.05430 A83 2.14531 0.00004 -0.00017 0.00020 0.00003 2.14534 A84 3.14397 -0.00024 0.00162 -0.01058 -0.00897 3.13501 A85 3.14299 -0.00004 -0.00053 -0.00107 -0.00160 3.14138 D1 0.00248 -0.00009 -0.00088 -0.00201 -0.00288 -0.00040 D2 3.13962 -0.00004 -0.00014 0.00012 -0.00002 3.13960 D3 0.00571 0.00009 0.00059 0.00232 0.00292 0.00863 D4 -3.11043 0.00003 0.00039 0.00090 0.00129 -3.10915 D5 1.27204 0.00004 0.00240 -0.00041 0.00199 1.27403 D6 -0.83848 -0.00000 0.00287 -0.00128 0.00160 -0.83689 D7 -2.94551 0.00002 0.00269 -0.00086 0.00183 -2.94367 D8 0.00903 0.00000 0.00001 -0.00025 -0.00025 0.00878 D9 3.05877 0.00002 0.00156 -0.00001 0.00156 3.06033 D10 -0.01072 -0.00001 0.00008 0.00008 0.00016 -0.01056 D11 3.13898 -0.00000 -0.00077 0.00020 -0.00057 3.13841 D12 -3.05082 -0.00003 -0.00172 -0.00019 -0.00191 -3.05274 D13 0.09888 -0.00002 -0.00257 -0.00007 -0.00264 0.09624 D14 -1.56434 0.00002 0.00189 0.00022 0.00211 -1.56224 D15 2.57867 0.00001 0.00233 0.00030 0.00263 2.58131 D16 0.52931 0.00002 0.00194 0.00051 0.00246 0.53177 D17 1.46586 0.00004 0.00386 0.00046 0.00431 1.47018 D18 -0.67431 0.00003 0.00430 0.00054 0.00484 -0.66946 D19 -2.72367 0.00003 0.00391 0.00075 0.00466 -2.71900 D20 -0.00477 0.00000 -0.00009 0.00037 0.00027 -0.00449 D21 3.12913 -0.00000 0.00020 -0.00023 -0.00003 3.12910 D22 -0.00134 -0.00001 0.00014 -0.00033 -0.00019 -0.00153 D23 -3.13510 -0.00000 -0.00016 0.00028 0.00012 -3.13498 D24 0.00714 0.00001 -0.00013 0.00014 0.00002 0.00715 D25 3.14024 0.00000 0.00076 0.00001 0.00077 3.14101 D26 -0.01003 0.00005 0.00090 0.00110 0.00200 -0.00803 D27 3.13600 0.00000 0.00016 -0.00101 -0.00085 3.13515 D28 0.01474 0.00002 -0.00044 0.00077 0.00033 0.01507 D29 -3.13762 -0.00001 -0.00063 -0.00014 -0.00076 -3.13838 D30 0.93635 -0.00002 0.00039 0.00083 0.00121 0.93756 D31 3.05879 0.00000 -0.00017 0.00169 0.00152 3.06031 D32 -1.11106 -0.00001 0.00024 0.00104 0.00128 -1.10978 D33 3.05861 0.00000 -0.00031 0.00108 0.00078 3.05939 D34 -1.10214 0.00003 -0.00086 0.00194 0.00108 -1.10105 D35 1.01120 0.00002 -0.00045 0.00130 0.00085 1.01205 D36 -1.12560 -0.00003 0.00015 0.00042 0.00058 -1.12502 D37 0.99684 -0.00001 -0.00040 0.00128 0.00088 0.99772 D38 3.11018 -0.00002 0.00001 0.00064 0.00064 3.11082 D39 -1.03921 -0.00001 0.00163 -0.00049 0.00114 -1.03807 D40 1.07983 0.00004 0.00031 0.00078 0.00109 1.08093 D41 -3.13727 0.00003 0.00066 0.00067 0.00133 -3.13594 D42 3.12970 -0.00005 0.00214 -0.00150 0.00064 3.13034 D43 -1.03445 0.00001 0.00083 -0.00023 0.00060 -1.03385 D44 1.03164 -0.00001 0.00117 -0.00034 0.00083 1.03247 D45 1.03336 -0.00003 0.00170 -0.00077 0.00093 1.03430 D46 -3.13078 0.00003 0.00039 0.00050 0.00089 -3.12989 D47 -1.06470 0.00001 0.00073 0.00039 0.00112 -1.06358 D48 -0.03578 0.00000 0.00263 -0.00040 0.00223 -0.03355 D49 -3.13730 0.00000 0.00375 -0.00150 0.00225 -3.13504 D50 2.03919 0.00001 0.00260 -0.00017 0.00243 2.04162 D51 -1.06233 0.00000 0.00371 -0.00126 0.00245 -1.05988 D52 -2.14281 0.00002 0.00277 -0.00041 0.00237 -2.14045 D53 1.03885 0.00001 0.00389 -0.00150 0.00239 1.04124 D54 1.00446 0.00001 -0.00198 0.00147 -0.00051 1.00395 D55 3.10120 0.00001 -0.00205 0.00146 -0.00059 3.10061 D56 -1.08692 0.00000 -0.00164 0.00133 -0.00031 -1.08723 D57 -1.11541 -0.00000 -0.00059 0.00007 -0.00052 -1.11594 D58 0.98133 -0.00001 -0.00066 0.00006 -0.00060 0.98073 D59 3.07639 -0.00001 -0.00025 -0.00007 -0.00033 3.07607 D60 3.09035 0.00001 -0.00132 0.00071 -0.00062 3.08974 D61 -1.09609 0.00001 -0.00140 0.00070 -0.00070 -1.09678 D62 0.99898 0.00000 -0.00099 0.00057 -0.00042 0.99855 D63 2.34813 -0.00002 -0.00251 -0.00365 -0.00616 2.34198 D64 -0.79833 0.00004 -0.00169 -0.00133 -0.00303 -0.80135 D65 -1.80018 -0.00006 -0.00318 -0.00317 -0.00635 -1.80654 D66 1.33654 -0.00000 -0.00237 -0.00085 -0.00323 1.33332 D67 0.28595 -0.00006 -0.00248 -0.00389 -0.00637 0.27958 D68 -2.86051 -0.00000 -0.00167 -0.00157 -0.00324 -2.86375 D69 -0.01257 -0.00008 -0.00022 -0.00225 -0.00248 -0.01505 D70 3.14070 -0.00005 -0.00003 -0.00127 -0.00129 3.13941 D71 3.10098 -0.00002 -0.00000 -0.00069 -0.00069 3.10029 D72 -0.02893 0.00001 0.00020 0.00030 0.00050 -0.02843 D73 2.85119 0.00002 0.00055 0.00076 0.00131 2.85250 D74 -0.28837 0.00002 0.00044 0.00077 0.00120 -0.28717 D75 -0.30265 -0.00001 0.00034 -0.00027 0.00007 -0.30258 D76 2.84097 -0.00001 0.00023 -0.00026 -0.00004 2.84094 D77 3.13267 -0.00000 -0.00010 -0.00015 -0.00025 3.13241 D78 -0.02923 0.00000 -0.00036 0.00009 -0.00027 -0.02950 D79 -0.01094 -0.00000 0.00002 -0.00016 -0.00014 -0.01109 D80 3.11034 0.00000 -0.00024 0.00008 -0.00016 3.11019 D81 -3.13603 0.00000 0.00014 0.00009 0.00023 -3.13579 D82 -0.00307 0.00000 0.00031 0.00002 0.00033 -0.00273 D83 0.00755 0.00000 0.00003 0.00010 0.00012 0.00768 D84 3.14051 0.00000 0.00020 0.00003 0.00023 3.14074 D85 0.00683 0.00000 -0.00008 0.00009 0.00001 0.00685 D86 3.13815 0.00000 -0.00015 0.00025 0.00009 3.13824 D87 -3.11467 -0.00000 0.00018 -0.00015 0.00003 -3.11465 D88 0.01664 -0.00000 0.00011 0.00000 0.00011 0.01675 D89 3.13852 0.00000 0.00001 0.00024 0.00025 3.13877 D90 0.00076 0.00000 0.00010 0.00003 0.00013 0.00089 D91 0.00715 0.00000 0.00007 0.00009 0.00017 0.00731 D92 -3.13061 -0.00000 0.00017 -0.00012 0.00005 -3.13056 D93 3.14133 -0.00001 0.00004 -0.00030 -0.00026 3.14106 D94 0.00335 -0.00000 -0.00012 -0.00013 -0.00025 0.00310 D95 -0.00410 -0.00000 -0.00006 -0.00009 -0.00015 -0.00425 D96 3.14110 -0.00000 -0.00022 0.00009 -0.00013 3.14097 D97 -0.00012 0.00000 -0.00001 0.00003 0.00002 -0.00010 D98 -3.13302 -0.00000 -0.00017 0.00009 -0.00008 -3.13311 D99 3.13784 -0.00000 0.00015 -0.00015 0.00000 3.13784 D100 0.00494 -0.00000 -0.00001 -0.00009 -0.00010 0.00484 D101 -3.10283 -0.00000 0.00011 -0.00048 -0.00037 -3.10320 D102 0.03204 -0.00000 0.00012 -0.00046 -0.00035 0.03169 D103 0.00073 0.00000 -0.00095 0.00056 -0.00039 0.00034 D104 3.13559 0.00000 -0.00094 0.00058 -0.00037 3.13522 D105 -0.02926 0.00002 0.00024 0.00074 0.00098 -0.02828 D106 3.10161 -0.00000 0.00004 0.00023 0.00026 3.10187 D107 -3.13194 0.00002 0.00133 -0.00033 0.00100 -3.13094 D108 -0.00108 -0.00001 0.00113 -0.00085 0.00028 -0.00080 D109 3.13958 -0.00000 0.00040 -0.00029 0.00010 3.13968 D110 0.00022 0.00000 0.00018 0.00010 0.00028 0.00050 D111 0.00477 -0.00000 0.00039 -0.00031 0.00008 0.00485 D112 -3.13459 0.00000 0.00018 0.00009 0.00026 -3.13432 D113 -3.14020 0.00000 0.00025 -0.00011 0.00014 -3.14006 D114 0.00057 0.00000 -0.00017 0.00024 0.00007 0.00064 D115 -0.00085 -0.00001 0.00046 -0.00051 -0.00004 -0.00090 D116 3.13992 -0.00000 0.00004 -0.00016 -0.00011 3.13980 D117 0.00051 0.00000 -0.00031 0.00023 -0.00007 0.00044 D118 3.14125 -0.00000 -0.00047 0.00029 -0.00018 3.14107 D119 -3.14025 -0.00000 0.00012 -0.00012 -0.00000 -3.14025 D120 0.00049 -0.00000 -0.00005 -0.00006 -0.00011 0.00038 D121 3.13149 -0.00002 -0.00070 -0.00006 -0.00076 3.13074 D122 0.00046 0.00001 -0.00050 0.00045 -0.00005 0.00041 D123 -0.00926 -0.00002 -0.00054 -0.00011 -0.00065 -0.00991 D124 -3.14030 0.00001 -0.00034 0.00040 0.00005 -3.14024 Item Value Threshold Converged? Maximum Force 0.000243 0.000002 NO RMS Force 0.000041 0.000001 NO Maximum Displacement 0.018464 0.000006 NO RMS Displacement 0.004279 0.000004 NO Predicted change in Energy=-3.086347D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997234 7.976511 6.701483 2 9 0 -2.016771 10.801428 2.827590 3 9 0 2.454224 9.479988 0.046752 4 8 0 1.048620 8.393987 4.500137 5 7 0 1.085336 11.153611 5.099256 6 7 0 2.103171 10.868985 5.937865 7 7 0 2.714188 12.472638 4.463240 8 7 0 -0.528664 7.362897 6.475469 9 7 0 3.813486 4.277082 11.922377 10 6 0 3.052573 11.686772 5.517888 11 6 0 1.467992 12.102011 4.225705 12 6 0 -0.144531 10.402238 5.142965 13 6 0 -0.085279 9.167180 4.201508 14 6 0 -1.387888 8.320742 4.370125 15 6 0 -1.376464 7.098493 3.444831 16 6 0 -1.519348 7.871926 5.797324 17 6 0 -2.202901 7.289895 8.057804 18 6 0 -0.888080 7.034719 7.762649 19 6 0 3.018629 4.745392 11.213934 20 6 0 0.112727 6.452848 8.663336 21 6 0 -0.089597 6.420053 10.051265 22 6 0 0.858074 5.858001 10.891888 23 6 0 2.036681 5.323018 10.350924 24 6 0 2.254608 5.358127 8.966439 25 6 0 1.297498 5.919442 8.134755 26 6 0 0.059027 9.646085 2.765968 27 6 0 1.198205 9.325179 2.028114 28 6 0 1.343388 9.804119 0.733976 29 6 0 0.386826 10.605612 0.126966 30 6 0 -0.754957 10.932564 0.852859 31 6 0 -0.897932 10.452356 2.145585 32 1 0 4.022246 11.721213 5.995851 33 1 0 0.815205 12.486980 3.455262 34 1 0 0.855994 7.947299 5.349120 35 1 0 -2.243159 8.955439 4.123556 36 1 0 -2.741487 7.094168 8.974441 37 1 0 -0.986427 6.853832 10.482399 38 1 0 0.698175 5.837928 11.964982 39 1 0 3.168037 4.943641 8.552243 40 1 0 1.457745 5.941961 7.062181 41 1 0 1.967607 8.707157 2.474052 42 1 0 0.535080 10.963167 -0.886244 43 1 0 -1.535528 11.555935 0.429529 44 1 0 -0.972562 11.057932 4.870979 45 1 0 -0.279619 10.075740 6.175389 46 1 0 -0.496246 6.484092 3.647291 47 1 0 -2.271877 6.491149 3.600069 48 1 0 -1.348145 7.411483 2.397880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893722 0.000000 3 F 8.732943 5.428541 0.000000 4 O 4.624841 4.241439 4.794555 0.000000 5 N 5.415577 3.861032 5.495695 2.824149 0.000000 6 N 5.913008 5.162586 6.062817 3.050370 1.349172 7 N 7.605605 5.277335 5.341245 4.405777 2.190321 8 N 2.553711 5.229242 7.396492 2.730001 4.343785 9 N 9.345020 12.620385 13.036421 8.926535 10.064016 10 C 7.194937 5.806874 5.929692 3.986738 2.080754 11 C 6.564105 3.973640 5.031034 3.741741 1.344983 12 C 4.055989 3.004263 5.794433 2.422789 1.441889 13 C 4.018340 2.879075 4.879438 1.404541 2.474308 14 C 2.853721 2.988094 5.898917 2.441074 3.830615 15 C 3.742138 3.808242 5.647355 2.944997 5.024098 16 C 1.735681 4.201039 7.172462 2.923987 4.247485 17 C 1.715230 6.302432 9.521674 4.944533 5.873143 18 C 2.541963 6.310059 8.757020 4.030187 5.287088 19 C 8.184922 11.504850 12.142524 7.891023 9.065990 20 C 3.980235 7.582930 9.428239 4.687872 5.978779 21 C 4.700846 8.665560 10.766824 6.000582 6.950499 22 C 6.075441 9.886107 11.544845 6.879100 7.851733 23 C 6.760158 10.151059 11.118934 6.681229 7.904485 24 C 6.290294 9.249847 9.828041 5.533417 7.064696 25 C 4.972980 7.936257 8.912424 4.404062 6.054403 26 C 5.255140 2.376458 3.627491 2.356774 2.961449 27 C 6.423473 3.626920 2.351030 2.645825 3.576006 28 C 7.602125 4.082709 1.345843 4.032286 4.576395 29 C 7.847823 3.620635 2.355334 4.945087 5.050930 30 C 6.926216 2.347112 3.613672 4.795821 4.633296 31 C 5.594022 1.356017 4.072781 3.683729 3.626194 32 H 7.987103 6.881396 6.547791 4.706383 3.122738 33 H 6.739212 3.354869 4.831803 4.230701 2.133907 34 H 4.083761 4.770424 5.746180 0.978472 3.224200 35 H 2.858783 2.266816 6.241866 3.360484 4.106437 36 H 2.451586 7.214760 10.601471 6.006150 6.792695 37 H 4.427084 8.674169 11.297676 6.503918 7.194340 38 H 6.777463 10.747055 12.585408 7.898111 8.691638 39 H 7.115770 9.693686 9.665989 5.728558 7.404356 40 H 4.910839 7.322461 7.920028 3.569857 5.581492 41 H 6.561606 4.515111 2.593423 2.246694 3.695299 42 H 8.886561 4.508954 2.598733 5.989783 6.013756 43 H 7.367922 2.559604 4.513778 5.765899 5.370023 44 H 4.116455 2.309027 6.124208 3.364417 2.072730 45 H 3.474042 3.840844 6.737137 2.720107 2.045231 46 H 4.220230 4.650085 5.535752 2.600319 5.139456 47 H 3.514430 4.386377 6.625349 3.931491 5.937760 48 H 4.643248 3.481873 4.925903 3.336058 5.217546 6 7 8 9 10 6 N 0.000000 7 N 2.262644 0.000000 8 N 4.416812 6.377664 0.000000 9 N 9.066022 11.136171 7.618749 0.000000 10 C 1.321560 1.358076 5.695447 9.823440 0.000000 11 C 2.203474 1.321663 5.613134 11.223619 2.086399 12 C 2.429379 3.594559 3.340766 9.957100 3.465843 13 C 3.271145 4.339536 2.936482 9.936058 4.234067 14 C 4.597700 5.837288 2.467429 10.022075 5.689044 15 C 5.704357 6.830228 3.158075 10.332702 6.705687 16 C 4.703696 6.392899 1.304011 8.881345 5.961007 17 C 5.987177 7.997467 2.304817 7.759438 7.307785 18 C 5.194133 7.309815 1.376123 6.856575 6.496868 19 C 8.134701 10.265226 6.472069 1.163187 8.979356 20 C 5.558087 7.787572 2.454859 5.389891 6.777205 21 C 6.443702 8.701782 3.723984 4.829849 7.626472 22 C 7.155597 9.408830 4.867496 3.506518 8.226194 23 C 7.087825 9.286597 5.075554 2.592390 8.055286 24 C 6.290052 8.432453 4.239179 3.512311 7.251276 25 C 5.474798 7.644044 2.858612 4.834627 6.571939 26 C 3.966730 4.233204 4.395307 11.258862 4.549593 27 C 4.299820 4.258467 5.158642 11.411372 4.603730 28 C 5.365787 4.786178 6.513745 12.721235 5.417704 29 C 6.064796 5.263618 7.187268 13.817526 6.110414 30 C 5.833543 5.238478 6.663893 13.700377 6.068658 31 C 4.854028 4.743467 5.331886 12.486678 5.338792 32 H 2.100595 2.150477 6.319473 9.517477 1.081619 33 H 3.231111 2.149968 6.097856 12.168983 3.146518 34 H 3.230839 4.971555 1.878154 8.088569 4.340173 35 H 5.083696 6.087804 3.317706 10.926645 6.119569 36 H 6.851333 8.890628 3.348681 7.719713 8.161551 37 H 6.805870 9.027503 4.064995 5.634922 8.019801 38 H 7.975694 10.215665 5.827986 3.484712 9.017604 39 H 6.563430 8.579727 4.881741 3.495526 7.395300 40 H 5.094725 7.140229 2.511795 5.651800 6.158828 41 H 4.085325 4.323552 4.904054 10.597343 4.395475 42 H 7.002588 5.970259 8.263674 14.815952 6.919124 43 H 6.637304 5.930536 7.426219 14.617770 6.852678 44 H 3.260994 3.969857 4.052741 10.890748 4.125002 45 H 2.522568 4.199935 2.740727 9.132678 3.759154 46 H 5.588469 6.843635 2.961746 9.587582 6.569714 47 H 6.616025 7.834802 3.473710 10.544883 7.682598 48 H 6.033025 6.810547 4.159403 11.277541 6.883231 11 12 13 14 15 11 C 0.000000 12 C 2.516113 0.000000 13 C 3.320613 1.554098 0.000000 14 C 4.740770 2.544768 1.562587 0.000000 15 C 5.808260 3.913573 2.553269 1.533034 0.000000 16 C 5.411821 2.953098 2.506166 1.501871 2.480492 17 C 7.163582 4.734961 4.783257 3.914827 4.690326 18 C 6.613509 4.330796 4.227719 3.662361 4.345819 19 C 10.264485 8.880436 8.852151 8.890345 9.231082 20 C 7.310428 5.296874 5.226348 4.916557 5.465102 21 C 8.285402 6.320777 6.462692 6.129726 6.764709 22 C 9.154106 7.396311 7.523415 7.324127 7.873413 23 C 9.154041 7.594668 7.556164 7.515582 7.905440 24 C 8.280899 6.768890 6.533646 6.570462 6.833865 25 C 7.316687 5.579042 5.284914 5.210565 5.525905 26 C 3.185528 2.502663 1.520180 2.534446 3.001951 27 C 3.551477 3.558833 2.529019 3.630673 3.687023 28 C 4.181867 4.691571 3.804018 4.783498 4.697524 29 C 4.495308 5.048163 4.346707 5.135625 5.139777 30 C 4.205377 4.365648 3.844281 4.426440 4.669549 31 C 3.556101 3.091021 2.557127 3.119681 3.628420 32 H 3.130917 4.452992 5.158926 6.593613 7.551378 33 H 1.080701 2.848786 3.519776 4.800846 5.817156 34 H 4.347210 2.658999 1.921229 2.476469 3.054612 35 H 4.866620 2.745298 2.169644 1.093218 2.158722 36 H 8.083854 5.689263 5.842407 4.953428 5.695604 37 H 8.527237 6.466029 6.753758 6.298642 7.052613 38 H 9.986379 8.251242 8.483469 8.258201 8.859240 39 H 8.535300 7.238270 6.881225 7.046373 7.168091 40 H 6.781734 5.113193 4.578910 4.582946 4.738726 41 H 3.852653 3.802305 2.722144 3.873468 3.835755 42 H 5.319710 6.093265 5.430988 6.189477 6.111294 43 H 4.871374 5.048007 4.694379 5.100644 5.383878 44 H 2.731809 1.090663 2.193263 2.813460 4.227788 45 H 3.310769 1.091215 2.181618 2.750865 4.186050 46 H 5.979449 4.208635 2.770381 2.165825 1.092365 47 H 6.771988 4.711979 3.507718 2.172978 1.093037 48 H 5.768243 4.234241 2.816092 2.172114 1.093101 16 17 18 19 20 16 C 0.000000 17 C 2.432237 0.000000 18 C 2.227536 1.371490 0.000000 19 C 7.727102 6.610599 5.693396 0.000000 20 C 3.590470 2.535635 1.466773 4.226727 0.000000 21 C 4.716793 3.032584 2.500630 3.717171 1.402982 22 C 5.971818 4.410433 3.771718 2.451450 2.424011 23 C 6.314867 5.205867 4.264189 1.429217 2.797511 24 C 5.532198 4.942340 3.759861 2.451613 2.424446 25 C 4.148542 3.759901 2.481745 3.717798 1.402712 26 C 3.850717 6.218640 5.716911 10.205104 6.706608 27 C 4.868674 7.215751 6.517951 10.424379 7.311273 28 C 6.129120 8.516804 7.877263 11.756983 8.695992 29 C 6.577196 8.977687 8.525276 12.813642 9.496852 30 C 5.865112 8.202245 7.934489 12.644086 9.045677 31 C 4.514418 6.830698 6.575085 11.408060 7.713531 32 H 6.750236 7.914587 7.013993 8.769134 7.082054 33 H 5.677509 7.569811 7.154153 11.179635 8.001766 34 H 2.418432 4.138355 3.114437 7.023193 3.710775 35 H 2.121179 4.272466 4.332252 9.781838 5.694098 36 H 3.491791 1.081022 2.215196 6.611431 2.941873 37 H 4.823945 2.747475 2.727532 4.584882 2.162849 38 H 6.862548 5.078434 4.648453 2.672492 3.409068 39 H 6.175436 5.881866 4.631215 2.673241 3.409540 40 H 3.766658 4.025981 2.680983 4.594038 2.152621 41 H 4.888824 7.111966 6.238691 9.653277 6.843225 42 H 7.645033 10.049152 9.605282 13.829065 10.569571 43 H 6.510408 8.765562 8.639169 13.543531 9.826180 44 H 3.362695 5.086029 4.955314 9.798512 6.063548 45 H 2.556688 3.873426 3.483881 8.042262 4.412387 46 H 2.755987 4.797355 4.170479 8.522412 5.052972 47 H 2.701995 4.529256 4.420118 9.434409 5.596827 48 H 3.434754 5.725393 5.397625 10.193113 6.504541 21 22 23 24 25 21 C 0.000000 22 C 1.385868 0.000000 23 C 2.411294 1.402840 0.000000 24 C 2.792818 2.430542 1.401971 0.000000 25 C 2.418193 2.792606 2.411123 1.386662 0.000000 26 C 7.968998 9.001035 8.951624 7.851942 6.651733 27 C 8.629551 9.523838 9.273052 8.061875 6.992851 28 C 10.015849 10.908279 10.632337 9.400564 8.358490 29 C 10.781355 11.774780 11.625710 10.448014 9.322779 30 C 10.267236 11.363765 11.378641 10.293785 9.075791 31 C 8.911377 10.034414 10.111856 9.078200 7.825432 32 H 7.839384 8.268035 7.990371 7.241395 6.757197 33 H 9.007415 9.962359 10.018208 9.124992 8.078540 34 H 5.033566 5.923465 5.770521 4.663145 3.473743 35 H 6.797334 8.063627 8.384009 7.524897 6.151687 36 H 2.940493 4.261637 5.278500 5.289127 4.289342 37 H 1.085515 2.135778 3.391144 3.878089 3.405999 38 H 2.149829 1.085128 2.159146 3.412324 3.877689 39 H 3.878020 3.412611 2.158505 1.085223 2.150674 40 H 3.399628 3.877281 3.396187 2.145239 1.084713 41 H 8.177842 8.955932 8.573347 7.310914 6.345390 42 H 11.859984 12.841006 12.662544 11.465103 10.363342 43 H 11.002082 12.151409 12.249245 11.209674 9.958243 44 H 7.008917 8.163446 8.483783 7.724972 6.496883 45 H 5.331282 6.428765 6.737113 6.038885 4.858109 46 H 6.417192 7.396645 7.259649 6.093302 4.865561 47 H 6.810678 7.960408 8.093346 7.111310 5.799196 48 H 7.819282 8.912288 8.892110 7.768015 6.491328 26 27 28 29 30 26 C 0.000000 27 C 1.394681 0.000000 28 C 2.409056 1.387535 0.000000 29 C 2.827097 2.431504 1.387756 0.000000 30 C 2.444910 2.789221 2.385492 1.391936 0.000000 31 C 1.396681 2.382881 2.726971 2.397690 1.386428 32 H 5.517736 5.427626 6.207968 6.993187 7.063569 33 H 3.019539 3.490046 3.857735 3.847156 3.413813 34 H 3.192758 3.611751 4.998489 5.878575 5.632347 35 H 2.760452 4.046057 5.007278 5.060892 4.101369 36 H 7.273259 8.291565 9.588290 10.019701 9.199983 37 H 8.272421 9.074971 10.448157 11.099400 10.460290 38 H 9.976594 10.542879 11.928221 12.765829 12.310410 39 H 8.078360 8.101998 9.385035 10.525130 10.513686 40 H 5.842464 6.070861 7.414547 8.425777 8.267880 41 H 2.146969 1.082954 2.149613 3.407611 3.872086 42 H 3.911519 3.408258 2.149853 1.084628 2.165551 43 H 3.413075 3.873635 3.383742 2.165665 1.084939 44 H 2.736523 3.974486 4.904127 4.955622 4.025960 45 H 3.453033 4.466229 5.684796 6.108056 5.411970 46 H 3.329152 3.683025 4.784792 5.491761 5.259723 47 H 4.010294 4.748077 5.679824 6.004994 5.438233 48 H 2.666283 3.206690 3.967069 4.285982 3.890627 31 32 33 34 35 31 C 0.000000 32 H 6.375163 0.000000 33 H 2.964757 4.162464 0.000000 34 H 4.428792 4.968485 4.919051 0.000000 35 H 2.821837 7.100020 4.719320 3.481824 0.000000 36 H 7.830032 8.719497 8.496694 5.178093 5.219554 37 H 9.080730 8.301043 9.184709 5.562439 6.814030 38 H 10.966360 9.016263 10.799950 6.945788 8.936346 39 H 9.376743 7.293853 9.403031 4.962610 8.061565 40 H 7.075718 6.411979 7.500666 2.705191 5.604753 41 H 3.371190 5.070419 4.071592 3.174758 4.529134 42 H 3.392114 7.752302 4.609680 6.933845 6.070229 43 H 2.137584 7.867663 3.943076 6.553168 4.572653 44 H 2.792859 5.162692 2.691197 3.639817 2.567787 45 H 4.094322 4.609323 3.796289 2.550019 3.052963 46 H 4.261876 7.304789 6.147474 2.620258 3.063672 47 H 4.437838 8.526977 6.745445 3.868221 2.519442 48 H 3.084356 7.769187 5.617723 3.722250 2.482501 36 37 38 39 40 36 H 0.000000 37 H 2.326356 0.000000 38 H 4.727869 2.463331 0.000000 39 H 6.302816 4.963255 4.306594 0.000000 40 H 4.755825 4.301555 4.962381 2.478311 0.000000 41 H 8.187330 8.734687 9.996084 7.249103 5.381189 42 H 11.087748 12.183910 13.836498 11.500095 9.446760 43 H 9.714794 11.111772 13.067200 11.481483 9.190672 44 H 5.973184 7.011610 8.964635 8.251110 6.072965 45 H 4.773390 5.424997 7.241168 6.623760 4.570881 46 H 5.813074 6.862629 8.427820 6.313360 3.971582 47 H 5.428448 7.010734 8.900544 7.517412 5.118390 48 H 6.730026 8.111797 9.909235 8.022613 5.638103 41 42 43 44 45 41 H 0.000000 42 H 4.293401 0.000000 43 H 4.956568 2.523896 0.000000 44 H 4.462734 5.952107 4.504600 0.000000 45 H 4.541249 7.163653 6.064915 1.773797 0.000000 46 H 3.519813 6.455903 6.095711 4.758602 4.397515 47 H 4.914451 6.928561 6.020514 4.915174 4.842588 48 H 3.560728 5.190999 4.591950 4.421976 4.744427 46 47 48 46 H 0.000000 47 H 1.776272 0.000000 48 H 1.773925 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): 0.2328592 0.0737876 0.0661617 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9818147664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9274155173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.007852 0.001057 0.000326 Rot= 1.000000 0.000000 -0.000067 0.000195 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1825. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2252 850. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2199 1149. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174622 A.U. after 8 cycles NFock= 8 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 -0.000045942 -0.000084224 0.000001677 2 9 -0.000007496 -0.000055677 -0.000031952 3 9 0.000025373 -0.000005493 0.000002051 4 8 0.000042669 -0.000038570 0.000100888 5 7 0.000215993 0.000061501 0.000025368 6 7 -0.000032862 -0.000105671 0.000059121 7 7 0.000028603 0.000087009 -0.000097338 8 7 0.000104615 -0.000075870 -0.000030206 9 7 0.000212723 -0.000136269 -0.000123043 10 6 -0.000163637 -0.000020534 -0.000012547 11 6 0.000052131 0.000060978 -0.000022807 12 6 -0.000069251 0.000057588 0.000097209 13 6 0.000068907 -0.000004994 -0.000000593 14 6 -0.000188588 -0.000046532 -0.000048750 15 6 0.000033528 0.000001617 -0.000032922 16 6 0.000019676 0.000131449 0.000060706 17 6 0.000003131 0.000091694 0.000023937 18 6 -0.000058419 -0.000009007 -0.000076015 19 6 -0.000421120 0.000268260 0.000297842 20 6 -0.000040742 0.000002424 -0.000016087 21 6 -0.000024781 0.000019582 0.000092755 22 6 -0.000046702 0.000001963 0.000153814 23 6 0.000200337 -0.000112253 -0.000242747 24 6 0.000033518 -0.000007056 -0.000070978 25 6 0.000108843 -0.000036919 -0.000058345 26 6 -0.000021014 0.000051972 0.000025462 27 6 -0.000022047 0.000003488 -0.000028659 28 6 0.000054828 -0.000022620 -0.000012380 29 6 -0.000082141 0.000033188 0.000049303 30 6 -0.000006768 0.000022770 -0.000040239 31 6 0.000009814 -0.000057057 -0.000007984 32 1 -0.000019991 -0.000007981 0.000000664 33 1 0.000000730 -0.000002170 0.000033795 34 1 0.000008431 0.000006146 -0.000041162 35 1 -0.000008490 -0.000053243 0.000007821 36 1 -0.000008979 0.000002744 0.000003557 37 1 0.000019626 -0.000023146 0.000011016 38 1 -0.000030369 0.000009841 -0.000003496 39 1 -0.000001361 0.000001377 -0.000030419 40 1 0.000007393 -0.000003586 0.000008681 41 1 0.000008486 -0.000014217 -0.000008099 42 1 -0.000001508 0.000005748 -0.000014066 43 1 0.000014123 -0.000001316 -0.000004801 44 1 0.000045296 -0.000056451 0.000062924 45 1 -0.000028651 0.000034358 -0.000046493 46 1 -0.000007889 -0.000023886 -0.000008315 47 1 0.000022545 0.000037963 -0.000001820 48 1 -0.000002569 0.000011081 -0.000006330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421120 RMS 0.000079431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000549435 RMS 0.000052212 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= 4.36D-07 DEPred=-3.09D-06 R=-1.41D-01 Trust test=-1.41D-01 RLast= 2.09D-02 DXMaxT set to 6.31D-02 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00297 0.00345 0.00795 0.00942 Eigenvalues --- 0.01137 0.01205 0.01290 0.01595 0.01646 Eigenvalues --- 0.01725 0.01800 0.01811 0.02029 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 0.02241 0.02246 Eigenvalues --- 0.02267 0.02314 0.02369 0.02465 0.02519 Eigenvalues --- 0.02542 0.03118 0.04510 0.04582 0.05051 Eigenvalues --- 0.05440 0.05524 0.05609 0.05638 0.05923 Eigenvalues --- 0.06775 0.07110 0.08234 0.09407 0.12588 Eigenvalues --- 0.15568 0.15953 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16033 0.16099 0.16283 0.17704 Eigenvalues --- 0.18704 0.19596 0.21040 0.21912 0.22025 Eigenvalues --- 0.22395 0.22867 0.23216 0.23484 0.23646 Eigenvalues --- 0.23927 0.24365 0.24591 0.24875 0.24988 Eigenvalues --- 0.24998 0.25003 0.25356 0.25633 0.25769 Eigenvalues --- 0.26614 0.28195 0.29159 0.30140 0.30510 Eigenvalues --- 0.30796 0.32954 0.33477 0.34439 0.34458 Eigenvalues --- 0.34560 0.34595 0.34836 0.34950 0.35288 Eigenvalues --- 0.35357 0.35369 0.35395 0.35425 0.35448 Eigenvalues --- 0.35645 0.35884 0.35915 0.36036 0.36241 Eigenvalues --- 0.39234 0.41136 0.41508 0.41728 0.42326 Eigenvalues --- 0.43021 0.43448 0.44396 0.45361 0.46551 Eigenvalues --- 0.46650 0.46769 0.46864 0.46946 0.47547 Eigenvalues --- 0.47768 0.47870 0.48900 0.49804 0.52200 Eigenvalues --- 0.52739 0.53867 0.54291 0.56065 0.59538 Eigenvalues --- 0.63987 0.64670 1.26253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.12652438D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55519 0.66534 0.04683 -0.10864 -0.05485 RFO-DIIS coefs: -0.03998 -0.03081 -0.03308 Iteration 1 RMS(Cart)= 0.00205336 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27996 0.00003 -0.00034 0.00028 -0.00007 3.27990 R2 3.24131 -0.00004 0.00011 -0.00016 -0.00005 3.24126 R3 2.56250 -0.00002 0.00003 -0.00006 -0.00003 2.56247 R4 2.54327 0.00002 0.00008 -0.00001 0.00007 2.54335 R5 2.65420 0.00007 0.00003 0.00008 0.00011 2.65431 R6 1.84904 -0.00004 0.00017 -0.00014 0.00004 1.84908 R7 2.54957 -0.00009 -0.00021 0.00014 -0.00007 2.54950 R8 2.54165 0.00007 0.00005 -0.00003 0.00001 2.54166 R9 2.72477 0.00012 -0.00018 0.00034 0.00016 2.72493 R10 2.49739 -0.00002 0.00000 0.00000 0.00001 2.49739 R11 2.56639 0.00007 -0.00007 0.00010 0.00003 2.56642 R12 2.49758 -0.00006 -0.00022 0.00024 0.00002 2.49760 R13 2.46422 0.00004 -0.00000 0.00007 0.00006 2.46429 R14 2.60050 -0.00000 -0.00009 0.00008 -0.00000 2.60049 R15 2.19810 0.00013 -0.00006 0.00010 0.00004 2.19814 R16 2.04396 -0.00002 -0.00007 0.00006 -0.00001 2.04395 R17 2.04223 -0.00003 0.00004 -0.00007 -0.00003 2.04220 R18 2.93682 0.00013 -0.00045 0.00060 0.00015 2.93697 R19 2.06106 -0.00008 0.00012 -0.00020 -0.00008 2.06098 R20 2.06210 -0.00005 0.00015 -0.00020 -0.00005 2.06205 R21 2.95286 0.00011 -0.00068 0.00084 0.00016 2.95302 R22 2.87272 0.00005 -0.00023 0.00030 0.00008 2.87280 R23 2.89701 0.00000 0.00001 0.00001 0.00002 2.89703 R24 2.83812 -0.00001 -0.00040 0.00039 -0.00001 2.83812 R25 2.06588 -0.00002 0.00015 -0.00021 -0.00005 2.06583 R26 2.06427 0.00000 0.00000 0.00001 0.00001 2.06428 R27 2.06554 -0.00004 0.00013 -0.00018 -0.00005 2.06549 R28 2.06566 0.00001 -0.00008 0.00009 0.00001 2.06567 R29 2.59174 0.00002 0.00004 -0.00002 0.00002 2.59176 R30 2.04283 0.00001 -0.00005 0.00006 0.00001 2.04285 R31 2.77180 0.00003 0.00002 -0.00001 0.00001 2.77181 R32 2.70083 -0.00009 0.00021 -0.00030 -0.00009 2.70074 R33 2.65125 0.00011 -0.00022 0.00032 0.00010 2.65135 R34 2.65074 0.00012 -0.00032 0.00043 0.00011 2.65085 R35 2.61891 -0.00003 0.00013 -0.00016 -0.00003 2.61888 R36 2.05133 -0.00002 0.00003 -0.00006 -0.00002 2.05130 R37 2.65098 0.00009 -0.00031 0.00040 0.00010 2.65108 R38 2.05059 0.00000 -0.00003 0.00003 0.00000 2.05060 R39 2.64934 0.00009 -0.00017 0.00024 0.00008 2.64942 R40 2.62041 -0.00003 0.00016 -0.00019 -0.00003 2.62038 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 2.63557 0.00003 -0.00013 0.00015 0.00002 2.63559 R44 2.63934 -0.00001 0.00005 -0.00004 0.00001 2.63935 R45 2.62206 0.00001 -0.00010 0.00011 0.00001 2.62208 R46 2.04649 0.00001 -0.00001 0.00002 0.00001 2.04650 R47 2.62248 0.00006 -0.00014 0.00017 0.00003 2.62251 R48 2.63038 -0.00004 0.00009 -0.00012 -0.00003 2.63035 R49 2.04965 0.00001 -0.00004 0.00006 0.00001 2.04966 R50 2.61997 0.00001 -0.00003 0.00003 0.00000 2.61997 R51 2.05024 -0.00001 0.00001 -0.00002 -0.00001 2.05023 A1 1.56428 -0.00001 -0.00020 0.00020 0.00000 1.56428 A2 1.85132 0.00001 0.00052 -0.00049 0.00002 1.85134 A3 1.91540 0.00007 0.00041 -0.00032 0.00009 1.91550 A4 2.11146 -0.00010 0.00003 0.00000 0.00003 2.11149 A5 2.25210 0.00003 -0.00038 0.00030 -0.00008 2.25203 A6 1.78636 -0.00011 -0.00077 0.00064 -0.00013 1.78622 A7 1.78466 -0.00010 -0.00055 0.00042 -0.00013 1.78453 A8 1.96178 -0.00007 0.00007 -0.00020 -0.00013 1.96166 A9 2.01071 0.00013 0.00083 -0.00067 0.00016 2.01087 A10 2.12153 -0.00007 -0.00042 0.00031 -0.00012 2.12142 A11 2.15091 -0.00005 -0.00040 0.00036 -0.00004 2.15087 A12 1.92759 0.00001 0.00008 -0.00007 0.00001 1.92760 A13 2.14404 -0.00001 0.00027 -0.00028 -0.00001 2.14403 A14 2.21153 0.00001 -0.00034 0.00034 -0.00000 2.21153 A15 1.94254 -0.00001 0.00027 -0.00018 0.00009 1.94263 A16 1.90363 0.00001 -0.00048 0.00050 0.00002 1.90365 A17 1.86522 0.00000 -0.00012 0.00016 0.00004 1.86526 A18 1.93440 0.00003 0.00007 0.00006 0.00013 1.93454 A19 1.91781 -0.00001 -0.00016 0.00002 -0.00014 1.91767 A20 1.89846 -0.00003 0.00042 -0.00058 -0.00016 1.89830 A21 1.91714 -0.00008 -0.00037 0.00022 -0.00015 1.91699 A22 1.93034 0.00003 -0.00006 0.00011 0.00004 1.93039 A23 1.87294 0.00003 0.00018 -0.00011 0.00007 1.87301 A24 1.91063 0.00004 -0.00016 0.00022 0.00006 1.91070 A25 1.90215 0.00007 0.00048 -0.00030 0.00018 1.90233 A26 1.93017 -0.00010 -0.00006 -0.00015 -0.00021 1.92996 A27 1.93964 -0.00002 0.00031 -0.00035 -0.00004 1.93960 A28 1.91494 -0.00007 -0.00049 0.00031 -0.00018 1.91476 A29 1.88951 0.00005 -0.00015 0.00030 0.00015 1.88967 A30 1.91342 0.00009 -0.00059 0.00075 0.00016 1.91358 A31 1.90983 -0.00003 0.00042 -0.00052 -0.00010 1.90973 A32 1.89584 -0.00001 0.00051 -0.00052 -0.00000 1.89583 A33 1.92044 0.00005 -0.00007 0.00020 0.00013 1.92058 A34 1.92962 -0.00004 0.00019 -0.00032 -0.00013 1.92950 A35 1.92836 -0.00002 -0.00002 0.00002 -0.00000 1.92836 A36 1.89785 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-0.00022 -0.00008 2.08885 A55 2.10201 -0.00001 0.00016 -0.00022 -0.00006 2.10195 A56 2.09219 0.00006 -0.00029 0.00044 0.00015 2.09234 A57 2.09267 -0.00015 0.00009 -0.00024 -0.00015 2.09252 A58 2.09396 0.00007 0.00024 -0.00024 0.00001 2.09397 A59 2.09654 0.00008 -0.00033 0.00048 0.00015 2.09669 A60 2.08879 -0.00004 0.00024 -0.00033 -0.00009 2.08870 A61 2.09229 0.00005 -0.00029 0.00042 0.00013 2.09243 A62 2.10209 -0.00001 0.00005 -0.00009 -0.00004 2.10205 A63 2.10703 -0.00002 0.00002 -0.00004 -0.00002 2.10701 A64 2.08231 0.00002 -0.00014 0.00020 0.00006 2.08237 A65 2.09381 -0.00000 0.00012 -0.00017 -0.00004 2.09377 A66 2.09976 0.00004 -0.00020 0.00026 0.00005 2.09982 A67 2.13681 -0.00001 0.00008 -0.00006 0.00001 2.13682 A68 2.04595 -0.00003 0.00012 -0.00017 -0.00005 2.04591 A69 2.09380 0.00001 -0.00010 0.00011 0.00001 2.09381 A70 2.08721 0.00000 0.00005 -0.00003 0.00002 2.08723 A71 2.10216 -0.00002 0.00005 -0.00008 -0.00003 2.10212 A72 2.07087 -0.00000 -0.00006 0.00003 -0.00003 2.07083 A73 2.07678 0.00003 -0.00009 0.00013 0.00003 2.07682 A74 2.13553 -0.00002 0.00015 -0.00016 -0.00000 2.13553 A75 2.06345 0.00002 -0.00010 0.00011 0.00000 2.06345 A76 2.09992 -0.00000 0.00008 -0.00005 0.00003 2.09995 A77 2.11981 -0.00001 0.00002 -0.00006 -0.00004 2.11978 A78 2.08230 -0.00001 0.00006 -0.00008 -0.00002 2.08228 A79 2.11957 -0.00000 -0.00000 -0.00002 -0.00002 2.11954 A80 2.08132 0.00002 -0.00006 0.00010 0.00005 2.08136 A81 2.08349 -0.00002 0.00012 -0.00014 -0.00002 2.08347 A82 2.05430 -0.00002 0.00002 -0.00005 -0.00003 2.05427 A83 2.14534 0.00004 -0.00013 0.00018 0.00005 2.14539 A84 3.13501 0.00055 0.00432 0.00286 0.00718 3.14218 A85 3.14138 0.00007 0.00076 -0.00005 0.00070 3.14209 D1 -0.00040 0.00005 0.00128 -0.00147 -0.00019 -0.00059 D2 3.13960 0.00003 0.00005 0.00010 0.00015 3.13975 D3 0.00863 -0.00005 -0.00146 0.00164 0.00017 0.00880 D4 -3.10915 -0.00001 -0.00056 0.00066 0.00010 -3.10905 D5 1.27403 -0.00000 0.00125 0.00002 0.00127 1.27530 D6 -0.83689 -0.00003 0.00174 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0.00712 D25 3.14101 -0.00001 0.00022 -0.00041 -0.00018 3.14083 D26 -0.00803 -0.00003 -0.00072 0.00087 0.00015 -0.00788 D27 3.13515 -0.00002 0.00050 -0.00069 -0.00019 3.13496 D28 0.01507 -0.00001 -0.00046 0.00045 -0.00001 0.01506 D29 -3.13838 0.00000 0.00003 -0.00011 -0.00007 -3.13845 D30 0.93756 -0.00001 -0.00020 -0.00034 -0.00054 0.93702 D31 3.06031 0.00001 -0.00062 0.00007 -0.00055 3.05976 D32 -1.10978 -0.00005 -0.00049 -0.00016 -0.00065 -1.11043 D33 3.05939 0.00002 -0.00058 0.00022 -0.00036 3.05902 D34 -1.10105 0.00004 -0.00100 0.00063 -0.00037 -1.10142 D35 1.01205 -0.00002 -0.00087 0.00040 -0.00047 1.01158 D36 -1.12502 -0.00000 -0.00012 -0.00045 -0.00056 -1.12559 D37 0.99772 0.00002 -0.00054 -0.00003 -0.00057 0.99715 D38 3.11082 -0.00004 -0.00041 -0.00026 -0.00067 3.11015 D39 -1.03807 -0.00005 -0.00013 -0.00043 -0.00056 -1.03862 D40 1.08093 0.00000 -0.00099 0.00050 -0.00049 1.08043 D41 -3.13594 -0.00002 -0.00074 0.00023 -0.00051 -3.13645 D42 3.13034 -0.00000 0.00048 -0.00092 -0.00043 3.12991 D43 -1.03385 0.00005 -0.00038 0.00001 -0.00037 -1.03422 D44 1.03247 0.00003 -0.00013 -0.00025 -0.00039 1.03208 D45 1.03430 -0.00005 0.00003 -0.00060 -0.00057 1.03373 D46 -3.12989 0.00000 -0.00084 0.00033 -0.00051 -3.13040 D47 -1.06358 -0.00002 -0.00059 0.00007 -0.00052 -1.06410 D48 -0.03355 -0.00002 -0.00117 -0.00049 -0.00166 -0.03521 D49 -3.13504 -0.00005 -0.00095 -0.00132 -0.00227 -3.13732 D50 2.04162 -0.00005 -0.00124 -0.00046 -0.00170 2.03992 D51 -1.05988 -0.00008 -0.00103 -0.00128 -0.00231 -1.06219 D52 -2.14045 -0.00002 -0.00117 -0.00046 -0.00164 -2.14208 D53 1.04124 -0.00005 -0.00096 -0.00129 -0.00225 1.03899 D54 1.00395 -0.00001 -0.00109 0.00141 0.00031 1.00426 D55 3.10061 -0.00001 -0.00113 0.00142 0.00029 3.10091 D56 -1.08723 -0.00003 -0.00095 0.00113 0.00018 -1.08705 D57 -1.11594 0.00003 -0.00029 0.00074 0.00045 -1.11549 D58 0.98073 0.00003 -0.00032 0.00075 0.00043 0.98116 D59 3.07607 0.00001 -0.00014 0.00045 0.00031 3.07638 D60 3.08974 0.00001 -0.00081 0.00123 0.00042 3.09015 D61 -1.09678 0.00001 -0.00084 0.00124 0.00040 -1.09639 D62 0.99855 -0.00001 -0.00066 0.00095 0.00028 0.99884 D63 2.34198 0.00001 0.00050 -0.00134 -0.00084 2.34114 D64 -0.80135 -0.00001 -0.00084 0.00037 -0.00047 -0.80182 D65 -1.80654 -0.00000 0.00018 -0.00108 -0.00089 -1.80743 D66 1.33332 -0.00002 -0.00116 0.00063 -0.00053 1.33279 D67 0.27958 0.00000 0.00066 -0.00158 -0.00092 0.27866 D68 -2.86375 -0.00002 -0.00068 0.00013 -0.00055 -2.86430 D69 -0.01505 0.00004 0.00141 -0.00154 -0.00013 -0.01518 D70 3.13941 0.00003 0.00087 -0.00094 -0.00007 3.13934 D71 3.10029 0.00000 0.00041 -0.00046 -0.00005 3.10025 D72 -0.02843 -0.00001 -0.00013 0.00014 0.00002 -0.02841 D73 2.85250 -0.00000 -0.00028 0.00066 0.00038 2.85288 D74 -0.28717 0.00000 -0.00033 0.00075 0.00042 -0.28675 D75 -0.30258 0.00001 0.00028 0.00003 0.00031 -0.30226 D76 2.84094 0.00001 0.00023 0.00012 0.00036 2.84129 D77 3.13241 0.00000 0.00005 -0.00003 0.00002 3.13243 D78 -0.02950 0.00001 -0.00012 0.00026 0.00014 -0.02936 D79 -0.01109 -0.00000 0.00010 -0.00012 -0.00002 -0.01111 D80 3.11019 0.00000 -0.00008 0.00017 0.00009 3.11028 D81 -3.13579 -0.00000 -0.00001 -0.00003 -0.00004 -3.13583 D82 -0.00273 -0.00000 0.00003 -0.00006 -0.00003 -0.00276 D83 0.00768 0.00000 -0.00006 0.00006 0.00000 0.00768 D84 3.14074 0.00000 -0.00001 0.00003 0.00001 3.14075 D85 0.00685 0.00000 -0.00006 0.00011 0.00004 0.00689 D86 3.13824 0.00000 -0.00015 0.00022 0.00007 3.13831 D87 -3.11465 -0.00000 0.00011 -0.00019 -0.00007 -3.11472 D88 0.01675 -0.00000 0.00002 -0.00007 -0.00005 0.01670 D89 3.13877 -0.00000 -0.00013 0.00009 -0.00004 3.13873 D90 0.00089 -0.00000 -0.00001 -0.00004 -0.00005 0.00085 D91 0.00731 -0.00000 -0.00004 -0.00002 -0.00006 0.00725 D92 -3.13056 -0.00000 0.00008 -0.00015 -0.00007 -3.13063 D93 3.14106 0.00000 0.00017 -0.00015 0.00002 3.14108 D94 0.00310 0.00000 0.00006 -0.00001 0.00004 0.00314 D95 -0.00425 0.00000 0.00005 -0.00002 0.00002 -0.00422 D96 3.14097 0.00000 -0.00007 0.00012 0.00005 3.14102 D97 -0.00010 -0.00000 -0.00001 0.00001 -0.00000 -0.00011 D98 -3.13311 -0.00000 -0.00005 0.00004 -0.00001 -3.13312 D99 3.13784 -0.00000 0.00010 -0.00013 -0.00003 3.13782 D100 0.00484 -0.00000 0.00006 -0.00009 -0.00003 0.00480 D101 -3.10320 -0.00000 0.00002 -0.00018 -0.00016 -3.10335 D102 0.03169 -0.00001 -0.00007 -0.00011 -0.00018 0.03151 D103 0.00034 0.00003 -0.00018 0.00061 0.00043 0.00076 D104 3.13522 0.00002 -0.00027 0.00068 0.00040 3.13563 D105 -0.02828 -0.00002 -0.00051 0.00059 0.00009 -0.02819 D106 3.10187 0.00000 0.00020 -0.00002 0.00018 3.10205 D107 -3.13094 -0.00005 -0.00029 -0.00022 -0.00051 -3.13145 D108 -0.00080 -0.00003 0.00042 -0.00083 -0.00041 -0.00121 D109 3.13968 -0.00001 0.00011 -0.00029 -0.00018 3.13950 D110 0.00050 -0.00001 -0.00015 -0.00002 -0.00017 0.00034 D111 0.00485 -0.00000 0.00020 -0.00036 -0.00016 0.00470 D112 -3.13432 -0.00001 -0.00006 -0.00009 -0.00015 -3.13447 D113 -3.14006 -0.00001 -0.00000 -0.00012 -0.00012 -3.14019 D114 0.00064 0.00000 -0.00010 0.00016 0.00006 0.00070 D115 -0.00090 -0.00001 0.00026 -0.00039 -0.00013 -0.00103 D116 3.13980 0.00000 0.00016 -0.00011 0.00005 3.13986 D117 0.00044 0.00001 -0.00003 0.00018 0.00015 0.00059 D118 3.14107 0.00002 0.00002 0.00017 0.00018 3.14125 D119 -3.14025 -0.00000 0.00007 -0.00010 -0.00003 -3.14028 D120 0.00038 0.00000 0.00011 -0.00011 -0.00000 0.00038 D121 3.13074 0.00003 0.00038 -0.00016 0.00022 3.13095 D122 0.00041 0.00001 -0.00032 0.00044 0.00012 0.00053 D123 -0.00991 0.00003 0.00034 -0.00015 0.00019 -0.00973 D124 -3.14024 0.00000 -0.00036 0.00045 0.00009 -3.14015 Item Value Threshold Converged? Maximum Force 0.000549 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.014465 0.000006 NO RMS Displacement 0.002054 0.000004 NO Predicted change in Energy=-2.882001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997146 7.978605 6.702339 2 9 0 -2.018946 10.796854 2.824780 3 9 0 2.456801 9.481411 0.048751 4 8 0 1.048391 8.394595 4.501368 5 7 0 1.085423 11.154133 5.099925 6 7 0 2.102958 10.868580 5.938524 7 7 0 2.714489 12.473710 4.465521 8 7 0 -0.529013 7.363322 6.475470 9 7 0 3.817588 4.273737 11.914723 10 6 0 3.052449 11.686774 5.519529 11 6 0 1.468321 12.103356 4.227363 12 6 0 -0.144835 10.403198 5.142892 13 6 0 -0.085418 9.167699 4.201893 14 6 0 -1.388219 8.321371 4.370365 15 6 0 -1.376777 7.099121 3.445054 16 6 0 -1.519727 7.872778 5.797626 17 6 0 -2.202804 7.291625 8.058435 18 6 0 -0.888230 7.035638 7.762831 19 6 0 3.018271 4.744713 11.213065 20 6 0 0.112545 6.453297 8.663259 21 6 0 -0.089524 6.420497 10.051279 22 6 0 0.858107 5.858030 10.891642 23 6 0 2.036420 5.322692 10.350257 24 6 0 2.254139 5.357775 8.965698 25 6 0 1.297039 5.919493 8.134302 26 6 0 0.059272 9.645773 2.766071 27 6 0 1.199495 9.326102 2.029275 28 6 0 1.344812 9.804177 0.734825 29 6 0 0.387273 10.603442 0.126383 30 6 0 -0.755709 10.928852 0.851054 31 6 0 -0.898778 10.449526 2.144099 32 1 0 4.021996 11.720636 5.997776 33 1 0 0.815681 12.489173 3.457241 34 1 0 0.854954 7.947376 5.349910 35 1 0 -2.243462 8.956009 4.123678 36 1 0 -2.741240 7.096382 8.975272 37 1 0 -0.986114 6.854470 10.482681 38 1 0 0.698349 5.837919 11.964758 39 1 0 3.167300 4.942983 8.551200 40 1 0 1.457078 5.942029 7.061699 41 1 0 1.969618 8.709731 2.476262 42 1 0 0.535611 10.960361 -0.887045 43 1 0 -1.537132 11.550314 0.426500 44 1 0 -0.972407 11.059135 4.870265 45 1 0 -0.280874 10.077012 6.175261 46 1 0 -0.496851 6.484373 3.647750 47 1 0 -2.272436 6.492120 3.600040 48 1 0 -1.348096 7.412119 2.398109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892327 0.000000 3 F 8.733511 5.428540 0.000000 4 O 4.624251 4.241504 4.794851 0.000000 5 N 5.414709 3.865365 5.494819 2.823949 0.000000 6 N 5.911550 5.166299 6.061260 3.049283 1.349135 7 N 7.604741 5.282924 5.341172 4.406398 2.190344 8 N 2.553767 5.228439 7.396223 2.729250 4.343821 9 N 9.345351 12.619162 13.029693 8.922317 10.062109 10 C 7.193549 5.811427 5.928561 3.986394 2.080616 11 C 6.563495 3.979349 5.031152 3.742503 1.344990 12 C 4.055392 3.006809 5.793832 2.422773 1.441972 13 C 4.018001 2.879083 4.879538 1.404599 2.474520 14 C 2.853812 2.985744 5.899680 2.441228 3.830888 15 C 3.742859 3.803991 5.648585 2.945419 5.024356 16 C 1.735647 4.199673 7.172869 2.923664 4.247456 17 C 1.715201 6.301712 9.521667 4.943636 5.872324 18 C 2.541919 6.309486 8.756602 4.029194 5.286622 19 C 8.184739 11.505012 12.140572 7.889800 9.065707 20 C 3.980195 7.582716 9.427342 4.686767 5.978436 21 C 4.700783 8.665879 10.765851 5.999452 6.950087 22 C 6.075366 9.886541 11.543527 6.877934 7.851393 23 C 6.760027 10.151120 11.117225 6.679992 7.904181 24 C 6.290273 9.249524 9.826362 5.532300 7.064549 25 C 4.972975 7.935706 8.911142 4.402972 6.054228 26 C 5.255030 2.376431 3.627533 2.356917 2.962265 27 C 6.423789 3.626886 2.351047 2.646088 3.575416 28 C 7.602403 4.082669 1.345881 4.032571 4.576435 29 C 7.847755 3.620586 2.355404 4.945359 5.052404 30 C 6.925715 2.347080 3.613724 4.796043 4.636100 31 C 5.593403 1.356002 4.072793 3.683874 3.629109 32 H 7.985459 6.885801 6.546363 4.705753 3.122583 33 H 6.738956 3.361408 4.832982 4.232012 2.133894 34 H 4.082733 4.770231 5.746431 0.978492 3.224732 35 H 2.858820 2.264123 6.242881 3.360675 4.106858 36 H 2.451536 7.214136 10.601452 6.005204 6.791687 37 H 4.427066 8.674825 11.296964 6.502869 7.193916 38 H 6.777335 10.747741 12.584055 7.896918 8.691254 39 H 7.115734 9.693133 9.664046 5.727524 7.404315 40 H 4.910895 7.321445 7.918846 3.568949 5.581461 41 H 6.562242 4.515107 2.593386 2.247004 3.693306 42 H 8.886506 4.508895 2.598841 5.990083 6.015284 43 H 7.367151 2.559609 4.513818 5.766112 5.373608 44 H 4.116519 2.312584 6.123372 3.364444 2.072785 45 H 3.472643 3.842498 6.736746 2.720182 2.045314 46 H 4.220749 4.646670 5.537066 2.601036 5.139948 47 H 3.515551 4.381326 6.626704 3.931882 5.937948 48 H 4.643993 3.476854 4.927342 3.336481 5.217709 6 7 8 9 10 6 N 0.000000 7 N 2.262775 0.000000 8 N 4.416154 6.377795 0.000000 9 N 9.063491 11.133148 7.617345 0.000000 10 C 1.321564 1.358093 5.694992 9.820237 0.000000 11 C 2.203522 1.321672 5.613488 11.221296 2.086312 12 C 2.429441 3.594660 3.341288 9.956344 3.465840 13 C 3.270760 4.340355 2.936274 9.933381 4.234160 14 C 4.597359 5.838081 2.467298 10.020035 5.689117 15 C 5.703926 6.831253 3.157836 10.329545 6.705822 16 C 4.703034 6.393095 1.304045 8.880253 5.960595 17 C 5.985668 7.996425 2.304885 7.760395 7.306235 18 C 5.192952 7.309204 1.376122 6.856459 6.495723 19 C 8.133900 10.264455 6.471873 1.163207 8.978293 20 C 5.557036 7.786944 2.454825 5.389790 6.776087 21 C 6.442606 8.700837 3.724041 4.831824 7.625118 22 C 7.154624 9.407891 4.867503 3.509303 8.224901 23 C 7.086938 9.285847 5.075391 2.592377 8.054178 24 C 6.289325 8.432084 4.239031 3.509453 7.250490 25 C 5.473975 7.643747 2.858466 4.832521 6.571151 26 C 3.966909 4.235037 4.394918 11.255289 4.550421 27 C 4.298571 4.258866 5.158381 11.406265 4.603051 28 C 5.365279 4.787537 6.513371 12.715758 5.417895 29 C 6.065876 5.267063 7.186714 13.812935 6.112511 30 C 5.835920 5.243399 6.663216 13.697094 6.072164 31 C 4.856304 4.747844 5.331244 12.483972 5.341957 32 H 2.100528 2.150465 6.318708 9.513588 1.081614 33 H 3.231125 2.149962 6.098545 12.166915 3.146427 34 H 3.230699 4.972697 1.877064 8.085147 4.340605 35 H 5.083597 6.088707 3.317667 10.925218 6.119816 36 H 6.849640 8.889234 3.348763 7.721782 8.159699 37 H 6.804764 9.026435 4.065171 5.637950 8.018356 38 H 7.974709 10.214554 5.827998 3.489817 9.016201 39 H 6.562895 8.579607 4.881539 3.490566 7.394791 40 H 5.094074 7.140314 2.511632 5.648632 6.158376 41 H 4.082361 4.321982 4.904043 10.591392 4.392810 42 H 7.003813 5.973918 8.263095 14.811062 6.921440 43 H 6.640589 5.936551 7.425446 14.615090 6.857246 44 H 3.261190 3.969640 4.053680 10.890825 4.124917 45 H 2.522951 4.199949 2.741498 9.133280 3.759304 46 H 5.588195 6.844970 2.961349 9.583535 6.570088 47 H 6.615586 7.835680 3.473703 10.542465 7.682659 48 H 6.032531 6.811643 4.159104 11.273849 6.883366 11 12 13 14 15 11 C 0.000000 12 C 2.516148 0.000000 13 C 3.321570 1.554177 0.000000 14 C 4.741696 2.544958 1.562673 0.000000 15 C 5.809385 3.913728 2.553318 1.533045 0.000000 16 C 5.412203 2.953309 2.506078 1.501867 2.480640 17 C 7.162892 4.734714 4.782875 3.914816 4.690699 18 C 6.613216 4.330956 4.227348 3.662229 4.345791 19 C 10.264113 8.880918 8.851679 8.890005 9.230476 20 C 7.310162 5.297259 5.225989 4.916395 5.464873 21 C 8.284911 6.321173 6.462387 6.129659 6.764596 22 C 9.153637 7.396795 7.523091 7.324008 7.873162 23 C 9.153686 7.595134 7.555703 7.515273 7.904900 24 C 8.280832 6.769432 6.533214 6.570141 6.833253 25 C 7.316670 5.579529 5.284493 5.210264 5.525383 26 C 3.187555 2.502925 1.520222 2.534369 3.001448 27 C 3.552041 3.558366 2.529103 3.631314 3.687960 28 C 4.183216 4.691368 3.804106 4.783860 4.697842 29 C 4.498493 5.048623 4.346789 5.135328 5.138649 30 C 4.210134 4.366847 3.844356 4.425446 4.667055 31 C 3.560660 3.092465 2.557177 3.118470 3.625767 32 H 3.130830 4.452971 5.158830 6.593474 7.551261 33 H 1.080685 2.848737 3.521175 4.802244 5.818908 34 H 4.348391 2.659605 1.921309 2.476127 3.054281 35 H 4.867635 2.745431 2.169813 1.093189 2.158636 36 H 8.082873 5.688892 5.841994 4.953427 5.696058 37 H 8.526667 6.466419 6.753560 6.298722 7.052706 38 H 9.985782 8.251702 8.483148 8.258094 8.859014 39 H 8.535399 7.238836 6.880760 7.045966 7.167307 40 H 6.782001 5.113705 4.578508 4.582604 4.738113 41 H 3.851538 3.801271 2.722263 3.874728 3.838097 42 H 5.322927 6.093733 5.431077 6.189163 6.110113 43 H 4.877003 5.049626 4.694457 5.099247 5.380568 44 H 2.731460 1.090621 2.193399 2.813921 4.228056 45 H 3.310598 1.091187 2.181567 2.750661 4.186032 46 H 5.980871 4.209105 2.770667 2.165934 1.092369 47 H 6.772943 4.712071 3.507705 2.172877 1.093011 48 H 5.769408 4.234173 2.816035 2.172128 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432198 0.000000 18 C 2.227469 1.371502 0.000000 19 C 7.726914 6.610452 5.693260 0.000000 20 C 3.590417 2.535636 1.466780 4.226584 0.000000 21 C 4.716796 3.032531 2.500665 3.717040 1.403034 22 C 5.971793 4.410378 3.771726 2.451346 2.424025 23 C 6.314710 5.205782 4.264099 1.429171 2.797414 24 C 5.532087 4.942393 3.759866 2.451612 2.424471 25 C 4.148439 3.759974 2.481767 3.717732 1.402771 26 C 3.850594 6.218369 5.716482 10.204302 6.706085 27 C 4.868962 7.215643 6.517551 10.423007 7.310555 28 C 6.129261 8.516675 7.876811 11.755516 8.695226 29 C 6.576942 8.977420 8.524756 12.812548 9.496180 30 C 5.864460 8.201819 7.933936 12.643488 9.045165 31 C 4.513698 6.830241 6.574564 11.407643 7.713110 32 H 6.749576 7.912686 7.012486 8.767566 7.080500 33 H 5.678260 7.569461 7.154192 11.179484 8.001801 34 H 2.417669 4.137149 3.113221 7.022363 3.709680 35 H 2.121151 4.272486 4.332195 9.781629 5.694044 36 H 3.491750 1.081029 2.215254 6.611356 2.941938 37 H 4.824047 2.747437 2.727635 4.584718 2.162935 38 H 6.862509 5.078318 4.648436 2.672486 3.409069 39 H 6.175281 5.881918 4.631204 2.673397 3.409565 40 H 3.766569 4.026119 2.681052 4.593989 2.152710 41 H 4.889528 7.112018 6.238405 9.651569 6.842452 42 H 7.644763 10.048888 9.604744 13.827890 10.568865 43 H 6.509499 8.765044 8.638584 13.543186 9.825743 44 H 3.363396 5.086496 4.956062 9.799416 6.064460 45 H 2.556562 3.872794 3.484137 8.043459 4.413187 46 H 2.756069 4.797507 4.170247 8.521531 5.052491 47 H 2.702253 4.530048 4.420437 9.434149 5.596948 48 H 3.434877 5.725760 5.397541 10.192334 6.504223 21 22 23 24 25 21 C 0.000000 22 C 1.385852 0.000000 23 C 2.411265 1.402892 0.000000 24 C 2.792959 2.430724 1.402011 0.000000 25 C 2.418338 2.792734 2.411081 1.386646 0.000000 26 C 7.968613 9.000558 8.950867 7.851098 6.650950 27 C 8.628826 9.522900 9.271810 8.060636 6.991842 28 C 10.015135 10.907332 10.631019 9.399182 8.357351 29 C 10.780905 11.774185 11.624698 10.446803 9.321685 30 C 10.267093 11.363585 11.378043 10.292887 9.074864 31 C 8.911311 10.034341 10.111421 9.077501 7.824662 32 H 7.837535 8.266213 7.988760 7.240158 6.755990 33 H 9.007195 9.962137 10.018099 9.125190 8.078817 34 H 5.032521 5.922514 5.769601 4.662368 3.472836 35 H 6.797405 8.063656 8.383834 7.524683 6.151478 36 H 2.940443 4.261606 5.278503 5.289296 4.289521 37 H 1.085502 2.135719 3.391105 3.878218 3.406149 38 H 2.149778 1.085129 2.159284 3.412534 3.877819 39 H 3.878168 3.412822 2.158628 1.085230 2.150640 40 H 3.399779 3.877408 3.396149 2.145197 1.084711 41 H 8.176891 8.954680 8.571831 7.309538 6.344384 42 H 11.859514 12.840376 12.661464 11.463806 10.362182 43 H 11.002135 12.151481 12.248857 11.208888 9.957353 44 H 7.009947 8.164513 8.484700 7.725845 6.497711 45 H 5.332000 6.429723 6.738249 6.040200 4.859281 46 H 6.416789 7.396093 7.258827 6.092433 4.864800 47 H 6.810926 7.960517 8.093159 7.111041 5.799016 48 H 7.819100 8.911937 8.891417 7.767216 6.490653 26 27 28 29 30 26 C 0.000000 27 C 1.394692 0.000000 28 C 2.409080 1.387543 0.000000 29 C 2.827130 2.431522 1.387770 0.000000 30 C 2.444949 2.789236 2.385496 1.391922 0.000000 31 C 1.396684 2.382858 2.726944 2.397664 1.386430 32 H 5.518348 5.426722 6.207961 6.995183 7.066975 33 H 3.022383 3.491621 3.860146 3.851510 3.419953 34 H 3.192786 3.611953 4.998668 5.878660 5.632330 35 H 2.760698 4.046906 5.007937 5.060946 4.100681 36 H 7.272994 8.291436 9.588167 10.019476 9.199624 37 H 8.272259 9.074465 10.447712 11.099274 10.460493 38 H 9.976173 10.541935 11.927301 12.765348 12.310415 39 H 8.077362 8.100585 9.383410 10.523634 10.512510 40 H 5.841575 6.069892 7.413375 8.424480 8.266616 41 H 2.146995 1.082959 2.149604 3.407622 3.872107 42 H 3.911559 3.408294 2.149890 1.084634 2.165523 43 H 3.413118 3.873646 3.383734 2.165634 1.084934 44 H 2.736711 3.973888 4.903701 4.955885 4.027156 45 H 3.453150 4.465933 5.684685 6.108394 5.412789 46 H 3.328825 3.684083 4.785180 5.490758 5.257557 47 H 4.009724 4.749005 5.680111 6.003608 5.435253 48 H 2.665574 3.207738 3.967393 4.284482 3.887378 31 32 33 34 35 31 C 0.000000 32 H 6.378132 0.000000 33 H 2.970500 4.162381 0.000000 34 H 4.428719 4.968640 4.920534 0.000000 35 H 2.820905 7.100097 4.720778 3.481547 0.000000 36 H 7.829634 8.717258 8.496032 5.176877 5.219575 37 H 9.080970 8.299104 9.184397 5.561413 6.814272 38 H 10.966453 9.014315 10.799574 6.944822 8.936402 39 H 9.375817 7.292946 9.403377 4.962013 8.061245 40 H 7.074629 6.411165 7.501240 2.704476 5.604466 41 H 3.371189 5.067432 4.071618 3.175140 4.530418 42 H 3.392087 7.754589 4.613949 6.933950 6.070257 43 H 2.137610 7.872232 3.950010 6.553106 4.571482 44 H 2.794463 5.162648 2.690521 3.640378 2.568290 45 H 4.095222 4.609523 3.795865 2.550815 3.052440 46 H 4.259689 7.304865 6.149525 2.620134 3.063682 47 H 4.434835 8.526804 6.746962 3.867864 2.519084 48 H 3.080949 7.769093 5.619623 3.721969 2.482512 36 37 38 39 40 36 H 0.000000 37 H 2.326213 0.000000 38 H 4.727740 2.463198 0.000000 39 H 6.303000 4.963391 4.306857 0.000000 40 H 4.756066 4.301728 4.962510 2.478218 0.000000 41 H 8.187321 8.733905 9.994749 7.247600 5.380437 42 H 11.087533 12.183786 13.835994 11.498481 9.445384 43 H 9.714366 11.112217 13.067526 11.480385 9.189343 44 H 5.973547 7.012746 8.965733 8.251895 6.073678 45 H 4.772590 5.425496 7.242034 6.625197 4.572126 46 H 5.813289 6.862408 8.427279 6.312346 3.970771 47 H 5.429367 7.011182 8.900677 7.516950 5.118101 48 H 6.730499 8.111862 9.908926 8.021593 5.637307 41 42 43 44 45 41 H 0.000000 42 H 4.293430 0.000000 43 H 4.956585 2.523828 0.000000 44 H 4.461666 5.952351 4.506353 0.000000 45 H 4.540569 7.164016 6.066058 1.773640 0.000000 46 H 3.522509 6.454828 6.092815 4.759112 4.397955 47 H 4.916879 6.927065 6.016424 4.915401 4.842471 48 H 3.563304 5.189471 4.587770 4.421925 4.744206 46 47 48 46 H 0.000000 47 H 1.776242 0.000000 48 H 1.773959 1.773539 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327439 0.0738067 0.0661741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9633478648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9089539453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000047 0.000500 -0.000878 Rot= 1.000000 -0.000026 -0.000011 -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= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2403 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2953 2747. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174866 A.U. after 8 cycles NFock= 8 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 -0.000051276 -0.000095247 -0.000023518 2 9 0.000011839 -0.000006050 -0.000007762 3 9 -0.000000338 0.000001409 0.000010295 4 8 -0.000002401 -0.000021925 0.000030688 5 7 0.000096505 0.000030807 -0.000012925 6 7 -0.000023895 -0.000051518 0.000038592 7 7 0.000001388 0.000044754 -0.000063679 8 7 0.000023344 -0.000082436 0.000005506 9 7 0.000028383 -0.000033639 0.000079026 10 6 -0.000091813 -0.000025563 0.000006550 11 6 0.000044009 0.000048359 -0.000019896 12 6 -0.000022664 0.000022575 0.000056731 13 6 0.000082360 -0.000017012 -0.000014079 14 6 -0.000153940 -0.000049498 -0.000015757 15 6 0.000033973 0.000003567 -0.000016601 16 6 0.000059264 0.000135110 0.000027125 17 6 0.000018244 0.000099399 0.000026773 18 6 -0.000040462 -0.000034527 -0.000046047 19 6 -0.000034759 0.000059729 -0.000145758 20 6 -0.000030716 0.000002314 0.000003265 21 6 -0.000027458 0.000013898 0.000047584 22 6 -0.000025347 0.000004762 0.000053587 23 6 -0.000008719 -0.000010996 0.000043046 24 6 0.000058580 -0.000021700 -0.000033887 25 6 0.000063616 -0.000021347 -0.000017356 26 6 -0.000020239 0.000043062 0.000026638 27 6 -0.000009087 0.000021309 -0.000013950 28 6 0.000066947 -0.000020604 -0.000015373 29 6 -0.000066914 0.000016317 0.000035492 30 6 0.000000163 0.000016602 -0.000034430 31 6 0.000024485 -0.000023197 0.000013260 32 1 -0.000012588 -0.000003450 0.000000676 33 1 -0.000011730 -0.000008861 0.000021602 34 1 0.000015610 0.000017969 -0.000027992 35 1 0.000000569 -0.000053931 0.000016717 36 1 0.000000758 0.000003490 0.000001478 37 1 0.000008722 -0.000012981 -0.000000459 38 1 -0.000016525 0.000005642 -0.000005444 39 1 -0.000001047 0.000001900 -0.000011083 40 1 0.000002434 -0.000003382 0.000009503 41 1 0.000007629 -0.000010870 -0.000003660 42 1 0.000003028 0.000003986 -0.000009861 43 1 0.000009335 -0.000001463 -0.000002067 44 1 0.000011810 -0.000029844 0.000018114 45 1 -0.000023875 0.000029182 -0.000021922 46 1 -0.000005371 -0.000014737 -0.000008188 47 1 0.000009822 0.000021246 -0.000002035 48 1 -0.000001651 0.000007389 0.000001481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153940 RMS 0.000038764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114875 RMS 0.000023148 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= -2.44D-06 DEPred=-2.88D-06 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 1.0607D-01 3.0736D-02 Trust test= 8.47D-01 RLast= 1.02D-02 DXMaxT set to 6.31D-02 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00231 0.00333 0.00341 0.00799 0.00957 Eigenvalues --- 0.01136 0.01206 0.01321 0.01610 0.01662 Eigenvalues --- 0.01724 0.01802 0.01882 0.02050 0.02067 Eigenvalues --- 0.02110 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 0.02367 0.02463 0.02509 0.02541 Eigenvalues --- 0.02906 0.03700 0.04549 0.04652 0.05064 Eigenvalues --- 0.05443 0.05578 0.05612 0.05639 0.05926 Eigenvalues --- 0.06813 0.08225 0.08465 0.09417 0.12619 Eigenvalues --- 0.15684 0.15967 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16018 0.16052 0.16069 0.16320 0.17528 Eigenvalues --- 0.18860 0.19607 0.21299 0.22029 0.22272 Eigenvalues --- 0.22511 0.22988 0.23240 0.23470 0.23658 Eigenvalues --- 0.23946 0.24355 0.24644 0.24969 0.24997 Eigenvalues --- 0.25000 0.25059 0.25364 0.25732 0.25946 Eigenvalues --- 0.26352 0.28013 0.29172 0.30072 0.30489 Eigenvalues --- 0.30780 0.33164 0.33813 0.34439 0.34499 Eigenvalues --- 0.34547 0.34587 0.34783 0.34946 0.35291 Eigenvalues --- 0.35360 0.35366 0.35392 0.35429 0.35441 Eigenvalues --- 0.35648 0.35883 0.35905 0.36039 0.36461 Eigenvalues --- 0.39485 0.41092 0.41508 0.41799 0.42326 Eigenvalues --- 0.42957 0.43460 0.44577 0.45371 0.46251 Eigenvalues --- 0.46560 0.46700 0.46853 0.46977 0.47567 Eigenvalues --- 0.47767 0.47888 0.48268 0.49715 0.52376 Eigenvalues --- 0.52710 0.53857 0.54278 0.56109 0.59536 Eigenvalues --- 0.63974 0.65036 1.26264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.15552164D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89760 0.09392 0.23095 -0.10691 -0.08903 RFO-DIIS coefs: 0.00340 -0.00250 -0.02371 -0.00372 Iteration 1 RMS(Cart)= 0.00183252 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27990 0.00002 -0.00024 0.00020 -0.00004 3.27986 R2 3.24126 -0.00001 0.00005 -0.00007 -0.00002 3.24124 R3 2.56247 -0.00001 0.00003 -0.00001 0.00001 2.56249 R4 2.54335 -0.00001 0.00004 -0.00007 -0.00002 2.54332 R5 2.65431 0.00001 -0.00003 0.00003 0.00000 2.65431 R6 1.84908 -0.00004 0.00012 -0.00017 -0.00005 1.84903 R7 2.54950 -0.00005 -0.00003 -0.00008 -0.00011 2.54939 R8 2.54166 0.00004 -0.00005 0.00012 0.00007 2.54173 R9 2.72493 0.00003 -0.00009 0.00014 0.00005 2.72498 R10 2.49739 -0.00002 0.00004 -0.00003 0.00000 2.49740 R11 2.56642 0.00005 -0.00006 0.00011 0.00005 2.56648 R12 2.49760 -0.00004 0.00002 -0.00007 -0.00006 2.49754 R13 2.46429 0.00004 0.00006 0.00002 0.00008 2.46437 R14 2.60049 0.00001 -0.00002 0.00000 -0.00001 2.60048 R15 2.19814 0.00008 -0.00003 0.00007 0.00004 2.19818 R16 2.04395 -0.00001 0.00001 -0.00002 -0.00002 2.04394 R17 2.04220 -0.00001 0.00002 -0.00005 -0.00003 2.04217 R18 2.93697 0.00004 -0.00020 0.00032 0.00012 2.93709 R19 2.06098 -0.00003 0.00006 -0.00012 -0.00007 2.06091 R20 2.06205 -0.00003 0.00006 -0.00011 -0.00004 2.06200 R21 2.95302 0.00011 -0.00014 0.00045 0.00032 2.95334 R22 2.87280 0.00002 -0.00006 0.00017 0.00011 2.87291 R23 2.89703 -0.00000 0.00000 0.00000 0.00001 2.89704 R24 2.83812 0.00001 -0.00000 -0.00001 -0.00001 2.83811 R25 2.06583 -0.00003 0.00005 -0.00014 -0.00009 2.06574 R26 2.06428 0.00000 -0.00000 0.00000 0.00000 2.06428 R27 2.06549 -0.00002 0.00004 -0.00009 -0.00006 2.06544 R28 2.06567 -0.00000 -0.00002 0.00002 0.00001 2.06568 R29 2.59176 0.00001 -0.00001 0.00003 0.00002 2.59179 R30 2.04285 0.00000 -0.00001 0.00002 0.00001 2.04286 R31 2.77181 0.00003 -0.00001 0.00006 0.00004 2.77186 R32 2.70074 -0.00006 0.00008 -0.00018 -0.00010 2.70064 R33 2.65135 0.00005 -0.00008 0.00017 0.00010 2.65145 R34 2.65085 0.00008 -0.00011 0.00025 0.00014 2.65099 R35 2.61888 -0.00000 0.00002 -0.00006 -0.00003 2.61885 R36 2.05130 -0.00001 0.00002 -0.00004 -0.00002 2.05128 R37 2.65108 0.00006 -0.00009 0.00021 0.00012 2.65120 R38 2.05060 -0.00000 -0.00000 0.00001 0.00000 2.05060 R39 2.64942 0.00003 -0.00006 0.00013 0.00007 2.64948 R40 2.62038 -0.00001 0.00004 -0.00007 -0.00004 2.62034 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 2.63559 0.00002 -0.00005 0.00008 0.00003 2.63562 R44 2.63935 -0.00002 0.00002 -0.00003 -0.00001 2.63934 R45 2.62208 0.00001 -0.00001 0.00005 0.00003 2.62211 R46 2.04650 0.00001 -0.00001 0.00003 0.00002 2.04651 R47 2.62251 0.00004 -0.00006 0.00012 0.00006 2.62256 R48 2.63035 -0.00003 0.00005 -0.00009 -0.00004 2.63031 R49 2.04966 0.00001 -0.00002 0.00004 0.00002 2.04968 R50 2.61997 0.00002 -0.00002 0.00003 0.00000 2.61997 R51 2.05023 -0.00001 0.00001 -0.00002 -0.00001 2.05022 A1 1.56428 -0.00000 0.00004 -0.00003 0.00001 1.56429 A2 1.85134 0.00001 -0.00003 0.00016 0.00014 1.85148 A3 1.91550 0.00005 0.00000 0.00013 0.00013 1.91562 A4 2.11149 -0.00006 0.00035 -0.00033 0.00001 2.11150 A5 2.25203 0.00001 -0.00027 0.00019 -0.00009 2.25194 A6 1.78622 -0.00006 0.00002 -0.00020 -0.00017 1.78605 A7 1.78453 -0.00005 0.00003 -0.00016 -0.00012 1.78441 A8 1.96166 -0.00002 0.00009 -0.00021 -0.00012 1.96154 A9 2.01087 0.00007 -0.00005 0.00022 0.00018 2.01105 A10 2.12142 -0.00004 0.00002 -0.00016 -0.00014 2.12128 A11 2.15087 -0.00003 0.00002 -0.00007 -0.00004 2.15082 A12 1.92760 -0.00000 -0.00001 0.00000 -0.00001 1.92759 A13 2.14403 -0.00002 0.00008 -0.00015 -0.00007 2.14396 A14 2.21153 0.00002 -0.00007 0.00015 0.00008 2.21161 A15 1.94263 -0.00005 0.00007 -0.00013 -0.00007 1.94257 A16 1.90365 0.00002 -0.00034 0.00032 -0.00002 1.90363 A17 1.86526 0.00002 0.00016 0.00008 0.00024 1.86551 A18 1.93454 0.00001 -0.00008 0.00002 -0.00005 1.93448 A19 1.91767 0.00002 0.00002 0.00005 0.00007 1.91774 A20 1.89830 -0.00002 0.00018 -0.00034 -0.00017 1.89814 A21 1.91699 0.00001 0.00000 0.00001 0.00002 1.91701 A22 1.93039 -0.00001 0.00019 -0.00021 -0.00002 1.93037 A23 1.87301 0.00000 -0.00001 0.00004 0.00003 1.87304 A24 1.91070 0.00002 -0.00004 0.00014 0.00010 1.91079 A25 1.90233 -0.00004 0.00002 -0.00017 -0.00015 1.90218 A26 1.92996 0.00002 -0.00017 0.00019 0.00002 1.92998 A27 1.93960 -0.00003 0.00008 -0.00017 -0.00010 1.93950 A28 1.91476 -0.00002 0.00029 -0.00054 -0.00025 1.91452 A29 1.88967 0.00003 -0.00025 0.00052 0.00027 1.88993 A30 1.91358 0.00005 -0.00025 0.00051 0.00026 1.91384 A31 1.90973 -0.00002 0.00003 -0.00014 -0.00011 1.90963 A32 1.89583 -0.00002 0.00011 -0.00018 -0.00008 1.89576 A33 1.92058 0.00003 -0.00009 0.00025 0.00016 1.92073 A34 1.92950 -0.00002 0.00008 -0.00022 -0.00014 1.92936 A35 1.92836 -0.00001 0.00003 -0.00007 -0.00004 1.92833 A36 1.89783 -0.00000 -0.00003 0.00004 0.00001 1.89784 A37 1.89413 -0.00000 -0.00004 0.00007 0.00003 1.89415 A38 1.89265 0.00001 0.00004 -0.00006 -0.00002 1.89264 A39 1.98184 0.00000 -0.00004 0.00010 0.00006 1.98189 A40 2.15518 -0.00005 0.00029 -0.00018 0.00011 2.15529 A41 2.14617 0.00005 -0.00025 0.00008 -0.00017 2.14600 A42 1.92649 0.00001 0.00001 -0.00005 -0.00004 1.92646 A43 2.10856 -0.00000 -0.00006 0.00003 -0.00003 2.10853 A44 2.24784 -0.00000 0.00004 0.00001 0.00004 2.24788 A45 1.99039 0.00001 -0.00010 0.00020 0.00010 1.99048 A46 2.08371 0.00000 0.00007 -0.00013 -0.00006 2.08366 A47 2.20901 -0.00001 0.00003 -0.00007 -0.00004 2.20898 A48 2.11569 -0.00001 -0.00001 -0.00001 -0.00001 2.11568 A49 2.08946 -0.00000 0.00006 -0.00011 -0.00005 2.08942 A50 2.07803 0.00001 -0.00005 0.00011 0.00006 2.07809 A51 2.10703 -0.00001 0.00004 -0.00008 -0.00004 2.10700 A52 2.09761 0.00001 -0.00006 0.00012 0.00006 2.09767 A53 2.07837 -0.00000 0.00002 -0.00004 -0.00002 2.07834 A54 2.08885 -0.00002 0.00005 -0.00011 -0.00006 2.08879 A55 2.10195 -0.00001 0.00004 -0.00010 -0.00006 2.10189 A56 2.09234 0.00003 -0.00009 0.00022 0.00012 2.09246 A57 2.09252 -0.00000 0.00006 -0.00010 -0.00004 2.09248 A58 2.09397 -0.00004 0.00006 -0.00015 -0.00009 2.09388 A59 2.09669 0.00004 -0.00012 0.00025 0.00014 2.09683 A60 2.08870 -0.00003 0.00009 -0.00018 -0.00010 2.08861 A61 2.09243 0.00003 -0.00010 0.00021 0.00011 2.09254 A62 2.10205 0.00000 0.00001 -0.00003 -0.00002 2.10204 A63 2.10701 0.00001 -0.00000 0.00000 -0.00000 2.10701 A64 2.08237 0.00000 -0.00001 0.00003 0.00002 2.08239 A65 2.09377 -0.00001 0.00001 -0.00003 -0.00002 2.09375 A66 2.09982 0.00001 -0.00003 0.00007 0.00004 2.09986 A67 2.13682 0.00000 -0.00002 0.00004 0.00002 2.13685 A68 2.04591 -0.00001 0.00004 -0.00010 -0.00006 2.04585 A69 2.09381 0.00001 -0.00005 0.00009 0.00005 2.09385 A70 2.08723 0.00000 -0.00001 -0.00001 -0.00002 2.08722 A71 2.10212 -0.00001 0.00006 -0.00008 -0.00003 2.10210 A72 2.07083 0.00000 -0.00002 0.00003 0.00001 2.07085 A73 2.07682 0.00002 -0.00005 0.00010 0.00005 2.07687 A74 2.13553 -0.00002 0.00007 -0.00014 -0.00006 2.13547 A75 2.06345 0.00001 -0.00005 0.00010 0.00005 2.06350 A76 2.09995 -0.00001 0.00004 -0.00007 -0.00003 2.09992 A77 2.11978 -0.00001 0.00001 -0.00003 -0.00001 2.11977 A78 2.08228 -0.00001 0.00002 -0.00006 -0.00004 2.08224 A79 2.11954 -0.00000 0.00001 -0.00001 0.00000 2.11954 A80 2.08136 0.00001 -0.00003 0.00007 0.00004 2.08140 A81 2.08347 -0.00001 0.00000 -0.00003 -0.00002 2.08345 A82 2.05427 -0.00001 0.00003 -0.00008 -0.00005 2.05422 A83 2.14539 0.00002 -0.00004 0.00011 0.00007 2.14546 A84 3.14218 -0.00008 0.00017 -0.00101 -0.00084 3.14134 A85 3.14209 0.00002 0.00021 0.00056 0.00077 3.14286 D1 -0.00059 0.00006 0.00075 0.00076 0.00151 0.00092 D2 3.13975 0.00003 0.00014 0.00101 0.00115 3.14089 D3 0.00880 -0.00006 -0.00072 -0.00081 -0.00153 0.00726 D4 -3.10905 -0.00002 -0.00031 -0.00019 -0.00050 -3.10955 D5 1.27530 0.00002 0.00124 -0.00030 0.00094 1.27624 D6 -0.83562 -0.00000 0.00116 -0.00034 0.00082 -0.83481 D7 -2.94223 -0.00002 0.00125 -0.00047 0.00078 -2.94145 D8 0.00881 -0.00000 -0.00018 0.00012 -0.00006 0.00875 D9 3.06082 -0.00000 0.00054 -0.00005 0.00050 3.06132 D10 -0.01056 0.00000 0.00021 -0.00006 0.00015 -0.01041 D11 3.13856 0.00000 -0.00017 0.00019 0.00001 3.13857 D12 -3.05326 0.00001 -0.00064 0.00017 -0.00047 -3.05373 D13 0.09586 0.00001 -0.00102 0.00042 -0.00061 0.09526 D14 -1.56108 -0.00000 0.00056 0.00054 0.00111 -1.55997 D15 2.58222 0.00001 0.00085 0.00038 0.00123 2.58345 D16 0.53284 0.00001 0.00073 0.00057 0.00131 0.53414 D17 1.47191 -0.00000 0.00147 0.00032 0.00179 1.47370 D18 -0.66797 0.00001 0.00176 0.00016 0.00192 -0.66606 D19 -2.71736 0.00001 0.00164 0.00035 0.00199 -2.71537 D20 -0.00455 -0.00000 0.00010 -0.00016 -0.00005 -0.00460 D21 3.12914 0.00000 0.00007 0.00004 0.00011 3.12926 D22 -0.00148 0.00000 0.00002 0.00013 0.00014 -0.00134 D23 -3.13502 -0.00000 0.00005 -0.00008 -0.00003 -3.13505 D24 0.00712 -0.00001 -0.00013 -0.00004 -0.00017 0.00695 D25 3.14083 -0.00001 0.00027 -0.00030 -0.00003 3.14080 D26 -0.00788 -0.00004 -0.00056 -0.00049 -0.00105 -0.00893 D27 3.13496 -0.00002 0.00005 -0.00073 -0.00068 3.13428 D28 0.01506 -0.00001 -0.00002 -0.00015 -0.00017 0.01489 D29 -3.13845 0.00001 0.00011 0.00015 0.00025 -3.13820 D30 0.93702 0.00000 0.00110 -0.00025 0.00085 0.93787 D31 3.05976 0.00001 0.00132 -0.00042 0.00091 3.06066 D32 -1.11043 0.00001 0.00110 -0.00020 0.00090 -1.10953 D33 3.05902 -0.00000 0.00066 0.00009 0.00075 3.05977 D34 -1.10142 0.00000 0.00088 -0.00008 0.00080 -1.10062 D35 1.01158 0.00001 0.00066 0.00013 0.00079 1.01237 D36 -1.12559 -0.00001 0.00085 -0.00030 0.00055 -1.12504 D37 0.99715 -0.00000 0.00106 -0.00046 0.00060 0.99775 D38 3.11015 0.00000 0.00085 -0.00025 0.00059 3.11074 D39 -1.03862 -0.00002 0.00029 -0.00001 0.00028 -1.03835 D40 1.08043 0.00002 0.00022 0.00015 0.00037 1.08081 D41 -3.13645 0.00000 0.00037 -0.00007 0.00030 -3.13615 D42 3.12991 -0.00003 0.00019 0.00001 0.00020 3.13011 D43 -1.03422 0.00001 0.00012 0.00018 0.00030 -1.03392 D44 1.03208 -0.00001 0.00027 -0.00004 0.00022 1.03231 D45 1.03373 -0.00001 0.00030 0.00002 0.00032 1.03404 D46 -3.13040 0.00003 0.00023 0.00019 0.00041 -3.12999 D47 -1.06410 0.00001 0.00037 -0.00004 0.00034 -1.06376 D48 -0.03521 0.00001 0.00024 0.00012 0.00036 -0.03485 D49 -3.13732 0.00001 0.00025 -0.00004 0.00021 -3.13710 D50 2.03992 -0.00000 0.00025 0.00006 0.00031 2.04023 D51 -1.06219 -0.00000 0.00026 -0.00009 0.00017 -1.06203 D52 -2.14208 0.00000 0.00011 0.00024 0.00035 -2.14173 D53 1.03899 0.00000 0.00012 0.00009 0.00020 1.03920 D54 1.00426 -0.00000 -0.00028 0.00061 0.00032 1.00458 D55 3.10091 0.00000 -0.00033 0.00067 0.00034 3.10125 D56 -1.08705 -0.00001 -0.00020 0.00041 0.00021 -1.08684 D57 -1.11549 0.00001 -0.00053 0.00105 0.00052 -1.11497 D58 0.98116 0.00001 -0.00057 0.00111 0.00054 0.98170 D59 3.07638 -0.00000 -0.00044 0.00085 0.00041 3.07679 D60 3.09015 0.00001 -0.00053 0.00105 0.00052 3.09067 D61 -1.09639 0.00001 -0.00057 0.00112 0.00054 -1.09584 D62 0.99884 -0.00000 -0.00044 0.00086 0.00041 0.99925 D63 2.34114 0.00001 -0.00138 -0.00008 -0.00146 2.33967 D64 -0.80182 -0.00001 -0.00205 0.00018 -0.00187 -0.80369 D65 -1.80743 0.00000 -0.00126 -0.00031 -0.00158 -1.80901 D66 1.33279 -0.00002 -0.00193 -0.00005 -0.00198 1.33081 D67 0.27866 0.00000 -0.00131 -0.00029 -0.00160 0.27706 D68 -2.86430 -0.00003 -0.00197 -0.00003 -0.00200 -2.86631 D69 -0.01518 0.00005 0.00058 0.00072 0.00130 -0.01388 D70 3.13934 0.00003 0.00044 0.00040 0.00084 3.14018 D71 3.10025 0.00001 0.00013 0.00003 0.00016 3.10041 D72 -0.02841 -0.00001 -0.00002 -0.00029 -0.00031 -0.02872 D73 2.85288 -0.00000 -0.00004 0.00031 0.00028 2.85316 D74 -0.28675 -0.00000 -0.00008 0.00043 0.00035 -0.28640 D75 -0.30226 0.00001 0.00011 0.00066 0.00077 -0.30150 D76 2.84129 0.00001 0.00006 0.00077 0.00083 2.84213 D77 3.13243 0.00000 -0.00001 0.00002 0.00001 3.13244 D78 -0.02936 0.00000 -0.00008 0.00019 0.00011 -0.02925 D79 -0.01111 -0.00000 0.00003 -0.00009 -0.00006 -0.01117 D80 3.11028 0.00000 -0.00003 0.00008 0.00004 3.11032 D81 -3.13583 -0.00000 0.00002 -0.00007 -0.00004 -3.13587 D82 -0.00276 -0.00000 0.00001 -0.00002 -0.00002 -0.00278 D83 0.00768 -0.00000 -0.00002 0.00005 0.00003 0.00771 D84 3.14075 -0.00000 -0.00004 0.00009 0.00005 3.14080 D85 0.00689 0.00000 -0.00003 0.00008 0.00006 0.00695 D86 3.13831 0.00000 -0.00004 0.00011 0.00007 3.13838 D87 -3.11472 -0.00000 0.00004 -0.00009 -0.00004 -3.11476 D88 0.01670 -0.00000 0.00003 -0.00005 -0.00003 0.01667 D89 3.13873 -0.00000 -0.00001 0.00000 -0.00001 3.13872 D90 0.00085 -0.00000 0.00001 -0.00003 -0.00003 0.00082 D91 0.00725 -0.00000 0.00000 -0.00003 -0.00002 0.00723 D92 -3.13063 -0.00000 0.00002 -0.00006 -0.00004 -3.13067 D93 3.14108 0.00000 0.00002 -0.00005 -0.00002 3.14106 D94 0.00314 0.00000 0.00000 -0.00000 0.00000 0.00314 D95 -0.00422 0.00000 0.00001 -0.00001 -0.00000 -0.00423 D96 3.14102 0.00000 -0.00001 0.00003 0.00002 3.14104 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13312 0.00000 0.00002 -0.00004 -0.00002 -3.13314 D99 3.13782 -0.00000 0.00002 -0.00004 -0.00002 3.13780 D100 0.00480 -0.00000 0.00004 -0.00008 -0.00005 0.00476 D101 -3.10335 0.00000 -0.00017 0.00008 -0.00009 -3.10345 D102 0.03151 0.00000 -0.00013 0.00015 0.00001 0.03152 D103 0.00076 0.00000 -0.00018 0.00023 0.00005 0.00081 D104 3.13563 0.00000 -0.00015 0.00030 0.00015 3.13578 D105 -0.02819 0.00000 0.00002 0.00021 0.00023 -0.02796 D106 3.10205 -0.00000 0.00024 -0.00016 0.00008 3.10213 D107 -3.13145 -0.00000 0.00003 0.00005 0.00008 -3.13137 D108 -0.00121 -0.00000 0.00026 -0.00032 -0.00006 -0.00127 D109 3.13950 0.00000 0.00007 -0.00007 -0.00001 3.13949 D110 0.00034 -0.00000 0.00001 -0.00004 -0.00003 0.00031 D111 0.00470 -0.00000 0.00003 -0.00014 -0.00011 0.00458 D112 -3.13447 -0.00000 -0.00002 -0.00011 -0.00013 -3.13460 D113 -3.14019 -0.00000 0.00004 -0.00004 -0.00000 -3.14019 D114 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D115 -0.00103 0.00000 0.00009 -0.00008 0.00001 -0.00101 D116 3.13986 0.00000 0.00005 -0.00004 0.00002 3.13987 D117 0.00059 -0.00000 -0.00002 -0.00000 -0.00003 0.00056 D118 3.14125 -0.00000 -0.00001 -0.00004 -0.00005 3.14120 D119 -3.14028 -0.00000 0.00001 -0.00004 -0.00003 -3.14031 D120 0.00038 -0.00000 0.00003 -0.00008 -0.00005 0.00032 D121 3.13095 0.00000 0.00007 -0.00016 -0.00009 3.13086 D122 0.00053 0.00000 -0.00015 0.00021 0.00005 0.00059 D123 -0.00973 0.00000 0.00005 -0.00012 -0.00007 -0.00979 D124 -3.14015 0.00000 -0.00017 0.00025 0.00008 -3.14007 Item Value Threshold Converged? Maximum Force 0.000115 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.008960 0.000006 NO RMS Displacement 0.001833 0.000004 NO Predicted change in Energy=-5.536518D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996470 7.980115 6.702895 2 9 0 -2.018431 10.796717 2.824818 3 9 0 2.457601 9.481410 0.049189 4 8 0 1.048890 8.394731 4.501911 5 7 0 1.084651 11.155003 5.099288 6 7 0 2.103288 10.869566 5.936495 7 7 0 2.711542 12.477067 4.464487 8 7 0 -0.529041 7.362037 6.475283 9 7 0 3.815730 4.270494 11.914865 10 6 0 3.051364 11.689307 5.517315 11 6 0 1.465510 12.105694 4.227375 12 6 0 -0.145035 10.403130 5.143040 13 6 0 -0.085084 9.167487 4.202156 14 6 0 -1.387791 8.320646 4.370344 15 6 0 -1.375425 7.098216 3.445277 16 6 0 -1.519447 7.872639 5.797770 17 6 0 -2.201874 7.294584 8.059559 18 6 0 -0.887986 7.035979 7.763125 19 6 0 3.017475 4.742466 11.212632 20 6 0 0.112535 6.452945 8.663427 21 6 0 -0.088875 6.421312 10.051621 22 6 0 0.858494 5.858202 10.891821 23 6 0 2.035897 5.321098 10.350041 24 6 0 2.253019 5.355006 8.965323 25 6 0 1.296153 5.917358 8.134120 26 6 0 0.059797 9.645675 2.766329 27 6 0 1.200098 9.326060 2.029599 28 6 0 1.345541 9.804133 0.735144 29 6 0 0.387958 10.603353 0.126642 30 6 0 -0.755090 10.928708 0.851190 31 6 0 -0.898221 10.449342 2.144214 32 1 0 4.021396 11.723589 5.994525 33 1 0 0.811534 12.491594 3.458449 34 1 0 0.855204 7.946817 5.350000 35 1 0 -2.243306 8.954669 4.123220 36 1 0 -2.739964 7.101123 8.976983 37 1 0 -0.984710 6.856590 10.483243 38 1 0 0.699204 5.838950 11.965025 39 1 0 3.165444 4.938839 8.550557 40 1 0 1.455656 5.939048 7.061425 41 1 0 1.970170 8.709631 2.476618 42 1 0 0.536359 10.960272 -0.886788 43 1 0 -1.536481 11.550157 0.426573 44 1 0 -0.973194 11.058355 4.870622 45 1 0 -0.280607 10.077080 6.175490 46 1 0 -0.495546 6.483600 3.648584 47 1 0 -2.271085 6.491165 3.599845 48 1 0 -1.346201 7.411057 2.398295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.891758 0.000000 3 F 8.733418 5.428537 0.000000 4 O 4.623978 4.241537 4.795006 0.000000 5 N 5.413596 3.864027 5.494490 2.824401 0.000000 6 N 5.911331 5.164922 6.059117 3.048704 1.349078 7 N 7.603582 5.280600 5.341658 4.408093 2.190343 8 N 2.553828 5.228882 7.396382 2.729563 4.345567 9 N 9.345158 12.619746 13.030442 8.922814 10.065154 10 C 7.193052 5.809396 5.926868 3.986876 2.080429 11 C 6.561849 3.977240 5.032729 3.744354 1.345027 12 C 4.053989 3.006440 5.794015 2.422844 1.441997 13 C 4.017427 2.879111 4.879645 1.404600 2.474540 14 C 2.853875 2.986183 5.899728 2.441354 3.831176 15 C 3.744009 3.804910 5.648462 2.945289 5.024465 16 C 1.735627 4.199721 7.172952 2.923727 4.247719 17 C 1.715189 6.300881 9.521499 4.943141 5.870884 18 C 2.541886 6.309353 8.756592 4.029045 5.287124 19 C 8.184597 11.505205 12.140573 7.889749 9.068043 20 C 3.980181 7.582791 9.427409 4.686737 5.979753 21 C 4.700845 8.665682 10.765565 5.999014 6.950582 22 C 6.075389 9.886464 11.543286 6.877585 7.852431 23 C 6.759937 10.151303 11.117265 6.679971 7.906308 24 C 6.290224 9.250044 9.826826 5.532802 7.067621 25 C 4.972925 7.936202 8.911652 4.403573 6.057051 26 C 5.254656 2.376416 3.627575 2.356993 2.961604 27 C 6.423585 3.626864 2.351058 2.646236 3.575102 28 C 7.602247 4.082679 1.345868 4.032735 4.575879 29 C 7.847473 3.620532 2.355457 4.945485 5.051427 30 C 6.925348 2.347053 3.613760 4.796160 4.634889 31 C 5.592969 1.356009 4.072784 3.683938 3.627975 32 H 7.985351 6.883724 6.543688 4.705846 3.122373 33 H 6.736525 3.358988 4.836714 4.234317 2.133875 34 H 4.082502 4.770352 5.746412 0.978466 3.226137 35 H 2.858625 2.264853 6.242893 3.360876 4.107247 36 H 2.451509 7.212985 10.601224 6.004589 6.789561 37 H 4.427247 8.674368 11.296401 6.502133 7.193440 38 H 6.777360 10.747483 12.583585 7.896351 8.691796 39 H 7.115644 9.693884 9.664846 5.728396 7.408215 40 H 4.910796 7.322231 7.919828 3.570286 5.585142 41 H 6.562098 4.515098 2.593385 2.247161 3.693560 42 H 8.886254 4.508849 2.598895 5.990223 6.014288 43 H 7.366749 2.559595 4.513848 5.766215 5.372220 44 H 4.114174 2.312205 6.123997 3.364471 2.072765 45 H 3.471502 3.842514 6.736778 2.720060 2.045497 46 H 4.221729 4.647660 5.537471 2.601129 5.140386 47 H 3.517396 4.382041 6.626401 3.931859 5.938071 48 H 4.645083 3.478003 4.926821 3.336056 5.217426 6 7 8 9 10 6 N 0.000000 7 N 2.262928 0.000000 8 N 4.418394 6.380299 0.000000 9 N 9.067586 11.138905 7.617330 0.000000 10 C 1.321566 1.358120 5.697567 9.826072 0.000000 11 C 2.203602 1.321641 5.615479 11.225479 2.086206 12 C 2.429422 3.594675 3.342241 9.957635 3.465733 13 C 3.270165 4.340882 2.936640 9.933920 4.233973 14 C 4.597549 5.838598 2.467216 10.019988 5.689421 15 C 5.703568 6.831846 3.157040 10.328505 6.705812 16 C 4.703725 6.393721 1.304088 8.880226 5.961369 17 C 5.985174 7.995269 2.304962 7.760158 7.305690 18 C 5.194294 7.310476 1.376115 6.856369 6.497354 19 C 8.137242 10.269134 6.471661 1.163228 8.983117 20 C 5.559298 7.789479 2.454799 5.389675 6.778955 21 C 6.444129 8.702332 3.724097 4.831525 7.627110 22 C 7.156712 9.410302 4.867502 3.508943 8.227745 23 C 7.090093 9.290002 5.075242 2.592344 8.058567 24 C 6.293377 8.437507 4.238906 3.509705 7.255997 25 C 5.477718 7.648485 2.858351 4.832645 6.576005 26 C 3.965315 4.234652 4.395233 11.255901 4.549047 27 C 4.296743 4.259341 5.158625 11.406960 4.601769 28 C 5.363151 4.787331 6.513608 12.716491 5.415983 29 C 6.063631 5.265619 7.186951 13.813650 6.110023 30 C 5.833880 5.241266 6.663532 13.697777 6.069623 31 C 4.854590 4.746128 5.331595 12.484595 5.339901 32 H 2.100443 2.150457 6.321451 9.520574 1.081605 33 H 3.231148 2.149966 6.100064 12.170564 3.146336 34 H 3.231742 4.975268 1.877329 8.085636 4.342505 35 H 5.084061 6.088864 3.317738 10.925344 6.120071 36 H 6.848563 8.887199 3.348844 7.721446 8.158444 37 H 6.805338 9.026487 4.065323 5.637523 8.019070 38 H 7.976322 10.216270 5.828005 3.489312 9.018442 39 H 6.567725 8.586436 4.881379 3.491149 7.401513 40 H 5.098520 7.146120 2.511469 5.648885 6.164093 41 H 4.080906 4.323752 4.904221 10.592098 4.392412 42 H 7.001478 5.972289 8.263321 14.811810 6.918763 43 H 6.638551 5.933769 7.425778 14.615762 6.854439 44 H 3.261360 3.969253 4.054007 10.891749 4.124728 45 H 2.523511 4.200051 2.742818 9.134377 3.759588 46 H 5.587949 6.846368 2.960237 9.582085 6.570549 47 H 6.615548 7.836147 3.472936 10.541359 7.682827 48 H 6.031510 6.811672 4.158363 11.272700 6.882607 11 12 13 14 15 11 C 0.000000 12 C 2.516152 0.000000 13 C 3.322354 1.554243 0.000000 14 C 4.742188 2.545239 1.562841 0.000000 15 C 5.810113 3.913913 2.553375 1.533048 0.000000 16 C 5.412472 2.953144 2.505995 1.501861 2.480865 17 C 7.161152 4.732834 4.782063 3.914823 4.691820 18 C 6.613809 4.330650 4.227112 3.662122 4.345719 19 C 10.267401 8.881697 8.851749 8.889693 9.229243 20 C 7.311816 5.297492 5.225967 4.916284 5.464383 21 C 8.285538 6.320775 6.462023 6.129565 6.764406 22 C 9.155023 7.396750 7.522853 7.323871 7.872677 23 C 9.156588 7.595812 7.555776 7.515031 7.903861 24 C 8.284932 6.770825 6.533720 6.569958 6.831932 25 C 7.320303 5.580836 5.285026 5.210121 5.524219 26 C 3.187849 2.502889 1.520281 2.534576 3.001729 27 C 3.553453 3.558508 2.529198 3.631407 3.687920 28 C 4.184167 4.691499 3.804232 4.783985 4.697921 29 C 4.498239 5.048606 4.346871 5.135469 5.138954 30 C 4.208918 4.366735 3.844448 4.425691 4.667630 31 C 3.559535 3.092310 2.557238 3.118762 3.626366 32 H 3.130715 4.452841 5.158433 6.593731 7.551054 33 H 1.080672 2.848606 3.522316 4.802644 5.819921 34 H 4.350749 2.660223 1.921386 2.475985 3.053489 35 H 4.867763 2.746054 2.170125 1.093142 2.158527 36 H 8.080254 5.686477 5.840995 4.953456 5.697520 37 H 8.525992 6.465351 6.752898 6.298688 7.052943 38 H 9.986517 8.251300 8.482712 8.257938 8.858664 39 H 8.540695 7.240781 6.881569 7.045761 7.165632 40 H 6.786711 5.115705 4.579532 4.582479 4.736582 41 H 3.853968 3.801557 2.722349 3.874714 3.837703 42 H 5.322592 6.093729 5.431171 6.189299 6.110416 43 H 4.875107 5.049441 4.694539 5.099527 5.381291 44 H 2.730927 1.090586 2.193392 2.813755 4.228013 45 H 3.310491 1.091165 2.181659 2.751266 4.186444 46 H 5.982364 4.209391 2.770951 2.166051 1.092370 47 H 6.773394 4.712219 3.507717 2.172758 1.092982 48 H 5.769823 4.234256 2.815914 2.172109 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.227412 1.371514 0.000000 19 C 7.726732 6.610354 5.693147 0.000000 20 C 3.590388 2.535646 1.466804 4.226448 0.000000 21 C 4.716793 3.032438 2.500722 3.716972 1.403086 22 C 5.971760 4.410300 3.771749 2.451323 2.424028 23 C 6.314586 5.205733 4.264040 1.429117 2.797332 24 C 5.532032 4.942514 3.759902 2.451529 2.424518 25 C 4.148405 3.760120 2.481817 3.717601 1.402844 26 C 3.850624 6.217803 5.716361 10.204380 6.706122 27 C 4.869032 7.215312 6.517506 10.423065 7.310626 28 C 6.129356 8.516399 7.876791 11.755577 8.695311 29 C 6.576981 8.976990 8.524674 12.812632 9.496233 30 C 5.864507 8.201257 7.933842 12.643627 9.045234 31 C 4.513733 6.829591 6.574443 11.407774 7.713167 32 H 6.750517 7.912619 7.014533 8.773402 7.083920 33 H 5.678084 7.567017 7.154183 11.182241 8.002854 34 H 2.417637 4.136767 3.113119 7.022374 3.709718 35 H 2.121055 4.272278 4.332109 9.781525 5.694039 36 H 3.491746 1.081034 2.215291 6.611316 2.941972 37 H 4.824102 2.747284 2.727742 4.584650 2.163009 38 H 6.862459 5.078168 4.648442 2.672592 3.409064 39 H 6.175210 5.882067 4.631235 2.673406 3.409620 40 H 3.766542 4.026322 2.681100 4.593866 2.152783 41 H 4.889584 7.111789 6.238375 9.651590 6.842518 42 H 7.644811 10.048498 9.604678 13.827980 10.568928 43 H 6.509545 8.764423 8.638480 13.543347 9.825812 44 H 3.362555 5.083792 4.955133 9.799846 6.064154 45 H 2.556747 3.870822 3.483933 8.044144 4.413473 46 H 2.756230 4.798537 4.169962 8.519841 5.051668 47 H 2.702648 4.532033 4.420711 9.432992 5.596692 48 H 3.435040 5.726749 5.397410 10.190956 6.503673 21 22 23 24 25 21 C 0.000000 22 C 1.385834 0.000000 23 C 2.411260 1.402955 0.000000 24 C 2.793119 2.430905 1.402046 0.000000 25 C 2.418487 2.792841 2.411027 1.386626 0.000000 26 C 7.968319 9.000361 8.950957 7.851598 6.651474 27 C 8.628548 9.522694 9.271894 8.061152 6.992400 28 C 10.014878 10.907138 10.631107 9.399686 8.357889 29 C 10.780633 11.773994 11.624792 10.447291 9.322182 30 C 10.266859 11.363448 11.378183 10.293397 9.075368 31 C 8.911069 10.034203 10.111554 9.078001 7.825160 32 H 7.840185 8.269838 7.994036 7.246492 6.761445 33 H 9.007163 9.962886 10.020434 9.128769 8.081914 34 H 5.032265 5.922339 5.769648 4.662824 3.473394 35 H 6.797456 8.063698 8.383776 7.524658 6.151451 36 H 2.940283 4.261497 5.278505 5.289512 4.289750 37 H 1.085489 2.135677 3.391098 3.878366 3.406299 38 H 2.149727 1.085132 2.159419 3.412733 3.877928 39 H 3.878338 3.413028 2.158736 1.085239 2.150620 40 H 3.399915 3.877508 3.396106 2.145163 1.084706 41 H 8.176597 8.954447 8.571888 7.310049 6.344953 42 H 11.859253 12.840191 12.661565 11.464294 10.362676 43 H 11.001916 12.151365 12.249011 11.209391 9.957837 44 H 7.009061 8.164037 8.484973 7.726785 6.498477 45 H 5.331585 6.429639 6.738874 6.041557 4.860627 46 H 6.416241 7.395203 7.257351 6.090653 4.863214 47 H 6.811192 7.960391 8.092236 7.109623 5.797766 48 H 7.818814 8.911342 8.890262 7.765796 6.489442 26 27 28 29 30 26 C 0.000000 27 C 1.394709 0.000000 28 C 2.409141 1.387560 0.000000 29 C 2.827151 2.431521 1.387802 0.000000 30 C 2.444989 2.789245 2.385537 1.391899 0.000000 31 C 1.396676 2.382823 2.726948 2.397618 1.386431 32 H 5.516634 5.424805 6.205288 6.992057 7.064033 33 H 3.023804 3.494739 3.863159 3.853025 3.419755 34 H 3.192828 3.611970 4.998695 5.878688 5.632407 35 H 2.760964 4.047000 5.008041 5.061061 4.100951 36 H 7.272250 8.290993 9.587780 10.018884 9.198839 37 H 8.271684 9.073906 10.447177 11.098722 10.459986 38 H 9.975771 10.541514 11.926888 12.764941 12.310074 39 H 8.078159 8.101431 9.384232 10.524424 10.513295 40 H 5.842547 6.070950 7.414367 8.425374 8.267473 41 H 2.147006 1.082968 2.149611 3.407633 3.872125 42 H 3.911590 3.408301 2.149906 1.084645 2.165503 43 H 3.413152 3.873650 3.383765 2.165608 1.084929 44 H 2.736930 3.974350 4.904262 4.956320 4.027433 45 H 3.453167 4.465975 5.684736 6.108396 5.412816 46 H 3.329489 3.684549 4.785778 5.491540 5.258494 47 H 4.009825 4.748833 5.679987 6.003644 5.435543 48 H 2.665670 3.207306 3.967160 4.284678 3.888034 31 32 33 34 35 31 C 0.000000 32 H 6.375832 0.000000 33 H 2.970062 4.162299 0.000000 34 H 4.428791 4.970332 4.922892 0.000000 35 H 2.821305 7.100366 4.720573 3.481597 0.000000 36 H 7.828749 8.716549 8.492616 5.176430 5.219321 37 H 9.080459 8.300444 9.183000 5.560941 6.814388 38 H 10.966120 9.017361 10.799635 6.944494 8.936441 39 H 9.376579 7.300601 9.408218 4.962731 8.061189 40 H 7.075482 6.417337 7.505477 2.705670 5.604403 41 H 3.371165 5.066275 4.075496 3.175116 4.530421 42 H 3.392056 7.751168 4.615382 6.933982 6.070351 43 H 2.137630 7.869064 3.948639 6.553194 4.571800 44 H 2.794605 5.162522 2.689547 3.640674 2.568519 45 H 4.095267 4.609878 3.795387 2.551376 3.053491 46 H 4.260561 7.305046 6.151471 2.619226 3.063678 47 H 4.435175 8.526903 6.747420 3.867253 2.518639 48 H 3.081625 7.768005 5.620640 3.720992 2.482518 36 37 38 39 40 36 H 0.000000 37 H 2.325840 0.000000 38 H 4.727510 2.463095 0.000000 39 H 6.303265 4.963549 4.307101 0.000000 40 H 4.756364 4.301873 4.962613 2.478166 0.000000 41 H 8.187026 8.733334 9.994300 7.248468 5.381572 42 H 11.086988 12.183245 13.835590 11.499271 9.446263 43 H 9.713484 11.111734 13.067212 11.481147 9.190140 44 H 5.970205 7.011167 8.964912 8.253406 6.075050 45 H 4.770022 5.424394 7.241581 6.627045 4.574144 46 H 5.814687 6.862286 8.426517 6.310189 3.968780 47 H 5.431897 7.012094 8.900800 7.514993 5.116245 48 H 6.731847 8.111997 9.908457 8.019796 5.635778 41 42 43 44 45 41 H 0.000000 42 H 4.293448 0.000000 43 H 4.956598 2.523796 0.000000 44 H 4.462191 5.952827 4.506521 0.000000 45 H 4.540657 7.164024 6.066071 1.773487 0.000000 46 H 3.522567 6.455619 6.093840 4.759191 4.398244 47 H 4.916450 6.927087 6.016868 4.915142 4.843009 48 H 3.562407 5.189675 4.588686 4.422026 4.744509 46 47 48 46 H 0.000000 47 H 1.776224 0.000000 48 H 1.773982 1.773509 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327696 0.0737874 0.0661753 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9250110053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8706166241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000518 0.000538 -0.000646 Rot= 1.000000 -0.000019 0.000005 0.000018 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 2238. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3114 1506. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2238. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174909 A.U. after 8 cycles NFock= 8 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 -0.000014497 0.000032895 0.000012385 2 9 0.000005604 -0.000017932 -0.000006086 3 9 0.000000159 0.000002464 0.000005170 4 8 -0.000022595 -0.000014438 0.000003712 5 7 -0.000016206 0.000034605 -0.000022389 6 7 0.000001369 0.000012101 0.000003834 7 7 0.000000477 0.000018409 -0.000008751 8 7 -0.000014571 -0.000002657 0.000017065 9 7 0.000030753 0.000002808 0.000027960 10 6 0.000002192 -0.000031102 0.000024658 11 6 0.000013390 -0.000002901 -0.000012139 12 6 -0.000008556 -0.000020970 0.000017840 13 6 0.000042391 0.000012477 -0.000021512 14 6 -0.000084062 -0.000052370 -0.000017624 15 6 0.000035900 0.000014970 -0.000005906 16 6 0.000064895 -0.000001414 -0.000023456 17 6 -0.000006790 -0.000014432 -0.000021991 18 6 0.000001052 0.000006356 0.000004697 19 6 -0.000044562 -0.000008282 -0.000039282 20 6 -0.000004158 0.000007663 0.000007105 21 6 -0.000010211 -0.000001482 -0.000007936 22 6 0.000016235 -0.000007654 0.000020865 23 6 0.000001500 0.000013544 0.000010454 24 6 0.000024866 -0.000010279 0.000003904 25 6 0.000004022 0.000002432 -0.000000892 26 6 -0.000018048 0.000012626 0.000023139 27 6 -0.000005116 0.000013515 -0.000012506 28 6 0.000031248 -0.000010149 0.000007943 29 6 -0.000030540 0.000004583 0.000014271 30 6 0.000005849 0.000008096 -0.000024314 31 6 0.000008172 -0.000009586 0.000033547 32 1 -0.000001902 0.000004319 0.000001398 33 1 -0.000014955 -0.000002711 0.000012476 34 1 0.000009083 0.000017380 -0.000009774 35 1 0.000000633 -0.000008234 0.000001120 36 1 0.000001796 -0.000008517 -0.000005869 37 1 0.000001684 -0.000008433 -0.000002879 38 1 -0.000001149 0.000000506 -0.000006573 39 1 -0.000004381 0.000004724 0.000002741 40 1 -0.000005235 0.000001188 0.000003933 41 1 0.000006468 -0.000004902 -0.000003347 42 1 0.000002550 0.000002876 -0.000003821 43 1 0.000005419 -0.000001228 -0.000001087 44 1 0.000002860 -0.000009111 0.000004193 45 1 -0.000004135 0.000015265 -0.000003133 46 1 -0.000006493 -0.000006923 -0.000006340 47 1 -0.000003624 0.000002767 -0.000001825 48 1 0.000001217 0.000007137 0.000005022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084062 RMS 0.000017317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054271 RMS 0.000009963 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= -4.26D-07 DEPred=-5.54D-07 R= 7.69D-01 Trust test= 7.69D-01 RLast= 7.72D-03 DXMaxT set to 6.31D-02 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00212 0.00325 0.00370 0.00812 0.00973 Eigenvalues --- 0.01136 0.01201 0.01314 0.01609 0.01680 Eigenvalues --- 0.01783 0.01802 0.01892 0.02049 0.02066 Eigenvalues --- 0.02126 0.02133 0.02157 0.02170 0.02173 Eigenvalues --- 0.02181 0.02186 0.02201 0.02204 0.02211 Eigenvalues --- 0.02217 0.02231 0.02235 0.02245 0.02246 Eigenvalues --- 0.02294 0.02369 0.02462 0.02509 0.02541 Eigenvalues --- 0.03009 0.04428 0.04569 0.04901 0.05050 Eigenvalues --- 0.05440 0.05556 0.05628 0.05640 0.05974 Eigenvalues --- 0.06809 0.08192 0.08358 0.09424 0.12604 Eigenvalues --- 0.15641 0.15863 0.15977 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16026 0.16136 0.16323 0.16951 Eigenvalues --- 0.18842 0.19556 0.21358 0.21998 0.22043 Eigenvalues --- 0.22477 0.22892 0.23287 0.23546 0.23761 Eigenvalues --- 0.24011 0.24410 0.24661 0.24969 0.24984 Eigenvalues --- 0.25000 0.25055 0.25232 0.25750 0.25883 Eigenvalues --- 0.26608 0.28123 0.29172 0.30108 0.30616 Eigenvalues --- 0.31129 0.33145 0.33896 0.34443 0.34490 Eigenvalues --- 0.34530 0.34603 0.34746 0.34985 0.35281 Eigenvalues --- 0.35360 0.35389 0.35394 0.35429 0.35433 Eigenvalues --- 0.35644 0.35881 0.35913 0.36066 0.36411 Eigenvalues --- 0.39502 0.40996 0.41531 0.41832 0.42327 Eigenvalues --- 0.42885 0.43474 0.44553 0.45371 0.46108 Eigenvalues --- 0.46555 0.46781 0.46891 0.47088 0.47450 Eigenvalues --- 0.47773 0.47844 0.48917 0.49676 0.52339 Eigenvalues --- 0.52719 0.53791 0.54254 0.56111 0.59692 Eigenvalues --- 0.63904 0.65356 1.25941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.42536953D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03934 0.17261 -0.06926 -0.13990 -0.06068 RFO-DIIS coefs: -0.01777 0.03122 0.01940 0.00930 0.01574 Iteration 1 RMS(Cart)= 0.00092671 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27986 0.00002 0.00007 -0.00000 0.00007 3.27993 R2 3.24124 -0.00000 -0.00004 0.00002 -0.00001 3.24122 R3 2.56249 -0.00001 -0.00000 -0.00001 -0.00001 2.56248 R4 2.54332 -0.00000 -0.00002 -0.00001 -0.00003 2.54329 R5 2.65431 -0.00001 -0.00002 -0.00003 -0.00004 2.65427 R6 1.84903 -0.00002 -0.00005 -0.00002 -0.00006 1.84897 R7 2.54939 0.00001 0.00007 -0.00009 -0.00001 2.54938 R8 2.54173 -0.00000 -0.00003 0.00005 0.00002 2.54175 R9 2.72498 0.00001 0.00007 -0.00005 0.00002 2.72500 R10 2.49740 -0.00001 0.00001 -0.00003 -0.00002 2.49738 R11 2.56648 0.00002 0.00002 0.00004 0.00005 2.56653 R12 2.49754 0.00001 0.00010 -0.00011 -0.00001 2.49753 R13 2.46437 0.00001 0.00003 -0.00001 0.00002 2.46439 R14 2.60048 0.00001 0.00003 -0.00002 0.00001 2.60049 R15 2.19818 0.00004 0.00002 0.00001 0.00003 2.19821 R16 2.04394 0.00000 0.00003 -0.00004 -0.00000 2.04393 R17 2.04217 -0.00000 -0.00002 0.00001 -0.00001 2.04217 R18 2.93709 0.00001 0.00016 -0.00009 0.00006 2.93716 R19 2.06091 -0.00001 -0.00006 0.00002 -0.00003 2.06087 R20 2.06200 -0.00001 -0.00005 0.00002 -0.00003 2.06198 R21 2.95334 0.00003 0.00026 -0.00008 0.00018 2.95352 R22 2.87291 -0.00003 0.00010 -0.00015 -0.00005 2.87287 R23 2.89704 -0.00002 -0.00001 -0.00004 -0.00004 2.89700 R24 2.83811 -0.00000 0.00016 -0.00016 -0.00000 2.83810 R25 2.06574 -0.00000 -0.00005 0.00002 -0.00003 2.06571 R26 2.06428 -0.00000 0.00000 -0.00001 -0.00001 2.06427 R27 2.06544 0.00000 -0.00005 0.00005 -0.00001 2.06543 R28 2.06568 -0.00000 0.00003 -0.00004 -0.00001 2.06568 R29 2.59179 -0.00000 -0.00001 0.00001 0.00000 2.59179 R30 2.04286 -0.00000 0.00002 -0.00003 -0.00001 2.04285 R31 2.77186 0.00002 -0.00001 0.00006 0.00006 2.77191 R32 2.70064 -0.00001 -0.00008 0.00003 -0.00005 2.70059 R33 2.65145 0.00000 0.00009 -0.00006 0.00003 2.65148 R34 2.65099 0.00001 0.00013 -0.00008 0.00005 2.65104 R35 2.61885 0.00002 -0.00006 0.00008 0.00002 2.61886 R36 2.05128 -0.00001 -0.00001 -0.00001 -0.00002 2.05126 R37 2.65120 -0.00001 0.00012 -0.00010 0.00002 2.65122 R38 2.05060 -0.00001 0.00001 -0.00003 -0.00001 2.05059 R39 2.64948 -0.00000 0.00007 -0.00005 0.00001 2.64950 R40 2.62034 0.00001 -0.00006 0.00007 0.00001 2.62035 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 2.63562 0.00001 0.00005 -0.00002 0.00003 2.63564 R44 2.63934 -0.00003 -0.00002 -0.00004 -0.00005 2.63928 R45 2.62211 -0.00001 0.00004 -0.00005 -0.00001 2.62210 R46 2.04651 0.00001 0.00000 0.00002 0.00002 2.04653 R47 2.62256 0.00002 0.00005 0.00000 0.00005 2.62262 R48 2.63031 -0.00001 -0.00003 -0.00001 -0.00004 2.63027 R49 2.04968 0.00000 0.00002 0.00000 0.00002 2.04970 R50 2.61997 0.00002 0.00001 0.00002 0.00003 2.62000 R51 2.05022 -0.00000 -0.00000 -0.00001 -0.00001 2.05021 A1 1.56429 -0.00000 0.00010 -0.00011 -0.00001 1.56428 A2 1.85148 0.00000 -0.00024 0.00029 0.00005 1.85153 A3 1.91562 0.00000 -0.00017 0.00019 0.00002 1.91564 A4 2.11150 -0.00002 0.00011 -0.00022 -0.00011 2.11139 A5 2.25194 0.00002 0.00007 0.00001 0.00008 2.25202 A6 1.78605 0.00001 0.00034 -0.00035 -0.00001 1.78604 A7 1.78441 -0.00000 0.00024 -0.00026 -0.00002 1.78439 A8 1.96154 0.00001 -0.00003 0.00003 0.00000 1.96154 A9 2.01105 -0.00001 -0.00037 0.00038 0.00001 2.01106 A10 2.12128 0.00000 0.00018 -0.00019 -0.00001 2.12128 A11 2.15082 0.00000 0.00019 -0.00020 -0.00001 2.15081 A12 1.92759 -0.00000 -0.00004 0.00004 -0.00000 1.92759 A13 2.14396 -0.00001 -0.00010 -0.00001 -0.00011 2.14385 A14 2.21161 0.00002 0.00014 -0.00003 0.00011 2.21172 A15 1.94257 -0.00002 -0.00011 -0.00000 -0.00011 1.94246 A16 1.90363 0.00001 0.00011 -0.00009 0.00002 1.90365 A17 1.86551 0.00000 0.00012 -0.00005 0.00007 1.86558 A18 1.93448 0.00000 -0.00003 -0.00003 -0.00006 1.93442 A19 1.91774 0.00002 0.00007 0.00010 0.00017 1.91791 A20 1.89814 -0.00001 -0.00016 0.00008 -0.00008 1.89805 A21 1.91701 0.00000 0.00012 -0.00005 0.00007 1.91708 A22 1.93037 -0.00000 0.00006 -0.00006 -0.00000 1.93036 A23 1.87304 0.00000 -0.00003 0.00004 0.00001 1.87305 A24 1.91079 0.00001 0.00007 -0.00000 0.00007 1.91086 A25 1.90218 -0.00001 -0.00014 -0.00003 -0.00017 1.90201 A26 1.92998 -0.00000 -0.00008 0.00010 0.00002 1.93000 A27 1.93950 -0.00001 -0.00013 0.00006 -0.00007 1.93943 A28 1.91452 -0.00002 0.00021 -0.00034 -0.00013 1.91439 A29 1.88993 0.00001 0.00003 0.00002 0.00005 1.88998 A30 1.91384 0.00003 0.00021 0.00007 0.00028 1.91412 A31 1.90963 -0.00001 -0.00018 0.00012 -0.00006 1.90957 A32 1.89576 -0.00001 -0.00015 0.00007 -0.00007 1.89568 A33 1.92073 0.00002 0.00002 0.00014 0.00016 1.92089 A34 1.92936 -0.00001 -0.00008 -0.00001 -0.00009 1.92928 A35 1.92833 -0.00002 0.00001 -0.00012 -0.00010 1.92822 A36 1.89784 -0.00000 0.00003 -0.00001 0.00002 1.89786 A37 1.89415 0.00000 0.00003 0.00001 0.00003 1.89419 A38 1.89264 0.00001 -0.00001 -0.00001 -0.00002 1.89261 A39 1.98189 -0.00001 -0.00008 0.00007 -0.00001 1.98189 A40 2.15529 -0.00005 -0.00004 -0.00014 -0.00017 2.15512 A41 2.14600 0.00005 0.00011 0.00007 0.00018 2.14618 A42 1.92646 0.00001 -0.00011 0.00014 0.00003 1.92648 A43 2.10853 -0.00000 0.00006 -0.00005 0.00001 2.10854 A44 2.24788 -0.00001 0.00006 -0.00009 -0.00003 2.24785 A45 1.99048 -0.00001 0.00012 -0.00013 -0.00001 1.99048 A46 2.08366 0.00001 -0.00008 0.00009 0.00001 2.08367 A47 2.20898 0.00000 -0.00005 0.00004 -0.00001 2.20897 A48 2.11568 0.00001 -0.00002 0.00006 0.00003 2.11571 A49 2.08942 -0.00000 -0.00006 0.00004 -0.00002 2.08940 A50 2.07809 -0.00001 0.00008 -0.00010 -0.00002 2.07807 A51 2.10700 0.00000 -0.00005 0.00006 0.00001 2.10701 A52 2.09767 -0.00000 0.00008 -0.00007 0.00001 2.09768 A53 2.07834 -0.00000 -0.00003 0.00001 -0.00002 2.07833 A54 2.08879 -0.00000 -0.00006 0.00004 -0.00002 2.08877 A55 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-1.03382 D44 1.03231 -0.00001 -0.00001 -0.00003 -0.00004 1.03227 D45 1.03404 -0.00001 -0.00011 0.00014 0.00004 1.03408 D46 -3.12999 0.00001 0.00022 0.00004 0.00026 -3.12973 D47 -1.06376 0.00000 0.00017 -0.00005 0.00012 -1.06364 D48 -0.03485 -0.00000 -0.00016 -0.00024 -0.00040 -0.03525 D49 -3.13710 -0.00001 -0.00046 0.00009 -0.00038 -3.13748 D50 2.04023 -0.00001 -0.00011 -0.00030 -0.00040 2.03983 D51 -1.06203 -0.00001 -0.00041 0.00003 -0.00038 -1.06240 D52 -2.14173 -0.00000 -0.00017 -0.00025 -0.00042 -2.14215 D53 1.03920 -0.00000 -0.00047 0.00008 -0.00039 1.03881 D54 1.00458 0.00000 0.00041 0.00014 0.00055 1.00513 D55 3.10125 0.00000 0.00041 0.00021 0.00062 3.10187 D56 -1.08684 -0.00000 0.00035 0.00012 0.00047 -1.08637 D57 -1.11497 0.00001 0.00008 0.00049 0.00057 -1.11440 D58 0.98170 0.00001 0.00008 0.00056 0.00064 0.98234 D59 3.07679 0.00000 0.00003 0.00046 0.00049 3.07728 D60 3.09067 -0.00000 0.00025 0.00028 0.00053 3.09120 D61 -1.09584 0.00000 0.00025 0.00035 0.00060 -1.09525 D62 0.99925 -0.00001 0.00019 0.00026 0.00045 0.99970 D63 2.33967 -0.00001 -0.00079 0.00002 -0.00077 2.33890 D64 -0.80369 -0.00000 -0.00047 -0.00018 -0.00065 -0.80434 D65 -1.80901 -0.00001 -0.00067 -0.00008 -0.00076 -1.80977 D66 1.33081 -0.00001 -0.00036 -0.00028 -0.00064 1.33017 D67 0.27706 -0.00000 -0.00086 0.00015 -0.00071 0.27635 D68 -2.86631 0.00000 -0.00054 -0.00005 -0.00059 -2.86689 D69 -0.01388 -0.00001 -0.00016 -0.00006 -0.00022 -0.01410 D70 3.14018 -0.00001 -0.00007 -0.00012 -0.00019 3.13999 D71 3.10041 -0.00000 -0.00009 -0.00001 -0.00010 3.10031 D72 -0.02872 -0.00000 -0.00000 -0.00007 -0.00007 -0.02879 D73 2.85316 0.00001 0.00013 0.00035 0.00048 2.85364 D74 -0.28640 0.00001 0.00014 0.00033 0.00048 -0.28592 D75 -0.30150 0.00000 0.00004 0.00041 0.00045 -0.30105 D76 2.84213 0.00000 0.00005 0.00039 0.00045 2.84257 D77 3.13244 0.00000 -0.00003 0.00008 0.00005 3.13250 D78 -0.02925 0.00000 0.00005 0.00004 0.00009 -0.02916 D79 -0.01117 0.00000 -0.00004 0.00010 0.00006 -0.01111 D80 3.11032 0.00000 0.00003 0.00006 0.00009 3.11042 D81 -3.13587 -0.00000 0.00001 -0.00004 -0.00004 -3.13591 D82 -0.00278 -0.00000 -0.00001 -0.00003 -0.00004 -0.00282 D83 0.00771 -0.00000 0.00002 -0.00006 -0.00004 0.00767 D84 3.14080 -0.00000 0.00000 -0.00004 -0.00004 3.14076 D85 0.00695 -0.00000 0.00003 -0.00008 -0.00004 0.00690 D86 3.13838 -0.00000 0.00007 -0.00007 -0.00001 3.13838 D87 -3.11476 -0.00000 -0.00004 -0.00004 -0.00008 -3.11484 D88 0.01667 -0.00000 -0.00001 -0.00003 -0.00004 0.01663 D89 3.13872 0.00000 0.00004 0.00001 0.00005 3.13877 D90 0.00082 0.00000 -0.00000 0.00002 0.00001 0.00084 D91 0.00723 0.00000 0.00001 0.00000 0.00001 0.00724 D92 -3.13067 -0.00000 -0.00004 0.00002 -0.00002 -3.13069 D93 3.14106 -0.00000 -0.00006 0.00003 -0.00003 3.14103 D94 0.00314 -0.00000 -0.00001 -0.00000 -0.00002 0.00312 D95 -0.00423 0.00000 -0.00001 0.00002 0.00000 -0.00422 D96 3.14104 0.00000 0.00003 -0.00002 0.00001 3.14105 D97 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D98 -3.13314 0.00000 0.00002 -0.00001 0.00001 -3.13313 D99 3.13780 0.00000 -0.00004 0.00004 -0.00000 3.13779 D100 0.00476 0.00000 -0.00002 0.00002 0.00000 0.00476 D101 -3.10345 0.00000 -0.00013 0.00020 0.00007 -3.10337 D102 0.03152 0.00000 -0.00011 0.00022 0.00012 0.03164 D103 0.00081 0.00000 0.00016 -0.00011 0.00005 0.00086 D104 3.13578 0.00000 0.00018 -0.00009 0.00009 3.13587 D105 -0.02796 -0.00001 0.00016 -0.00037 -0.00021 -0.02817 D106 3.10213 -0.00000 0.00007 -0.00012 -0.00005 3.10209 D107 -3.13137 -0.00001 -0.00013 -0.00005 -0.00018 -3.13155 D108 -0.00127 -0.00000 -0.00023 0.00021 -0.00002 -0.00129 D109 3.13949 -0.00000 -0.00008 0.00008 0.00000 3.13950 D110 0.00031 -0.00000 0.00001 -0.00008 -0.00007 0.00024 D111 0.00458 -0.00000 -0.00010 0.00005 -0.00004 0.00454 D112 -3.13460 -0.00000 -0.00001 -0.00010 -0.00011 -3.13471 D113 -3.14019 -0.00000 -0.00003 0.00002 -0.00001 -3.14020 D114 0.00070 -0.00000 0.00006 -0.00009 -0.00003 0.00066 D115 -0.00101 0.00000 -0.00012 0.00018 0.00006 -0.00095 D116 3.13987 0.00000 -0.00003 0.00007 0.00004 3.13991 D117 0.00056 -0.00000 0.00006 -0.00009 -0.00003 0.00053 D118 3.14120 0.00000 0.00008 -0.00009 -0.00001 3.14119 D119 -3.14031 -0.00000 -0.00003 0.00003 -0.00001 -3.14032 D120 0.00032 0.00000 -0.00001 0.00003 0.00002 0.00034 D121 3.13086 0.00001 0.00003 0.00015 0.00017 3.13104 D122 0.00059 0.00000 0.00012 -0.00010 0.00001 0.00060 D123 -0.00979 0.00001 0.00001 0.00014 0.00015 -0.00964 D124 -3.14007 -0.00000 0.00010 -0.00011 -0.00001 -3.14008 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.005727 0.000006 NO RMS Displacement 0.000927 0.000004 NO Predicted change in Energy=-1.192808D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.981263 6.703284 2 9 0 -2.018811 10.795588 2.824950 3 9 0 2.458094 9.482852 0.049504 4 8 0 1.049268 8.394727 4.501911 5 7 0 1.084623 11.155492 5.098437 6 7 0 2.103884 10.870343 5.934971 7 7 0 2.710787 12.477845 4.462368 8 7 0 -0.528841 7.361641 6.475557 9 7 0 3.815230 4.269882 11.915518 10 6 0 3.051524 11.690162 5.514994 11 6 0 1.464662 12.106212 4.226182 12 6 0 -0.144753 10.403145 5.143079 13 6 0 -0.084761 9.167404 4.202270 14 6 0 -1.387472 8.320400 4.370485 15 6 0 -1.374956 7.098067 3.445330 16 6 0 -1.519020 7.872660 5.798003 17 6 0 -2.201653 7.295260 8.059901 18 6 0 -0.887898 7.035972 7.763472 19 6 0 3.016631 4.741123 11.213157 20 6 0 0.112374 6.452570 8.663860 21 6 0 -0.089227 6.420737 10.052037 22 6 0 0.857942 5.857337 10.892284 23 6 0 2.035311 5.320091 10.350544 24 6 0 2.252644 5.354145 8.965856 25 6 0 1.295975 5.916808 8.134627 26 6 0 0.060017 9.645727 2.766505 27 6 0 1.200516 9.326709 2.029797 28 6 0 1.345861 9.804998 0.735415 29 6 0 0.387884 10.603827 0.126957 30 6 0 -0.755347 10.928580 0.851448 31 6 0 -0.898318 10.448991 2.144424 32 1 0 4.021896 11.724646 5.991494 33 1 0 0.809951 12.491904 3.457783 34 1 0 0.855879 7.947060 5.350159 35 1 0 -2.243061 8.954293 4.123364 36 1 0 -2.739803 7.102126 8.977355 37 1 0 -0.985056 6.856049 10.483614 38 1 0 0.698493 5.837946 11.965455 39 1 0 3.165028 4.937858 8.551134 40 1 0 1.455576 5.938631 7.061957 41 1 0 1.970827 8.710522 2.476758 42 1 0 0.536183 10.960920 -0.886437 43 1 0 -1.536995 11.549696 0.426834 44 1 0 -0.973320 11.057948 4.870963 45 1 0 -0.279707 10.077325 6.175668 46 1 0 -0.495345 6.483144 3.648835 47 1 0 -2.270868 6.491284 3.599472 48 1 0 -1.345298 7.411103 2.398422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890461 0.000000 3 F 8.733481 5.428541 0.000000 4 O 4.623898 4.241396 4.795075 0.000000 5 N 5.413131 3.863881 5.493257 2.824698 0.000000 6 N 5.911426 5.164730 6.057171 3.048696 1.349071 7 N 7.603112 5.280173 5.339214 4.408408 2.190345 8 N 2.553861 5.228665 7.396991 2.730013 4.346611 9 N 9.345229 12.619798 13.031469 8.923366 10.066798 10 C 7.193009 5.809036 5.924184 3.986886 2.080407 11 C 6.561091 3.976905 5.031259 3.744823 1.345038 12 C 4.053249 3.006630 5.793640 2.422917 1.442007 13 C 4.017060 2.878983 4.879661 1.404577 2.474484 14 C 2.853774 2.985602 5.900047 2.441413 3.831307 15 C 3.744566 3.804088 5.648993 2.945260 5.024439 16 C 1.735662 4.199088 7.173242 2.923784 4.247980 17 C 1.715182 6.300035 9.521832 4.943340 5.871224 18 C 2.541903 6.308936 8.757180 4.029468 5.288071 19 C 8.184624 11.505401 12.141793 7.890511 9.070093 20 C 3.980222 7.582652 9.428263 4.687383 5.981219 21 C 4.700870 8.665645 10.766433 5.999726 6.952264 22 C 6.075436 9.886551 11.544294 6.878359 7.854329 23 C 6.759992 10.151430 11.118397 6.680731 7.908245 24 C 6.290331 9.250154 9.828009 5.533539 7.069429 25 C 4.973023 7.936181 8.912711 4.404268 6.058624 26 C 5.254269 2.376367 3.627588 2.356959 2.960931 27 C 6.423525 3.626836 2.351052 2.646284 3.574134 28 C 7.602133 4.082701 1.345851 4.032782 4.574718 29 C 7.847035 3.620514 2.355494 4.945480 5.050287 30 C 6.924649 2.347070 3.613785 4.796136 4.633993 31 C 5.592206 1.356005 4.072790 3.683862 3.627312 32 H 7.985557 6.883335 6.540518 4.705714 3.122349 33 H 6.735258 3.358550 4.836025 4.234895 2.133820 34 H 4.082691 4.770181 5.746538 0.978432 3.226410 35 H 2.858243 2.264185 6.243121 3.360929 4.107252 36 H 2.451503 7.212043 10.601534 6.004788 6.789846 37 H 4.427248 8.674315 11.297170 6.502828 7.195061 38 H 6.777376 10.747594 12.584571 7.897130 8.693752 39 H 7.115756 9.694038 9.666149 5.729100 7.410005 40 H 4.910875 7.322132 7.920925 3.570900 5.586471 41 H 6.562300 4.515080 2.593354 2.247275 3.692755 42 H 8.885825 4.508850 2.598925 5.990233 6.013099 43 H 7.365865 2.559646 4.513863 5.766181 5.371420 44 H 4.112694 2.312586 6.123887 3.364492 2.072773 45 H 3.471253 3.842876 6.736381 2.720068 2.045547 46 H 4.222183 4.647247 5.538613 2.601484 5.140864 47 H 3.518432 4.380690 6.626827 3.932021 5.938101 48 H 4.645581 3.477108 4.927002 3.335585 5.216804 6 7 8 9 10 6 N 0.000000 7 N 2.262953 0.000000 8 N 4.419780 6.381509 0.000000 9 N 9.069825 11.141809 7.617289 0.000000 10 C 1.321554 1.358149 5.698929 9.829065 0.000000 11 C 2.203620 1.321637 5.616466 11.227606 2.086208 12 C 2.429349 3.594699 3.342718 9.958128 3.465678 13 C 3.269927 4.340710 2.936975 9.934276 4.233655 14 C 4.597760 5.838537 2.467346 10.020096 5.689454 15 C 5.703570 6.831521 3.157160 10.328637 6.705563 16 C 4.704285 6.393976 1.304100 8.880215 5.961820 17 C 5.986167 7.995843 2.304963 7.760257 7.306681 18 C 5.195823 7.311758 1.376120 6.856395 6.498937 19 C 8.140006 10.272467 6.471657 1.163245 8.986625 20 C 5.561444 7.791548 2.454839 5.389671 6.781322 21 C 6.446624 8.704771 3.724214 4.831514 7.629936 22 C 7.159438 9.413181 4.867604 3.508928 8.230972 23 C 7.092762 9.293026 5.075265 2.592334 8.061826 24 C 6.295778 8.440284 4.238901 3.509673 7.258909 25 C 5.479846 7.650777 2.858322 4.832613 6.578454 26 C 3.964373 4.233606 4.395551 11.256366 4.547859 27 C 4.295261 4.257696 5.159162 11.407704 4.599863 28 C 5.361431 4.785113 6.514118 12.717311 5.413640 29 C 6.062072 5.263422 7.187272 13.814331 6.107867 30 C 5.832735 5.239565 6.663705 13.698250 6.068025 31 C 4.853762 4.744971 5.331694 12.484919 5.338773 32 H 2.100429 2.150475 6.322922 9.524194 1.081603 33 H 3.231128 2.150016 6.100731 12.172371 3.146356 34 H 3.231889 4.975628 1.877947 8.085997 4.342677 35 H 5.084201 6.088592 3.317816 10.925395 6.119987 36 H 6.849588 8.887767 3.348835 7.721585 8.159503 37 H 6.807809 9.028801 4.065498 5.637496 8.021834 38 H 7.979152 10.219291 5.828119 3.489323 9.021842 39 H 6.569985 8.589281 4.881333 3.491137 7.404366 40 H 5.100214 7.148059 2.511321 5.648871 6.166057 41 H 4.079432 4.322373 4.904918 10.592984 4.390562 42 H 6.999821 5.969897 8.263658 14.812568 6.916433 43 H 6.637553 5.932171 7.425849 14.616151 6.853000 44 H 3.261364 3.969345 4.054007 10.891915 4.124784 45 H 2.523552 4.200112 2.743527 9.134593 3.759632 46 H 5.588374 6.846719 2.960277 9.582152 6.570835 47 H 6.615827 7.835840 3.473334 10.541908 7.682799 48 H 6.030786 6.810549 4.158375 11.272685 6.881526 11 12 13 14 15 11 C 0.000000 12 C 2.516218 0.000000 13 C 3.322330 1.554277 0.000000 14 C 4.742137 2.545403 1.562935 0.000000 15 C 5.809878 3.913987 2.553374 1.533025 0.000000 16 C 5.412573 2.953115 2.505958 1.501860 2.481092 17 C 7.161322 4.732614 4.781995 3.914792 4.692183 18 C 6.614703 4.330886 4.227315 3.662198 4.345967 19 C 10.269906 8.882494 8.852296 8.889855 9.229321 20 C 7.313367 5.298023 5.226372 4.916441 5.464601 21 C 8.287327 6.321434 6.462505 6.129779 6.764647 22 C 9.157154 7.397508 7.523398 7.324099 7.872888 23 C 9.158869 7.596565 7.556308 7.515211 7.903992 24 C 8.287088 6.771524 6.534229 6.570125 6.832053 25 C 7.322098 5.581422 5.285474 5.210270 5.524378 26 C 3.187110 2.502742 1.520255 2.534653 3.001754 27 C 3.552396 3.558229 2.529220 3.631689 3.688311 28 C 4.182721 4.691185 3.804246 4.784232 4.698295 29 C 4.496694 5.048313 4.346824 5.135510 5.139024 30 C 4.207622 4.366578 3.844403 4.425585 4.667438 31 C 3.558619 3.092231 2.557161 3.118577 3.626050 32 H 3.130714 4.452768 5.158047 6.593772 7.550775 33 H 1.080667 2.848613 3.522367 4.802409 5.819575 34 H 4.351148 2.660169 1.921377 2.476240 3.053815 35 H 4.867481 2.746249 2.170230 1.093124 2.158451 36 H 8.080349 5.686183 5.840895 4.953407 5.697905 37 H 8.527648 6.466012 6.753383 6.298937 7.053229 38 H 9.988719 8.252085 8.483267 8.258171 8.858872 39 H 8.542936 7.241467 6.882064 7.045898 7.165695 40 H 6.788281 5.116154 4.579893 4.582550 4.736686 41 H 3.853232 3.801305 2.722421 3.875122 3.838283 42 H 5.320962 6.093427 5.431133 6.189347 6.110507 43 H 4.873880 5.049346 4.694488 5.099323 5.380947 44 H 2.730999 1.090568 2.193364 2.813569 4.227813 45 H 3.310543 1.091150 2.181802 2.751839 4.186920 46 H 5.982796 4.209761 2.771303 2.166144 1.092364 47 H 6.773061 4.712296 3.507712 2.172674 1.092978 48 H 5.768937 4.234001 2.815566 2.172011 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432193 0.000000 18 C 2.227427 1.371515 0.000000 19 C 7.726743 6.610381 5.693155 0.000000 20 C 3.590437 2.535668 1.466833 4.226426 0.000000 21 C 4.716905 3.032448 2.500784 3.716942 1.403101 22 C 5.971865 4.410344 3.771817 2.451292 2.424056 23 C 6.314626 5.205785 4.264075 1.429089 2.797338 24 C 5.532058 4.942616 3.759957 2.451497 2.424561 25 C 4.148417 3.760202 2.481851 3.717559 1.402868 26 C 3.850598 6.217708 5.716559 10.205030 6.706548 27 C 4.869242 7.215518 6.517974 10.424010 7.311328 28 C 6.129542 8.516557 7.877232 11.756589 8.696005 29 C 6.576954 8.976855 8.524880 12.813487 9.496713 30 C 5.864320 8.200891 7.933854 12.644266 9.045517 31 C 4.513468 6.829171 6.574383 11.408265 7.713360 32 H 6.751074 7.913933 7.016384 8.777581 7.086656 33 H 5.677865 7.566661 7.154637 11.184359 8.003961 34 H 2.417901 4.137155 3.113667 7.022937 3.710379 35 H 2.120986 4.272053 4.332067 9.781632 5.694102 36 H 3.491749 1.081030 2.215274 6.611330 2.941958 37 H 4.824269 2.747253 2.727817 4.584610 2.163020 38 H 6.862571 5.078185 4.648501 2.672591 3.409080 39 H 6.175200 5.882170 4.631275 2.673405 3.409657 40 H 3.766467 4.026371 2.681074 4.593842 2.152770 41 H 4.889961 7.112247 6.239053 9.652695 6.843422 42 H 7.644799 10.048372 9.604902 13.828907 10.569437 43 H 6.509254 8.763887 8.638362 13.543890 9.825971 44 H 3.362032 5.082908 4.954816 9.800277 6.064182 45 H 2.557163 3.870931 3.484372 8.044700 4.414032 46 H 2.756372 4.798805 4.170127 8.519835 5.051805 47 H 2.703148 4.532835 4.421333 9.433393 5.597264 48 H 3.435166 5.727051 5.397564 10.190916 6.503791 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411262 1.402965 0.000000 24 C 2.793165 2.430951 1.402054 0.000000 25 C 2.418510 2.792862 2.411011 1.386632 0.000000 26 C 7.968803 9.000937 8.951567 7.852212 6.652005 27 C 8.629279 9.523528 9.272794 8.062081 6.993246 28 C 10.015596 10.907983 10.632048 9.400665 8.358759 29 C 10.781145 11.774650 11.625559 10.448092 9.322852 30 C 10.267190 11.363916 11.378740 10.293976 9.075818 31 C 8.911330 10.034580 10.111983 9.078433 7.825480 32 H 7.843519 8.273673 7.997885 7.249853 6.764219 33 H 9.008428 9.964516 10.022303 9.130599 8.083377 34 H 5.032946 5.923014 5.770258 4.663414 3.474029 35 H 6.797579 8.063847 8.383893 7.524770 6.151530 36 H 2.940202 4.261481 5.278542 5.289622 4.289834 37 H 1.085480 2.135668 3.391090 3.878403 3.406320 38 H 2.149724 1.085125 2.159443 3.412777 3.877943 39 H 3.878378 3.413074 2.158759 1.085234 2.150624 40 H 3.399915 3.877522 3.396099 2.145174 1.084698 41 H 8.177518 8.955460 8.572963 7.311161 6.346003 42 H 11.859790 12.840886 12.662388 11.465157 10.363395 43 H 11.002127 12.151721 12.249464 11.209867 9.958174 44 H 7.009200 8.164324 8.485321 7.727119 6.498656 45 H 5.332276 6.430320 6.739449 6.042051 4.861091 46 H 6.416372 7.395308 7.257398 6.090714 4.863322 47 H 6.811764 7.960932 8.092703 7.110086 5.798277 48 H 7.818974 8.911461 8.890280 7.765787 6.489475 26 27 28 29 30 26 C 0.000000 27 C 1.394722 0.000000 28 C 2.409168 1.387556 0.000000 29 C 2.827130 2.431502 1.387829 0.000000 30 C 2.444989 2.789246 2.385576 1.391880 0.000000 31 C 1.396647 2.382805 2.726972 2.397595 1.386446 32 H 5.515338 5.422669 6.202627 6.989641 7.062283 33 H 3.023406 3.494302 3.862376 3.851932 3.418643 34 H 3.192825 3.612064 4.998788 5.878713 5.632397 35 H 2.761035 4.047213 5.008219 5.061037 4.100797 36 H 7.272108 8.291167 9.587896 10.018677 9.198379 37 H 8.272137 9.074575 10.447817 11.099151 10.460253 38 H 9.976348 10.542333 11.927715 12.765584 12.310538 39 H 8.078803 8.102417 9.385302 10.525326 10.513955 40 H 5.843035 6.071801 7.415252 8.426046 8.267901 41 H 2.147034 1.082977 2.149590 3.407620 3.872136 42 H 3.911579 3.408284 2.149915 1.084654 2.165488 43 H 3.413152 3.873646 3.383793 2.165584 1.084923 44 H 2.736950 3.974289 4.904207 4.956278 4.027498 45 H 3.453126 4.465728 5.684451 6.108174 5.412779 46 H 3.329995 3.685524 4.786729 5.492153 5.258790 47 H 4.009659 4.749107 5.680163 6.003360 5.434890 48 H 2.665322 3.207273 3.967199 4.284502 3.887649 31 32 33 34 35 31 C 0.000000 32 H 6.374618 0.000000 33 H 2.969274 4.162328 0.000000 34 H 4.428724 4.970426 4.923291 0.000000 35 H 2.821109 7.100314 4.720018 3.481805 0.000000 36 H 7.828251 8.718006 8.492121 5.176813 5.219052 37 H 9.080686 8.303731 9.184074 5.561629 6.814543 38 H 10.966503 9.021444 10.801298 6.945162 8.936596 39 H 9.377063 7.303867 9.410219 4.963236 8.061285 40 H 7.075754 6.419491 7.506816 2.706230 5.604414 41 H 3.371159 5.064109 4.075401 3.175282 4.530738 42 H 3.392047 7.748510 4.614229 6.934023 6.070325 43 H 2.137657 7.867486 3.947476 6.553164 4.571540 44 H 2.794721 5.162583 2.689490 3.640497 2.568368 45 H 4.095332 4.609921 3.795318 2.551284 3.054163 46 H 4.260702 7.305263 6.151869 2.619801 3.063701 47 H 4.434467 8.526941 6.746773 3.867910 2.518263 48 H 3.081083 7.766827 5.619776 3.720910 2.482506 36 37 38 39 40 36 H 0.000000 37 H 2.325620 0.000000 38 H 4.727449 2.463071 0.000000 39 H 6.303392 4.963581 4.307151 0.000000 40 H 4.756436 4.301870 4.962621 2.478189 0.000000 41 H 8.187474 8.734190 9.995294 7.249631 5.382649 42 H 11.086783 12.183686 13.836268 11.500254 9.446991 43 H 9.712828 11.111876 13.067566 11.481711 9.190451 44 H 5.969208 7.011273 8.965221 8.253792 6.075146 45 H 4.770046 5.425177 7.242296 6.627455 4.574441 46 H 5.814968 6.862441 8.426607 6.310212 3.968878 47 H 5.432739 7.012687 8.901327 7.515388 5.116699 48 H 6.732196 8.112225 9.908583 8.019716 5.635745 41 42 43 44 45 41 H 0.000000 42 H 4.293434 0.000000 43 H 4.956603 2.523768 0.000000 44 H 4.462133 5.952786 4.506643 0.000000 45 H 4.540373 7.163779 6.066114 1.773408 0.000000 46 H 3.523774 6.456254 6.093954 4.759295 4.398809 47 H 4.917060 6.926800 6.015957 4.914747 4.843676 48 H 3.562487 5.189554 4.588231 4.421686 4.744661 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773995 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328166 0.0737753 0.0661665 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9107903452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8563932015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000478 0.000120 0.000032 Rot= 1.000000 0.000001 -0.000003 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3268. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1393 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3268. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2790 2671. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174917 A.U. after 7 cycles NFock= 7 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 -0.000008327 0.000005921 0.000005865 2 9 0.000006554 0.000003224 -0.000006595 3 9 0.000004301 0.000003201 -0.000000378 4 8 -0.000019381 -0.000009247 0.000008776 5 7 -0.000029692 0.000031492 0.000005521 6 7 0.000015501 0.000003753 -0.000013562 7 7 0.000002902 0.000000113 0.000000988 8 7 -0.000012610 0.000012272 -0.000009682 9 7 -0.000016718 -0.000022535 0.000001136 10 6 0.000005984 -0.000002842 0.000023948 11 6 0.000001781 -0.000013521 0.000001620 12 6 -0.000000599 -0.000025960 -0.000010664 13 6 -0.000001140 0.000017702 -0.000014858 14 6 -0.000015290 -0.000021879 0.000001318 15 6 0.000018703 0.000010629 0.000008794 16 6 0.000050554 -0.000014890 -0.000011973 17 6 -0.000005677 -0.000000111 -0.000010939 18 6 0.000006513 -0.000005006 0.000004940 19 6 0.000036991 0.000046863 0.000003647 20 6 0.000001813 0.000000560 0.000001193 21 6 0.000000522 -0.000000926 -0.000017939 22 6 0.000011855 -0.000009773 -0.000004740 23 6 -0.000024013 -0.000016171 0.000003368 24 6 0.000000930 -0.000003832 0.000007607 25 6 -0.000007923 0.000011146 0.000007463 26 6 -0.000006259 -0.000006849 0.000004575 27 6 0.000002908 0.000006095 -0.000002671 28 6 -0.000002732 -0.000001545 0.000014487 29 6 0.000001387 0.000002773 -0.000000120 30 6 0.000004893 0.000001546 -0.000007408 31 6 -0.000010242 -0.000008542 0.000015092 32 1 -0.000000461 0.000006376 0.000001422 33 1 -0.000006905 0.000003921 0.000003713 34 1 0.000001298 0.000002397 -0.000004258 35 1 0.000001223 -0.000001891 -0.000000317 36 1 0.000000024 -0.000003322 -0.000002183 37 1 -0.000002059 -0.000003221 -0.000000829 38 1 0.000000311 -0.000002315 -0.000002615 39 1 -0.000001923 0.000002026 0.000003739 40 1 -0.000001906 0.000002249 -0.000001001 41 1 0.000002953 0.000001045 -0.000001773 42 1 0.000000898 0.000001807 0.000001053 43 1 0.000001211 -0.000000754 -0.000001413 44 1 -0.000007380 0.000002462 -0.000005750 45 1 0.000001832 0.000000172 0.000003940 46 1 -0.000001622 -0.000001164 -0.000002431 47 1 -0.000003389 -0.000005897 -0.000001934 48 1 0.000002410 0.000002450 0.000001831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050554 RMS 0.000011035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051607 RMS 0.000006971 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= -8.42D-08 DEPred=-1.19D-07 R= 7.06D-01 Trust test= 7.06D-01 RLast= 3.77D-03 DXMaxT set to 6.31D-02 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00211 0.00295 0.00357 0.00803 0.00955 Eigenvalues --- 0.01115 0.01161 0.01312 0.01625 0.01643 Eigenvalues --- 0.01802 0.01880 0.02028 0.02050 0.02068 Eigenvalues --- 0.02125 0.02136 0.02165 0.02170 0.02172 Eigenvalues --- 0.02180 0.02197 0.02201 0.02204 0.02217 Eigenvalues --- 0.02226 0.02232 0.02243 0.02246 0.02268 Eigenvalues --- 0.02368 0.02450 0.02494 0.02538 0.02810 Eigenvalues --- 0.03395 0.04521 0.04734 0.04904 0.05130 Eigenvalues --- 0.05434 0.05574 0.05635 0.05717 0.06004 Eigenvalues --- 0.06841 0.08405 0.08486 0.09408 0.12409 Eigenvalues --- 0.14747 0.15691 0.15974 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16016 0.16026 0.16129 0.16308 0.16588 Eigenvalues --- 0.18788 0.19364 0.20837 0.22026 0.22417 Eigenvalues --- 0.22504 0.22884 0.23250 0.23529 0.23713 Eigenvalues --- 0.24412 0.24435 0.24706 0.24974 0.24981 Eigenvalues --- 0.25006 0.25116 0.25305 0.25875 0.26128 Eigenvalues --- 0.26590 0.28188 0.29137 0.30099 0.30552 Eigenvalues --- 0.31215 0.33108 0.33979 0.34433 0.34500 Eigenvalues --- 0.34538 0.34613 0.34805 0.35046 0.35275 Eigenvalues --- 0.35359 0.35386 0.35405 0.35429 0.35446 Eigenvalues --- 0.35638 0.35884 0.35921 0.36070 0.36472 Eigenvalues --- 0.39315 0.41058 0.41491 0.41736 0.42329 Eigenvalues --- 0.42989 0.43527 0.44553 0.45372 0.46285 Eigenvalues --- 0.46560 0.46792 0.46930 0.47160 0.47348 Eigenvalues --- 0.47800 0.47838 0.49279 0.49877 0.52284 Eigenvalues --- 0.52802 0.53710 0.54198 0.56168 0.59800 Eigenvalues --- 0.64036 0.66055 1.25819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.41406560D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04399 0.25863 -0.20161 -0.08091 -0.11537 RFO-DIIS coefs: 0.04679 0.04943 -0.00638 -0.00004 0.00546 Iteration 1 RMS(Cart)= 0.00041732 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27993 0.00001 0.00007 -0.00001 0.00005 3.27998 R2 3.24122 -0.00001 -0.00003 0.00002 -0.00001 3.24121 R3 2.56248 -0.00001 -0.00001 0.00000 -0.00001 2.56247 R4 2.54329 0.00000 -0.00002 -0.00000 -0.00002 2.54327 R5 2.65427 -0.00001 0.00003 -0.00006 -0.00004 2.65423 R6 1.84897 -0.00000 -0.00005 0.00001 -0.00004 1.84893 R7 2.54938 0.00002 -0.00004 0.00005 0.00001 2.54939 R8 2.54175 -0.00001 0.00005 -0.00004 0.00001 2.54176 R9 2.72500 0.00001 0.00006 -0.00005 0.00002 2.72502 R10 2.49738 -0.00001 -0.00001 -0.00000 -0.00001 2.49736 R11 2.56653 0.00000 0.00004 -0.00002 0.00002 2.56655 R12 2.49753 0.00001 -0.00003 0.00003 0.00000 2.49753 R13 2.46439 -0.00002 0.00001 -0.00002 -0.00001 2.46438 R14 2.60049 0.00000 0.00000 0.00001 0.00001 2.60050 R15 2.19821 -0.00000 0.00003 -0.00002 0.00001 2.19823 R16 2.04393 0.00000 -0.00001 0.00001 0.00000 2.04393 R17 2.04217 0.00000 -0.00002 0.00002 0.00000 2.04217 R18 2.93716 -0.00000 0.00012 -0.00010 0.00002 2.93718 R19 2.06087 0.00001 -0.00004 0.00004 -0.00000 2.06087 R20 2.06198 0.00000 -0.00004 0.00003 -0.00001 2.06197 R21 2.95352 -0.00002 0.00018 -0.00013 0.00005 2.95357 R22 2.87287 -0.00001 0.00005 -0.00010 -0.00004 2.87282 R23 2.89700 -0.00001 0.00000 -0.00005 -0.00005 2.89695 R24 2.83810 -0.00002 -0.00000 -0.00002 -0.00003 2.83808 R25 2.06571 -0.00000 -0.00005 0.00004 -0.00001 2.06569 R26 2.06427 -0.00000 0.00000 -0.00001 -0.00001 2.06426 R27 2.06543 0.00001 -0.00003 0.00004 0.00001 2.06544 R28 2.06568 -0.00000 0.00001 -0.00001 -0.00000 2.06567 R29 2.59179 0.00000 0.00001 -0.00001 0.00000 2.59179 R30 2.04285 -0.00000 0.00001 -0.00001 -0.00000 2.04285 R31 2.77191 -0.00000 0.00002 -0.00000 0.00002 2.77193 R32 2.70059 0.00001 -0.00007 0.00006 -0.00001 2.70058 R33 2.65148 -0.00001 0.00006 -0.00007 -0.00000 2.65147 R34 2.65104 -0.00001 0.00009 -0.00009 0.00000 2.65104 R35 2.61886 0.00001 -0.00002 0.00003 0.00002 2.61888 R36 2.05126 0.00000 -0.00002 0.00001 -0.00001 2.05125 R37 2.65122 -0.00002 0.00008 -0.00009 -0.00001 2.65121 R38 2.05059 -0.00000 0.00000 -0.00001 -0.00001 2.05058 R39 2.64950 -0.00001 0.00005 -0.00005 -0.00000 2.64950 R40 2.62035 0.00001 -0.00002 0.00004 0.00001 2.62036 R41 2.05080 -0.00000 0.00001 -0.00002 -0.00001 2.05079 R42 2.04978 0.00000 -0.00001 0.00000 -0.00000 2.04978 R43 2.63564 0.00000 0.00003 -0.00002 0.00001 2.63565 R44 2.63928 -0.00000 -0.00001 -0.00001 -0.00002 2.63926 R45 2.62210 -0.00001 0.00001 -0.00003 -0.00001 2.62209 R46 2.04653 0.00000 0.00001 -0.00000 0.00001 2.04654 R47 2.62262 -0.00000 0.00004 -0.00002 0.00002 2.62264 R48 2.63027 -0.00000 -0.00003 0.00001 -0.00002 2.63025 R49 2.04970 -0.00000 0.00001 -0.00001 0.00001 2.04971 R50 2.62000 0.00001 0.00001 0.00001 0.00002 2.62002 R51 2.05021 -0.00000 -0.00001 0.00000 -0.00000 2.05020 A1 1.56428 -0.00000 -0.00001 0.00000 -0.00001 1.56427 A2 1.85153 -0.00000 0.00008 -0.00007 0.00002 1.85155 A3 1.91564 -0.00001 0.00006 -0.00009 -0.00002 1.91562 A4 2.11139 -0.00001 -0.00013 0.00006 -0.00007 2.11132 A5 2.25202 0.00002 0.00006 0.00001 0.00008 2.25210 A6 1.78604 0.00002 -0.00011 0.00014 0.00004 1.78608 A7 1.78439 0.00001 -0.00009 0.00010 0.00001 1.78440 A8 1.96154 -0.00000 -0.00008 0.00008 0.00000 1.96155 A9 2.01106 -0.00001 0.00012 -0.00015 -0.00003 2.01103 A10 2.12128 0.00001 -0.00008 0.00011 0.00003 2.12131 A11 2.15081 0.00000 -0.00004 0.00004 0.00000 2.15081 A12 1.92759 0.00000 0.00001 -0.00000 0.00001 1.92759 A13 2.14385 -0.00000 -0.00005 -0.00001 -0.00006 2.14379 A14 2.21172 0.00000 0.00004 0.00001 0.00005 2.21177 A15 1.94246 0.00002 -0.00002 0.00002 0.00000 1.94246 A16 1.90365 -0.00000 0.00012 -0.00008 0.00004 1.90369 A17 1.86558 -0.00001 0.00001 -0.00005 -0.00003 1.86554 A18 1.93442 -0.00001 0.00002 -0.00006 -0.00003 1.93439 A19 1.91791 -0.00000 -0.00000 0.00006 0.00005 1.91796 A20 1.89805 0.00000 -0.00013 0.00010 -0.00003 1.89803 A21 1.91708 0.00001 -0.00001 0.00004 0.00004 1.91712 A22 1.93036 -0.00002 -0.00005 -0.00004 -0.00009 1.93027 A23 1.87305 0.00000 -0.00000 0.00001 0.00001 1.87306 A24 1.91086 -0.00000 0.00005 -0.00003 0.00002 1.91088 A25 1.90201 -0.00000 -0.00005 0.00001 -0.00004 1.90197 A26 1.93000 0.00001 0.00005 0.00002 0.00007 1.93007 A27 1.93943 0.00000 -0.00005 0.00001 -0.00004 1.93939 A28 1.91439 -0.00003 -0.00019 0.00005 -0.00013 1.91426 A29 1.88998 0.00001 0.00018 -0.00014 0.00004 1.89002 A30 1.91412 0.00001 0.00019 -0.00006 0.00013 1.91426 A31 1.90957 -0.00000 -0.00006 0.00006 0.00000 1.90957 A32 1.89568 0.00000 -0.00008 0.00007 -0.00001 1.89567 A33 1.92089 0.00001 0.00010 -0.00002 0.00008 1.92097 A34 1.92928 0.00000 -0.00008 0.00006 -0.00003 1.92925 A35 1.92822 -0.00001 -0.00003 -0.00004 -0.00007 1.92815 A36 1.89786 -0.00000 0.00001 -0.00000 0.00001 1.89786 A37 1.89419 0.00000 0.00003 -0.00001 0.00002 1.89420 A38 1.89261 0.00000 -0.00002 0.00001 -0.00001 1.89261 A39 1.98189 0.00001 0.00004 -0.00004 -0.00000 1.98188 A40 2.15512 -0.00001 -0.00006 -0.00005 -0.00012 2.15500 A41 2.14618 0.00001 0.00003 0.00009 0.00012 2.14630 A42 1.92648 0.00000 -0.00001 0.00003 0.00002 1.92650 A43 2.10854 -0.00000 0.00001 0.00000 0.00001 2.10854 A44 2.24785 -0.00000 0.00001 -0.00003 -0.00002 2.24783 A45 1.99048 -0.00000 0.00007 -0.00007 -0.00001 1.99047 A46 2.08367 0.00000 -0.00005 0.00005 0.00001 2.08368 A47 2.20897 0.00000 -0.00002 0.00002 0.00000 2.20897 A48 2.11571 0.00001 -0.00000 0.00003 0.00003 2.11574 A49 2.08940 -0.00000 -0.00004 0.00003 -0.00001 2.08939 A50 2.07807 -0.00001 0.00004 -0.00006 -0.00002 2.07805 A51 2.10701 0.00000 -0.00003 0.00004 0.00001 2.10701 A52 2.09768 -0.00000 0.00005 -0.00005 -0.00000 2.09768 A53 2.07833 -0.00000 -0.00002 0.00001 -0.00001 2.07832 A54 2.08877 0.00000 -0.00004 0.00004 -0.00000 2.08877 A55 2.10188 0.00000 -0.00004 0.00004 0.00000 2.10188 A56 2.09250 -0.00000 0.00008 -0.00008 -0.00000 2.09250 A57 2.09246 0.00000 -0.00004 0.00004 -0.00000 2.09245 A58 2.09385 0.00000 -0.00005 0.00005 0.00000 2.09386 A59 2.09687 -0.00001 0.00009 -0.00009 0.00000 2.09687 A60 2.08857 0.00000 -0.00007 0.00006 -0.00001 2.08856 A61 2.09257 -0.00000 0.00008 -0.00008 0.00000 2.09258 A62 2.10204 0.00000 -0.00001 0.00002 0.00001 2.10205 A63 2.10704 0.00000 0.00000 0.00001 0.00002 2.10706 A64 2.08234 -0.00001 0.00001 -0.00005 -0.00004 2.08230 A65 2.09377 0.00000 -0.00001 0.00003 0.00002 2.09379 A66 2.09990 -0.00001 0.00002 -0.00002 -0.00000 2.09990 A67 2.13681 0.00001 0.00002 -0.00002 -0.00000 2.13680 A68 2.04584 0.00000 -0.00003 0.00004 0.00000 2.04584 A69 2.09388 0.00000 0.00003 -0.00002 0.00001 2.09389 A70 2.08723 0.00000 0.00000 0.00001 0.00001 2.08724 A71 2.10206 -0.00000 -0.00003 0.00001 -0.00003 2.10203 A72 2.07086 -0.00000 0.00001 0.00000 0.00001 2.07088 A73 2.07691 -0.00000 0.00004 -0.00002 0.00001 2.07693 A74 2.13541 0.00000 -0.00005 0.00002 -0.00003 2.13538 A75 2.06355 -0.00000 0.00003 -0.00001 0.00002 2.06357 A76 2.09988 0.00000 -0.00002 0.00000 -0.00002 2.09986 A77 2.11976 -0.00000 -0.00001 0.00001 -0.00000 2.11976 A78 2.08221 0.00000 -0.00002 0.00001 -0.00001 2.08220 A79 2.11954 -0.00000 -0.00001 -0.00000 -0.00001 2.11954 A80 2.08143 0.00000 0.00003 -0.00001 0.00001 2.08144 A81 2.08342 0.00001 -0.00001 0.00001 0.00001 2.08343 A82 2.05423 -0.00000 -0.00003 0.00003 -0.00000 2.05423 A83 2.14548 -0.00001 0.00004 -0.00004 -0.00000 2.14548 A84 3.14136 -0.00001 -0.00004 -0.00008 -0.00012 3.14124 A85 3.14163 0.00005 0.00010 0.00110 0.00120 3.14283 D1 0.00069 -0.00000 0.00003 -0.00018 -0.00015 0.00055 D2 3.14077 -0.00000 0.00022 -0.00021 0.00001 3.14078 D3 0.00751 0.00000 -0.00005 0.00018 0.00013 0.00764 D4 -3.10941 0.00000 0.00003 0.00004 0.00006 -3.10935 D5 1.27593 -0.00000 0.00001 -0.00030 -0.00029 1.27564 D6 -0.83525 0.00001 -0.00002 -0.00025 -0.00028 -0.83552 D7 -2.94192 -0.00000 -0.00005 -0.00026 -0.00031 -2.94223 D8 0.00864 0.00000 0.00006 0.00000 0.00006 0.00870 D9 3.06107 0.00000 0.00001 -0.00015 -0.00014 3.06093 D10 -0.01036 -0.00000 -0.00005 -0.00001 -0.00005 -0.01041 D11 3.13869 0.00000 0.00009 -0.00005 0.00004 3.13873 D12 -3.05351 0.00000 0.00002 0.00016 0.00018 -3.05333 D13 0.09554 0.00001 0.00015 0.00012 0.00027 0.09581 D14 -1.55981 0.00001 0.00028 -0.00011 0.00017 -1.55964 D15 2.58375 0.00000 0.00019 -0.00000 0.00018 2.58393 D16 0.53449 0.00000 0.00027 -0.00005 0.00022 0.53471 D17 1.47369 0.00000 0.00022 -0.00030 -0.00008 1.47362 D18 -0.66593 -0.00000 0.00012 -0.00019 -0.00006 -0.66600 D19 -2.71519 0.00000 0.00021 -0.00024 -0.00003 -2.71522 D20 -0.00446 -0.00000 -0.00005 0.00000 -0.00005 -0.00451 D21 3.12929 -0.00000 0.00001 -0.00003 -0.00002 3.12927 D22 -0.00145 0.00000 0.00003 -0.00001 0.00002 -0.00143 D23 -3.13505 -0.00000 -0.00004 0.00003 -0.00001 -3.13506 D24 0.00698 -0.00000 0.00001 0.00001 0.00002 0.00700 D25 3.14076 -0.00000 -0.00013 0.00005 -0.00008 3.14068 D26 -0.00878 0.00000 -0.00001 0.00012 0.00011 -0.00866 D27 3.13432 -0.00000 -0.00019 0.00015 -0.00004 3.13428 D28 0.01493 -0.00000 -0.00003 0.00002 -0.00001 0.01493 D29 -3.13818 -0.00000 0.00001 -0.00001 -0.00000 -3.13818 D30 0.93849 0.00000 -0.00028 0.00006 -0.00022 0.93827 D31 3.06137 -0.00002 -0.00031 0.00001 -0.00030 3.06107 D32 -1.10887 -0.00000 -0.00024 0.00002 -0.00022 -1.10909 D33 3.06029 0.00001 -0.00013 -0.00006 -0.00019 3.06010 D34 -1.10002 -0.00001 -0.00016 -0.00011 -0.00027 -1.10029 D35 1.01294 0.00000 -0.00009 -0.00010 -0.00020 1.01274 D36 -1.12455 0.00001 -0.00027 0.00006 -0.00021 -1.12476 D37 0.99833 -0.00001 -0.00031 0.00002 -0.00029 0.99804 D38 3.11128 0.00000 -0.00024 0.00002 -0.00022 3.11106 D39 -1.03833 -0.00000 0.00007 0.00001 0.00008 -1.03825 D40 1.08104 0.00000 0.00016 -0.00002 0.00013 1.08117 D41 -3.13605 -0.00000 0.00006 0.00001 0.00007 -3.13598 D42 3.12999 0.00000 0.00008 0.00000 0.00008 3.13007 D43 -1.03382 0.00001 0.00016 -0.00003 0.00013 -1.03369 D44 1.03227 0.00000 0.00006 0.00001 0.00007 1.03234 D45 1.03408 -0.00000 0.00007 0.00000 0.00007 1.03415 D46 -3.12973 0.00000 0.00016 -0.00003 0.00012 -3.12961 D47 -1.06364 -0.00000 0.00006 0.00001 0.00006 -1.06358 D48 -0.03525 -0.00001 -0.00000 -0.00018 -0.00018 -0.03543 D49 -3.13748 -0.00000 -0.00006 -0.00001 -0.00007 -3.13755 D50 2.03983 0.00000 -0.00003 -0.00012 -0.00016 2.03967 D51 -1.06240 0.00000 -0.00009 0.00005 -0.00004 -1.06245 D52 -2.14215 0.00000 0.00003 -0.00015 -0.00011 -2.14226 D53 1.03881 0.00001 -0.00002 0.00002 -0.00000 1.03881 D54 1.00513 -0.00001 0.00026 -0.00001 0.00025 1.00538 D55 3.10187 -0.00001 0.00028 0.00002 0.00029 3.10216 D56 -1.08637 -0.00001 0.00018 0.00004 0.00022 -1.08615 D57 -1.11440 0.00001 0.00039 -0.00005 0.00035 -1.11405 D58 0.98234 0.00001 0.00042 -0.00002 0.00039 0.98274 D59 3.07728 0.00001 0.00031 0.00001 0.00032 3.07761 D60 3.09120 -0.00000 0.00041 -0.00014 0.00028 3.09148 D61 -1.09525 0.00000 0.00044 -0.00011 0.00032 -1.09492 D62 0.99970 -0.00000 0.00033 -0.00008 0.00025 0.99995 D63 2.33890 -0.00000 -0.00008 -0.00019 -0.00027 2.33863 D64 -0.80434 0.00000 0.00012 -0.00022 -0.00010 -0.80444 D65 -1.80977 -0.00000 -0.00014 -0.00018 -0.00032 -1.81009 D66 1.33017 0.00000 0.00006 -0.00021 -0.00015 1.33002 D67 0.27635 0.00000 -0.00014 -0.00010 -0.00024 0.27611 D68 -2.86689 0.00001 0.00005 -0.00013 -0.00007 -2.86697 D69 -0.01410 -0.00000 0.00005 -0.00016 -0.00010 -0.01420 D70 3.13999 -0.00000 0.00001 -0.00012 -0.00011 3.13988 D71 3.10031 0.00000 -0.00003 0.00001 -0.00002 3.10028 D72 -0.02879 0.00000 -0.00007 0.00004 -0.00003 -0.02882 D73 2.85364 0.00000 0.00018 0.00019 0.00037 2.85401 D74 -0.28592 0.00000 0.00022 0.00014 0.00036 -0.28557 D75 -0.30105 0.00000 0.00022 0.00015 0.00037 -0.30068 D76 2.84257 0.00000 0.00027 0.00010 0.00036 2.84293 D77 3.13250 0.00000 0.00001 0.00001 0.00002 3.13252 D78 -0.02916 0.00000 0.00008 -0.00004 0.00004 -0.02912 D79 -0.01111 0.00000 -0.00003 0.00006 0.00003 -0.01108 D80 3.11042 0.00000 0.00004 0.00001 0.00005 3.11047 D81 -3.13591 -0.00000 -0.00003 0.00001 -0.00001 -3.13592 D82 -0.00282 -0.00000 -0.00001 -0.00001 -0.00002 -0.00284 D83 0.00767 -0.00000 0.00001 -0.00003 -0.00002 0.00765 D84 3.14076 -0.00000 0.00003 -0.00006 -0.00003 3.14073 D85 0.00690 0.00000 0.00003 -0.00003 -0.00000 0.00690 D86 3.13838 -0.00000 0.00004 -0.00006 -0.00002 3.13836 D87 -3.11484 0.00000 -0.00004 0.00002 -0.00002 -3.11487 D88 0.01663 -0.00000 -0.00003 -0.00001 -0.00004 0.01660 D89 3.13877 -0.00000 0.00000 -0.00006 -0.00006 3.13871 D90 0.00084 -0.00000 -0.00001 -0.00002 -0.00004 0.00080 D91 0.00724 -0.00000 -0.00001 -0.00004 -0.00005 0.00719 D92 -3.13069 -0.00000 -0.00003 0.00000 -0.00002 -3.13072 D93 3.14103 0.00000 -0.00001 0.00009 0.00007 3.14110 D94 0.00312 0.00000 0.00000 0.00004 0.00005 0.00317 D95 -0.00422 0.00000 -0.00000 0.00005 0.00005 -0.00418 D96 3.14105 0.00000 0.00001 0.00001 0.00002 3.14107 D97 -0.00009 -0.00000 0.00000 -0.00002 -0.00002 -0.00011 D98 -3.13313 -0.00000 -0.00002 0.00000 -0.00001 -3.13314 D99 3.13779 0.00000 -0.00001 0.00002 0.00001 3.13780 D100 0.00476 0.00000 -0.00003 0.00004 0.00001 0.00477 D101 -3.10337 0.00000 0.00004 0.00007 0.00011 -3.10326 D102 0.03164 0.00000 0.00007 0.00005 0.00012 0.03175 D103 0.00086 0.00000 0.00010 -0.00009 0.00001 0.00087 D104 3.13587 -0.00000 0.00012 -0.00011 0.00001 3.13588 D105 -0.02817 0.00000 0.00009 -0.00017 -0.00009 -0.02826 D106 3.10209 -0.00000 -0.00007 -0.00004 -0.00011 3.10198 D107 -3.13155 0.00000 0.00003 -0.00001 0.00002 -3.13153 D108 -0.00129 -0.00000 -0.00013 0.00012 -0.00000 -0.00130 D109 3.13950 -0.00000 -0.00003 0.00003 -0.00001 3.13949 D110 0.00024 0.00000 -0.00002 0.00001 -0.00002 0.00023 D111 0.00454 -0.00000 -0.00006 0.00005 -0.00001 0.00453 D112 -3.13471 0.00000 -0.00005 0.00003 -0.00002 -3.13473 D113 -3.14020 0.00000 -0.00002 0.00003 0.00001 -3.14019 D114 0.00066 0.00000 -0.00000 -0.00001 -0.00001 0.00065 D115 -0.00095 -0.00000 -0.00003 0.00005 0.00002 -0.00093 D116 3.13991 -0.00000 -0.00001 0.00001 -0.00000 3.13990 D117 0.00053 0.00000 0.00000 -0.00002 -0.00002 0.00051 D118 3.14119 -0.00000 -0.00002 -0.00001 -0.00003 3.14116 D119 -3.14032 0.00000 -0.00001 0.00002 0.00001 -3.14031 D120 0.00034 -0.00000 -0.00004 0.00003 -0.00001 0.00033 D121 3.13104 -0.00000 -0.00008 0.00006 -0.00002 3.13102 D122 0.00060 0.00000 0.00008 -0.00007 0.00001 0.00061 D123 -0.00964 -0.00000 -0.00006 0.00005 -0.00000 -0.00965 D124 -3.14008 0.00000 0.00010 -0.00008 0.00002 -3.14006 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002518 0.000006 NO RMS Displacement 0.000417 0.000004 NO Predicted change in Energy=-6.549184D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995780 7.981537 6.703264 2 9 0 -2.019100 10.795375 2.824889 3 9 0 2.458080 9.483507 0.049475 4 8 0 1.049063 8.394505 4.501583 5 7 0 1.084592 11.155111 5.098555 6 7 0 2.103707 10.869562 5.935142 7 7 0 2.711230 12.477047 4.462803 8 7 0 -0.528788 7.361575 6.475458 9 7 0 3.814940 4.269676 11.915722 10 6 0 3.051634 11.689156 5.515397 11 6 0 1.465024 12.105798 4.226430 12 6 0 -0.144904 10.402925 5.142946 13 6 0 -0.084934 9.167233 4.202049 14 6 0 -1.387609 8.320131 4.370297 15 6 0 -1.374983 7.097836 3.445132 16 6 0 -1.518964 7.872537 5.797865 17 6 0 -2.201533 7.295552 8.059887 18 6 0 -0.887806 7.036133 7.763446 19 6 0 3.016867 4.741743 11.213309 20 6 0 0.112476 6.452812 8.663893 21 6 0 -0.089234 6.420804 10.052048 22 6 0 0.857971 5.857505 10.892334 23 6 0 2.035485 5.320533 10.350655 24 6 0 2.252918 5.354712 8.965986 25 6 0 1.296214 5.917285 8.134728 26 6 0 0.059815 9.645695 2.766352 27 6 0 1.200389 9.326905 2.029651 28 6 0 1.345784 9.805426 0.735368 29 6 0 0.387748 10.604270 0.126998 30 6 0 -0.755546 10.928803 0.851469 31 6 0 -0.898551 10.448973 2.144363 32 1 0 4.021967 11.723314 5.992002 33 1 0 0.810454 12.491771 3.458052 34 1 0 0.855814 7.946984 5.349917 35 1 0 -2.243269 8.953932 4.123215 36 1 0 -2.739642 7.102574 8.977395 37 1 0 -0.985189 6.855886 10.483590 38 1 0 0.698435 5.837998 11.965486 39 1 0 3.165405 4.938620 8.551308 40 1 0 1.455872 5.939229 7.062071 41 1 0 1.970735 8.710702 2.476537 42 1 0 0.536083 10.961558 -0.886325 43 1 0 -1.537208 11.549938 0.426913 44 1 0 -0.973361 11.057827 4.870736 45 1 0 -0.280058 10.077106 6.175504 46 1 0 -0.495476 6.482807 3.648731 47 1 0 -2.270994 6.491142 3.599074 48 1 0 -1.345131 7.410966 2.398260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890131 0.000000 3 F 8.733466 5.428541 0.000000 4 O 4.623711 4.241356 4.795052 0.000000 5 N 5.412587 3.864177 5.493081 2.824638 0.000000 6 N 5.910624 5.164951 6.057047 3.048487 1.349079 7 N 7.602582 5.280796 5.338804 4.408112 2.190354 8 N 2.553879 5.228639 7.397110 2.729971 4.346237 9 N 9.345241 12.619984 13.031996 8.923774 10.066667 10 C 7.192266 5.809477 5.923976 3.986581 2.080437 11 C 6.560717 3.977517 5.030857 3.744653 1.345041 12 C 4.052803 3.006662 5.793470 2.422943 1.442017 13 C 4.016836 2.878960 4.879634 1.404557 2.474504 14 C 2.853699 2.985615 5.900193 2.441340 3.831350 15 C 3.744774 3.804126 5.649273 2.945070 5.024419 16 C 1.735688 4.199011 7.173290 2.923621 4.247685 17 C 1.715176 6.299781 9.521862 4.943238 5.870630 18 C 2.541914 6.308809 8.757279 4.029440 5.287530 19 C 8.184662 11.505347 12.141983 7.890639 9.069465 20 C 3.980241 7.582574 9.428423 4.687450 5.980657 21 C 4.700877 8.665626 10.766635 5.999906 6.951879 22 C 6.075460 9.886545 11.544516 6.878560 7.853908 23 C 6.760032 10.151389 11.118599 6.680866 7.907658 24 C 6.290386 9.250082 9.828185 5.533579 7.068709 25 C 4.973071 7.936085 8.912866 4.404252 6.057883 26 C 5.254080 2.376357 3.627590 2.356930 2.961025 27 C 6.423435 3.626832 2.351044 2.646265 3.574061 28 C 7.602074 4.082712 1.345840 4.032756 4.574633 29 C 7.846927 3.620504 2.355503 4.945442 5.050286 30 C 6.924488 2.347074 3.613789 4.796104 4.634119 31 C 5.591976 1.356001 4.072794 3.683820 3.627496 32 H 7.984708 6.883761 6.540345 4.705367 3.122384 33 H 6.735060 3.359320 4.835569 4.234794 2.133790 34 H 4.082587 4.770139 5.746551 0.978412 3.226081 35 H 2.858055 2.264247 6.243276 3.360889 4.107448 36 H 2.451500 7.211747 10.601553 6.004687 6.789199 37 H 4.427237 8.674344 11.297400 6.503071 7.194855 38 H 6.777386 10.747609 12.584809 7.897374 8.693420 39 H 7.115814 9.693943 9.666306 5.729076 7.409187 40 H 4.910903 7.321973 7.921037 3.570710 5.585577 41 H 6.562254 4.515085 2.593331 2.247281 3.692609 42 H 8.885744 4.508845 2.598929 5.990198 6.013078 43 H 7.365698 2.559663 4.513859 5.766151 5.371588 44 H 4.112408 2.312562 6.123547 3.364485 2.072808 45 H 3.470604 3.842759 6.736319 2.720243 2.045527 46 H 4.222308 4.647407 5.539164 2.601452 5.140917 47 H 3.518890 4.380551 6.627069 3.931933 5.938097 48 H 4.645778 3.477135 4.927133 3.335189 5.216681 6 7 8 9 10 6 N 0.000000 7 N 2.262935 0.000000 8 N 4.419044 6.380953 0.000000 9 N 9.069407 11.141146 7.617367 0.000000 10 C 1.321547 1.358161 5.698166 9.828300 0.000000 11 C 2.203609 1.321638 5.616143 11.227294 2.086231 12 C 2.429316 3.594729 3.342569 9.958293 3.465684 13 C 3.269815 4.340668 2.936970 9.934577 4.233561 14 C 4.597568 5.838578 2.467409 10.020287 5.689329 15 C 5.703276 6.831449 3.157290 10.328828 6.705307 16 C 4.703695 6.393625 1.304095 8.880277 5.961269 17 C 5.985247 7.995133 2.304962 7.760241 7.305748 18 C 5.194904 7.311009 1.376124 6.856420 6.497964 19 C 8.138984 10.271206 6.471663 1.163251 8.985207 20 C 5.560464 7.790641 2.454855 5.389687 6.780190 21 C 6.445878 8.704042 3.724279 4.831482 7.629009 22 C 7.158654 9.412321 4.867661 3.508873 8.229931 23 C 7.091765 9.291885 5.075283 2.592334 8.060498 24 C 6.294589 8.438979 4.238882 3.509723 7.257389 25 C 5.478619 7.649561 2.858283 4.832651 6.576996 26 C 3.964414 4.233734 4.395580 11.256710 4.547962 27 C 4.295188 4.257495 5.159242 11.408148 4.599757 28 C 5.361388 4.784952 6.514220 12.717766 5.413597 29 C 6.062131 5.263560 7.187354 13.814729 6.108036 30 C 5.832887 5.239974 6.663767 13.698577 6.068358 31 C 4.853911 4.745394 5.331710 12.485197 5.339090 32 H 2.100440 2.150488 6.322015 9.523132 1.081603 33 H 3.231105 2.150044 6.100592 12.172180 3.146386 34 H 3.231283 4.975039 1.877943 8.086335 4.341988 35 H 5.084184 6.088902 3.317844 10.925535 6.120100 36 H 6.848615 8.886986 3.348827 7.721504 8.158495 37 H 6.807294 9.028336 4.065605 5.637440 8.021183 38 H 7.978501 10.218541 5.828188 3.489228 9.020934 39 H 6.568683 8.587784 4.881283 3.491226 7.402664 40 H 5.098808 7.146690 2.511187 5.648941 6.164439 41 H 4.079254 4.321914 4.905011 10.593489 4.390239 42 H 6.999881 5.970020 8.263757 14.812987 6.916606 43 H 6.637753 5.932719 7.425914 14.616444 6.853431 44 H 3.261403 3.969484 4.054017 10.892137 4.124894 45 H 2.523509 4.200103 2.743347 9.134843 3.759603 46 H 5.588117 6.846649 2.960360 9.582316 6.570578 47 H 6.615572 7.835792 3.473690 10.542302 7.682578 48 H 6.030415 6.810402 4.158413 11.272804 6.881205 11 12 13 14 15 11 C 0.000000 12 C 2.516276 0.000000 13 C 3.322368 1.554290 0.000000 14 C 4.742308 2.545453 1.562962 0.000000 15 C 5.809969 3.913985 2.553341 1.533002 0.000000 16 C 5.412401 2.952934 2.505854 1.501847 2.481178 17 C 7.160831 4.732234 4.781850 3.914755 4.692359 18 C 6.614211 4.330614 4.227261 3.662228 4.346146 19 C 10.269079 8.882290 8.852338 8.889943 9.229523 20 C 7.312777 5.297802 5.226385 4.916513 5.464801 21 C 8.286899 6.321366 6.462613 6.129887 6.764825 22 C 9.156635 7.397437 7.523515 7.324215 7.873076 23 C 9.158132 7.596383 7.556363 7.515308 7.904198 24 C 8.286213 6.771236 6.534215 6.570199 6.832275 25 C 7.321269 5.581088 5.285422 5.210328 5.524608 26 C 3.187247 2.502699 1.520232 2.534718 3.001828 27 C 3.552198 3.558122 2.529203 3.631797 3.688479 28 C 4.182516 4.691044 3.804224 4.784375 4.698557 29 C 4.496716 5.048167 4.346786 5.135637 5.139291 30 C 4.207922 4.366486 3.844378 4.425700 4.667665 31 C 3.559010 3.092184 2.557128 3.118642 3.626169 32 H 3.130734 4.452768 5.157918 6.593565 7.550408 33 H 1.080667 2.848658 3.522472 4.802734 5.819865 34 H 4.350758 2.660060 1.921357 2.476256 3.053803 35 H 4.867890 2.746374 2.170281 1.093117 2.158427 36 H 8.079798 5.685770 5.840738 4.953362 5.698092 37 H 8.527436 6.466069 6.753557 6.299072 7.053394 38 H 9.988291 8.252081 8.483420 8.258297 8.859045 39 H 8.541915 7.241112 6.882000 7.045950 7.165917 40 H 6.787305 5.115673 4.579718 4.582546 4.736914 41 H 3.852862 3.801221 2.722423 3.875222 3.838403 42 H 5.320948 6.093269 5.431098 6.189491 6.110814 43 H 4.874290 5.049268 4.694469 5.099442 5.381187 44 H 2.731134 1.090567 2.193352 2.813720 4.227904 45 H 3.310557 1.091147 2.181850 2.751800 4.186865 46 H 5.982920 4.209858 2.771435 2.166177 1.092358 47 H 6.773165 4.712307 3.507691 2.172638 1.092983 48 H 5.768936 4.233870 2.815355 2.171938 1.093107 16 17 18 19 20 16 C 0.000000 17 C 2.432192 0.000000 18 C 2.227430 1.371516 0.000000 19 C 7.726750 6.610424 5.693176 0.000000 20 C 3.590450 2.535680 1.466844 4.226437 0.000000 21 C 4.716962 3.032441 2.500809 3.716939 1.403099 22 C 5.971917 4.410363 3.771849 2.451282 2.424068 23 C 6.314645 5.205828 4.264102 1.429083 2.797354 24 C 5.532046 4.942673 3.759977 2.451491 2.424578 25 C 4.148393 3.760247 2.481857 3.717554 1.402869 26 C 3.850545 6.217586 5.716532 10.205096 6.706583 27 C 4.869240 7.215485 6.518021 10.424149 7.311438 28 C 6.129577 8.516543 7.877295 11.756727 8.696124 29 C 6.576978 8.976788 8.524903 12.813578 9.496786 30 C 5.864333 8.200773 7.933839 12.644308 9.045547 31 C 4.513425 6.829000 6.574320 11.408275 7.713348 32 H 6.750414 7.912849 7.015237 8.775796 7.085289 33 H 5.677872 7.566349 7.154334 11.183702 8.003560 34 H 2.417803 4.137109 3.113676 7.023039 3.710463 35 H 2.120962 4.271926 4.332033 9.781666 5.694109 36 H 3.491749 1.081029 2.215262 6.611371 2.941947 37 H 4.824367 2.747205 2.727848 4.584598 2.163015 38 H 6.862635 5.078187 4.648530 2.672577 3.409086 39 H 6.175163 5.882232 4.631285 2.673401 3.409667 40 H 3.766371 4.026396 2.681036 4.593850 2.152746 41 H 4.889963 7.112262 6.239138 9.652886 6.843578 42 H 7.644845 10.048326 9.604945 13.829010 10.569527 43 H 6.509280 8.763756 8.638338 13.543908 9.825985 44 H 3.362041 5.082697 4.954706 9.800156 6.064094 45 H 2.556878 3.870402 3.484026 8.044581 4.413804 46 H 2.756385 4.798905 4.170249 8.520018 5.051965 47 H 2.703421 4.533294 4.421789 9.433899 5.597748 48 H 3.435196 5.727195 5.397672 10.191019 6.503908 21 22 23 24 25 21 C 0.000000 22 C 1.385852 0.000000 23 C 2.411265 1.402960 0.000000 24 C 2.793163 2.430945 1.402053 0.000000 25 C 2.418495 2.792853 2.411010 1.386637 0.000000 26 C 7.968908 9.001057 8.951645 7.852242 6.652005 27 C 8.629450 9.523715 9.272945 8.062189 6.993329 28 C 10.015761 10.908162 10.632200 9.400788 8.358864 29 C 10.781257 11.774776 11.625664 10.448178 9.322921 30 C 10.267262 11.363999 11.378800 10.294015 9.075841 31 C 8.911375 10.034637 10.112007 9.078425 7.825449 32 H 7.842357 8.272355 7.996222 7.247980 6.762468 33 H 9.008155 9.964151 10.021743 9.129932 8.082767 34 H 5.033128 5.923202 5.770377 4.663446 3.474018 35 H 6.797621 8.063902 8.383933 7.524793 6.151536 36 H 2.940128 4.261456 5.278575 5.289689 4.289887 37 H 1.085476 2.135667 3.391085 3.878399 3.406306 38 H 2.149728 1.085121 2.159434 3.412767 3.877929 39 H 3.878372 3.413064 2.158755 1.085229 2.150628 40 H 3.399887 3.877510 3.396104 2.145189 1.084696 41 H 8.177742 8.955703 8.573165 7.311309 6.346123 42 H 11.859910 12.841020 12.662507 11.465264 10.363488 43 H 11.002175 12.151778 12.249501 11.209891 9.958186 44 H 7.009255 8.164360 8.485235 7.726932 6.498444 45 H 5.332218 6.430290 6.739333 6.041835 4.860792 46 H 6.416491 7.395446 7.257578 6.090934 4.863552 47 H 6.812188 7.961380 8.093203 7.110626 5.798831 48 H 7.819090 8.911576 8.890391 7.765898 6.489595 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409176 1.387548 0.000000 29 C 2.827118 2.431488 1.387840 0.000000 30 C 2.444986 2.789242 2.385591 1.391870 0.000000 31 C 1.396635 2.382801 2.726987 2.397591 1.386457 32 H 5.515430 5.422574 6.202616 6.989856 7.062645 33 H 3.023583 3.494103 3.862128 3.851917 3.418991 34 H 3.192811 3.612075 4.998794 5.878702 5.632385 35 H 2.761124 4.047332 5.008378 5.061187 4.100946 36 H 7.271965 8.291118 9.587863 10.018581 9.198225 37 H 8.272292 9.074788 10.448016 11.099294 10.460360 38 H 9.976495 10.542545 11.927912 12.765722 12.310635 39 H 8.078797 8.102491 9.385400 10.525396 10.513975 40 H 5.842950 6.071810 7.415306 8.426074 8.267877 41 H 2.147050 1.082981 2.149571 3.407607 3.872135 42 H 3.911570 3.408270 2.149918 1.084658 2.165481 43 H 3.413151 3.873639 3.383801 2.165570 1.084920 44 H 2.736786 3.974046 4.903897 4.955944 4.027232 45 H 3.453107 4.465717 5.684387 6.108052 5.412654 46 H 3.330286 3.685956 4.787245 5.492644 5.259201 47 H 4.009650 4.749225 5.680349 6.003502 5.434956 48 H 2.665216 3.207237 3.967326 4.284704 3.887847 31 32 33 34 35 31 C 0.000000 32 H 6.374933 0.000000 33 H 2.969764 4.162361 0.000000 34 H 4.428693 4.969655 4.923038 0.000000 35 H 2.821218 7.100354 4.720590 3.481818 0.000000 36 H 7.828047 8.716833 8.491747 5.176768 5.218905 37 H 9.080775 8.302881 9.183993 5.561869 6.814611 38 H 10.966581 9.020273 10.801004 6.945383 8.936659 39 H 9.377029 7.301768 9.409418 4.963202 8.061296 40 H 7.075659 6.417595 7.506086 2.706034 5.604369 41 H 3.371161 5.063781 4.075059 3.175315 4.530843 42 H 3.392048 7.748745 4.614157 6.934018 6.070491 43 H 2.137672 7.867954 3.947957 6.553152 4.571698 44 H 2.794532 5.162694 2.689585 3.640445 2.568624 45 H 4.095231 4.609891 3.795309 2.551318 3.054114 46 H 4.260994 7.304870 6.152192 2.619892 3.063719 47 H 4.434434 8.526611 6.747055 3.868055 2.518099 48 H 3.081133 7.766406 5.619989 3.720719 2.482511 36 37 38 39 40 36 H 0.000000 37 H 2.325421 0.000000 38 H 4.727390 2.463068 0.000000 39 H 6.303478 4.963572 4.307137 0.000000 40 H 4.756488 4.301841 4.962604 2.478215 0.000000 41 H 8.187483 8.734456 9.995565 7.249736 5.382681 42 H 11.086709 12.183833 13.836411 11.500349 9.447052 43 H 9.712653 11.111957 13.067633 11.481720 9.190425 44 H 5.968955 7.011461 8.965322 8.253526 6.074798 45 H 4.769485 5.425226 7.242332 6.627194 4.574001 46 H 5.815072 6.862529 8.426721 6.310454 3.969147 47 H 5.433214 7.013051 8.901739 7.515942 5.117274 48 H 6.732368 8.112350 9.908693 8.019815 5.635846 41 42 43 44 45 41 H 0.000000 42 H 4.293416 0.000000 43 H 4.956600 2.523752 0.000000 44 H 4.461938 5.952432 4.506402 0.000000 45 H 4.540428 7.163643 6.065967 1.773387 0.000000 46 H 3.524166 6.456784 6.094353 4.759463 4.398861 47 H 4.917194 6.926983 6.016017 4.914833 4.843651 48 H 3.562360 5.189814 4.588485 4.421645 4.744497 46 47 48 46 H 0.000000 47 H 1.776232 0.000000 48 H 1.773998 1.773486 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328376 0.0737779 0.0661666 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9391475454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8847499729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000183 -0.000003 0.000053 Rot= 1.000000 0.000001 -0.000003 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2258. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1611 1394. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174921 A.U. after 6 cycles NFock= 6 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 -0.000001941 -0.000010226 0.000000945 2 9 0.000004753 0.000002405 -0.000004983 3 9 0.000009185 0.000002050 -0.000004284 4 8 0.000000703 -0.000000449 -0.000002087 5 7 -0.000014617 0.000020007 0.000006812 6 7 0.000010373 -0.000000935 -0.000000042 7 7 0.000001464 0.000001764 0.000002400 8 7 -0.000014020 0.000006818 -0.000015801 9 7 -0.000003077 0.000022244 -0.000007000 10 6 -0.000006382 0.000001232 0.000005570 11 6 -0.000005374 -0.000014098 0.000006865 12 6 0.000001742 -0.000018540 -0.000013578 13 6 -0.000012632 0.000014094 -0.000008897 14 6 0.000015679 -0.000001449 0.000006692 15 6 0.000003688 0.000004817 0.000009262 16 6 0.000020131 -0.000013832 0.000000498 17 6 -0.000002767 0.000006175 -0.000004200 18 6 0.000007063 -0.000008021 0.000006275 19 6 0.000003874 -0.000036721 0.000014709 20 6 0.000002687 -0.000001339 -0.000002980 21 6 0.000001223 -0.000005395 -0.000013407 22 6 0.000006300 -0.000000591 -0.000010282 23 6 -0.000002555 0.000016137 -0.000000349 24 6 -0.000005342 0.000006185 0.000004470 25 6 -0.000007974 0.000005548 0.000006817 26 6 0.000001892 -0.000006172 -0.000000030 27 6 0.000007399 0.000000175 0.000000752 28 6 -0.000018593 0.000004174 0.000014262 29 6 0.000013615 0.000001279 -0.000006964 30 6 0.000003228 -0.000002128 0.000001776 31 6 -0.000013744 -0.000000018 0.000003851 32 1 -0.000002040 0.000005543 0.000001647 33 1 -0.000001841 0.000005475 -0.000000336 34 1 -0.000000421 -0.000006119 0.000007693 35 1 -0.000001029 0.000001973 -0.000001773 36 1 -0.000001313 -0.000000982 -0.000000753 37 1 -0.000003038 -0.000002358 0.000001104 38 1 -0.000000158 -0.000001200 0.000000182 39 1 0.000001225 0.000002159 0.000002034 40 1 0.000001517 0.000000121 -0.000001904 41 1 0.000000558 0.000003562 -0.000000356 42 1 0.000000000 0.000001314 0.000002686 43 1 -0.000000909 -0.000000558 -0.000001321 44 1 -0.000005254 0.000005618 -0.000005926 45 1 0.000002628 -0.000003048 0.000004549 46 1 0.000001368 0.000001282 -0.000000560 47 1 -0.000000218 -0.000006962 -0.000002411 48 1 0.000002945 -0.000001011 -0.000001627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036721 RMS 0.000007753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028541 RMS 0.000004422 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= -4.10D-08 DEPred=-6.55D-08 R= 6.27D-01 Trust test= 6.27D-01 RLast= 2.14D-03 DXMaxT set to 6.31D-02 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00241 0.00267 0.00358 0.00813 0.00892 Eigenvalues --- 0.01052 0.01154 0.01313 0.01598 0.01638 Eigenvalues --- 0.01802 0.01886 0.02045 0.02064 0.02125 Eigenvalues --- 0.02132 0.02155 0.02165 0.02170 0.02174 Eigenvalues --- 0.02189 0.02200 0.02204 0.02217 0.02219 Eigenvalues --- 0.02228 0.02241 0.02244 0.02253 0.02313 Eigenvalues --- 0.02368 0.02450 0.02510 0.02543 0.03116 Eigenvalues --- 0.04257 0.04521 0.04842 0.05088 0.05418 Eigenvalues --- 0.05554 0.05600 0.05637 0.05978 0.06329 Eigenvalues --- 0.06849 0.08329 0.08460 0.09389 0.12459 Eigenvalues --- 0.15068 0.15728 0.15973 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16025 0.16068 0.16101 0.16349 0.16674 Eigenvalues --- 0.18808 0.19365 0.20576 0.22025 0.22398 Eigenvalues --- 0.22669 0.22966 0.23252 0.23517 0.23713 Eigenvalues --- 0.24338 0.24484 0.24670 0.24974 0.24993 Eigenvalues --- 0.25028 0.25143 0.25272 0.25845 0.26061 Eigenvalues --- 0.26737 0.28153 0.29088 0.30103 0.30478 Eigenvalues --- 0.31173 0.33103 0.34053 0.34431 0.34502 Eigenvalues --- 0.34541 0.34608 0.34804 0.35017 0.35282 Eigenvalues --- 0.35360 0.35383 0.35393 0.35431 0.35447 Eigenvalues --- 0.35643 0.35887 0.35914 0.36138 0.36564 Eigenvalues --- 0.39452 0.41110 0.41571 0.41853 0.42329 Eigenvalues --- 0.43093 0.43715 0.44676 0.45376 0.46393 Eigenvalues --- 0.46562 0.46778 0.46881 0.47030 0.47336 Eigenvalues --- 0.47785 0.47866 0.48832 0.49840 0.52336 Eigenvalues --- 0.53110 0.53918 0.54252 0.56165 0.59736 Eigenvalues --- 0.64375 0.66214 1.26241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.89578795D-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: 0.92290 0.05537 0.11873 -0.08614 -0.00854 RFO-DIIS coefs: -0.05794 0.03392 0.02170 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045090 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27998 0.00000 0.00002 -0.00000 0.00002 3.27999 R2 3.24121 -0.00001 -0.00002 0.00001 -0.00001 3.24120 R3 2.56247 -0.00001 -0.00001 0.00001 -0.00001 2.56246 R4 2.54327 0.00001 0.00002 -0.00001 0.00001 2.54327 R5 2.65423 0.00000 0.00004 -0.00004 0.00000 2.65423 R6 1.84893 0.00001 0.00000 0.00001 0.00001 1.84894 R7 2.54939 0.00001 -0.00001 0.00003 0.00002 2.54941 R8 2.54176 -0.00001 0.00001 -0.00001 -0.00001 2.54175 R9 2.72502 0.00000 0.00004 -0.00004 0.00001 2.72503 R10 2.49736 -0.00000 -0.00001 -0.00000 -0.00001 2.49736 R11 2.56655 -0.00000 0.00002 -0.00002 -0.00000 2.56655 R12 2.49753 0.00000 -0.00000 0.00001 0.00001 2.49754 R13 2.46438 -0.00002 0.00001 -0.00003 -0.00002 2.46436 R14 2.60050 0.00000 0.00000 -0.00000 0.00000 2.60050 R15 2.19823 -0.00002 0.00001 -0.00002 -0.00001 2.19822 R16 2.04393 0.00000 -0.00000 0.00001 0.00000 2.04394 R17 2.04217 0.00000 -0.00001 0.00001 0.00000 2.04217 R18 2.93718 -0.00001 0.00005 -0.00006 -0.00001 2.93717 R19 2.06087 0.00001 -0.00002 0.00003 0.00001 2.06089 R20 2.06197 0.00000 -0.00002 0.00003 0.00001 2.06197 R21 2.95357 -0.00001 0.00006 -0.00007 -0.00002 2.95356 R22 2.87282 -0.00000 0.00001 -0.00003 -0.00002 2.87281 R23 2.89695 -0.00001 0.00001 -0.00003 -0.00002 2.89693 R24 2.83808 -0.00001 0.00001 -0.00002 -0.00001 2.83807 R25 2.06569 0.00000 -0.00002 0.00002 0.00001 2.06570 R26 2.06426 -0.00000 0.00000 -0.00001 -0.00000 2.06425 R27 2.06544 0.00001 -0.00001 0.00002 0.00001 2.06545 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.59179 0.00000 0.00000 -0.00000 0.00000 2.59179 R30 2.04285 0.00000 0.00000 -0.00000 0.00000 2.04285 R31 2.77193 -0.00001 0.00001 -0.00002 -0.00001 2.77192 R32 2.70058 0.00001 -0.00003 0.00004 0.00001 2.70059 R33 2.65147 -0.00001 0.00003 -0.00004 -0.00001 2.65146 R34 2.65104 -0.00001 0.00003 -0.00005 -0.00002 2.65102 R35 2.61888 -0.00000 -0.00001 0.00001 0.00000 2.61888 R36 2.05125 0.00000 -0.00001 0.00001 0.00000 2.05126 R37 2.65121 -0.00001 0.00003 -0.00004 -0.00002 2.65119 R38 2.05058 0.00000 -0.00000 -0.00000 -0.00000 2.05058 R39 2.64950 -0.00001 0.00002 -0.00003 -0.00001 2.64949 R40 2.62036 -0.00000 -0.00001 0.00001 0.00000 2.62037 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 2.63565 -0.00000 0.00001 -0.00001 -0.00000 2.63565 R44 2.63926 0.00001 -0.00000 0.00001 0.00001 2.63926 R45 2.62209 -0.00001 0.00000 -0.00001 -0.00001 2.62208 R46 2.04654 -0.00000 0.00000 -0.00001 -0.00000 2.04654 R47 2.62264 -0.00001 0.00001 -0.00002 -0.00001 2.62263 R48 2.63025 0.00000 -0.00001 0.00001 0.00000 2.63025 R49 2.04971 -0.00000 0.00000 -0.00001 -0.00000 2.04970 R50 2.62002 0.00000 0.00000 0.00000 0.00001 2.62003 R51 2.05020 0.00000 -0.00000 0.00000 0.00000 2.05020 A1 1.56427 -0.00000 -0.00000 0.00000 -0.00000 1.56426 A2 1.85155 0.00000 0.00001 -0.00001 0.00000 1.85155 A3 1.91562 -0.00000 0.00003 -0.00005 -0.00002 1.91560 A4 2.11132 0.00000 -0.00006 0.00004 -0.00002 2.11131 A5 2.25210 0.00000 0.00002 0.00000 0.00002 2.25212 A6 1.78608 0.00000 -0.00006 0.00007 0.00002 1.78609 A7 1.78440 0.00000 -0.00005 0.00006 0.00001 1.78441 A8 1.96155 0.00000 -0.00003 0.00003 0.00001 1.96155 A9 2.01103 -0.00000 0.00007 -0.00008 -0.00001 2.01102 A10 2.12131 0.00000 -0.00004 0.00006 0.00002 2.12133 A11 2.15081 -0.00000 -0.00003 0.00002 -0.00001 2.15081 A12 1.92759 0.00000 0.00001 0.00000 0.00001 1.92760 A13 2.14379 0.00000 -0.00001 0.00001 0.00000 2.14380 A14 2.21177 -0.00000 0.00000 -0.00001 -0.00001 2.21176 A15 1.94246 0.00002 0.00001 0.00004 0.00005 1.94251 A16 1.90369 -0.00001 0.00004 -0.00004 0.00001 1.90369 A17 1.86554 -0.00001 -0.00002 -0.00004 -0.00006 1.86549 A18 1.93439 -0.00000 0.00004 -0.00004 0.00000 1.93439 A19 1.91796 -0.00000 -0.00002 0.00001 -0.00002 1.91795 A20 1.89803 0.00000 -0.00005 0.00006 0.00002 1.89804 A21 1.91712 0.00000 -0.00003 0.00003 0.00000 1.91712 A22 1.93027 -0.00001 0.00001 -0.00006 -0.00005 1.93022 A23 1.87306 -0.00000 -0.00001 0.00000 -0.00001 1.87305 A24 1.91088 -0.00000 0.00002 -0.00003 -0.00001 1.91087 A25 1.90197 0.00000 0.00001 0.00002 0.00003 1.90199 A26 1.93007 0.00001 -0.00000 0.00004 0.00004 1.93011 A27 1.93939 0.00001 -0.00000 0.00001 0.00000 1.93939 A28 1.91426 -0.00000 -0.00002 0.00001 -0.00001 1.91425 A29 1.89002 -0.00000 0.00005 -0.00004 0.00000 1.89002 A30 1.91426 -0.00001 0.00005 -0.00007 -0.00002 1.91424 A31 1.90957 0.00000 -0.00003 0.00005 0.00001 1.90958 A32 1.89567 0.00000 -0.00004 0.00005 0.00001 1.89568 A33 1.92097 -0.00000 0.00004 -0.00004 -0.00000 1.92097 A34 1.92925 0.00000 -0.00003 0.00005 0.00002 1.92927 A35 1.92815 0.00000 -0.00000 -0.00001 -0.00001 1.92814 A36 1.89786 -0.00000 -0.00000 -0.00000 -0.00000 1.89786 A37 1.89420 0.00000 0.00001 -0.00001 -0.00000 1.89420 A38 1.89261 -0.00000 -0.00001 0.00001 -0.00000 1.89260 A39 1.98188 0.00000 0.00001 -0.00001 -0.00000 1.98188 A40 2.15500 0.00000 -0.00003 0.00000 -0.00002 2.15498 A41 2.14630 -0.00001 0.00002 0.00001 0.00003 2.14632 A42 1.92650 -0.00000 -0.00000 0.00000 0.00000 1.92650 A43 2.10854 0.00000 -0.00000 0.00000 0.00000 2.10854 A44 2.24783 0.00000 0.00001 -0.00001 -0.00000 2.24783 A45 1.99047 -0.00000 0.00002 -0.00002 -0.00000 1.99047 A46 2.08368 -0.00000 -0.00001 0.00001 -0.00000 2.08367 A47 2.20897 0.00000 -0.00001 0.00002 0.00001 2.20898 A48 2.11574 0.00000 -0.00001 0.00001 0.00000 2.11574 A49 2.08939 0.00000 -0.00001 0.00001 0.00000 2.08940 A50 2.07805 -0.00000 0.00002 -0.00002 -0.00001 2.07805 A51 2.10701 0.00000 -0.00001 0.00002 0.00000 2.10702 A52 2.09768 0.00000 0.00002 -0.00002 0.00000 2.09768 A53 2.07832 -0.00000 -0.00001 0.00000 -0.00001 2.07831 A54 2.08877 0.00000 -0.00002 0.00003 0.00001 2.08878 A55 2.10188 -0.00000 -0.00002 0.00002 0.00000 2.10188 A56 2.09250 -0.00000 0.00004 -0.00005 -0.00001 2.09249 A57 2.09245 0.00000 -0.00001 0.00002 0.00001 2.09246 A58 2.09386 0.00000 -0.00003 0.00004 0.00001 2.09386 A59 2.09687 -0.00001 0.00004 -0.00006 -0.00002 2.09685 A60 2.08856 0.00000 -0.00003 0.00004 0.00001 2.08857 A61 2.09258 -0.00000 0.00004 -0.00005 -0.00001 2.09257 A62 2.10205 -0.00000 -0.00001 0.00001 0.00000 2.10205 A63 2.10706 0.00000 0.00000 -0.00000 0.00000 2.10706 A64 2.08230 0.00000 0.00001 -0.00002 -0.00000 2.08230 A65 2.09379 -0.00000 -0.00002 0.00002 0.00000 2.09379 A66 2.09990 -0.00001 0.00001 -0.00003 -0.00002 2.09988 A67 2.13680 0.00001 0.00001 0.00001 0.00002 2.13682 A68 2.04584 0.00000 -0.00001 0.00002 0.00000 2.04585 A69 2.09389 -0.00000 0.00001 -0.00001 -0.00000 2.09389 A70 2.08724 0.00000 0.00001 -0.00000 0.00001 2.08725 A71 2.10203 -0.00000 -0.00002 0.00001 -0.00000 2.10203 A72 2.07088 -0.00000 -0.00001 0.00001 0.00000 2.07088 A73 2.07693 -0.00001 0.00001 -0.00002 -0.00001 2.07692 A74 2.13538 0.00001 -0.00001 0.00002 0.00001 2.13539 A75 2.06357 -0.00000 0.00000 -0.00001 -0.00001 2.06356 A76 2.09986 0.00000 0.00001 0.00000 0.00001 2.09987 A77 2.11976 0.00000 -0.00001 0.00001 -0.00000 2.11976 A78 2.08220 0.00000 -0.00001 0.00001 0.00001 2.08221 A79 2.11954 -0.00000 -0.00001 0.00000 -0.00001 2.11953 A80 2.08144 -0.00000 0.00001 -0.00002 -0.00000 2.08144 A81 2.08343 0.00001 -0.00000 0.00002 0.00002 2.08344 A82 2.05423 -0.00000 -0.00001 0.00000 -0.00000 2.05422 A83 2.14548 -0.00000 0.00001 -0.00002 -0.00001 2.14547 A84 3.14124 0.00000 -0.00028 0.00028 -0.00000 3.14124 A85 3.14283 -0.00003 -0.00002 -0.00045 -0.00048 3.14235 D1 0.00055 0.00000 0.00000 0.00008 0.00009 0.00063 D2 3.14078 0.00000 -0.00001 0.00012 0.00011 3.14089 D3 0.00764 -0.00000 0.00000 -0.00009 -0.00009 0.00755 D4 -3.10935 -0.00000 0.00000 -0.00006 -0.00006 -3.10940 D5 1.27564 -0.00000 0.00007 -0.00017 -0.00010 1.27554 D6 -0.83552 0.00000 0.00006 -0.00011 -0.00005 -0.83558 D7 -2.94223 0.00000 0.00006 -0.00012 -0.00007 -2.94229 D8 0.00870 0.00000 0.00003 0.00004 0.00007 0.00877 D9 3.06093 0.00000 -0.00001 -0.00004 -0.00005 3.06088 D10 -0.01041 -0.00000 -0.00003 -0.00003 -0.00006 -0.01047 D11 3.13873 0.00000 0.00006 -0.00006 0.00000 3.13873 D12 -3.05333 0.00000 0.00002 0.00006 0.00008 -3.05325 D13 0.09581 0.00000 0.00011 0.00003 0.00014 0.09595 D14 -1.55964 0.00000 0.00005 0.00001 0.00006 -1.55958 D15 2.58393 0.00000 -0.00003 0.00005 0.00002 2.58396 D16 0.53471 0.00000 0.00002 0.00002 0.00003 0.53474 D17 1.47362 0.00000 0.00001 -0.00010 -0.00009 1.47352 D18 -0.66600 -0.00000 -0.00007 -0.00005 -0.00013 -0.66612 D19 -2.71522 -0.00000 -0.00003 -0.00009 -0.00012 -2.71534 D20 -0.00451 -0.00000 -0.00002 -0.00004 -0.00007 -0.00458 D21 3.12927 -0.00000 0.00000 -0.00004 -0.00003 3.12924 D22 -0.00143 0.00000 0.00000 0.00003 0.00003 -0.00139 D23 -3.13506 0.00000 -0.00002 0.00002 -0.00000 -3.13506 D24 0.00700 0.00000 0.00002 0.00000 0.00002 0.00702 D25 3.14068 -0.00000 -0.00008 0.00004 -0.00005 3.14064 D26 -0.00866 -0.00000 -0.00000 -0.00005 -0.00005 -0.00872 D27 3.13428 -0.00000 0.00001 -0.00009 -0.00007 3.13420 D28 0.01493 -0.00000 0.00000 -0.00003 -0.00002 0.01490 D29 -3.13818 0.00000 0.00001 0.00001 0.00002 -3.13816 D30 0.93827 0.00000 -0.00023 -0.00012 -0.00035 0.93792 D31 3.06107 -0.00001 -0.00022 -0.00019 -0.00041 3.06066 D32 -1.10909 -0.00000 -0.00021 -0.00014 -0.00036 -1.10945 D33 3.06010 0.00000 -0.00015 -0.00016 -0.00030 3.05980 D34 -1.10029 -0.00001 -0.00014 -0.00023 -0.00037 -1.10066 D35 1.01274 0.00000 -0.00013 -0.00019 -0.00032 1.01242 D36 -1.12476 0.00000 -0.00020 -0.00010 -0.00029 -1.12505 D37 0.99804 -0.00001 -0.00019 -0.00017 -0.00036 0.99768 D38 3.11106 0.00000 -0.00018 -0.00013 -0.00031 3.11076 D39 -1.03825 0.00000 -0.00013 0.00011 -0.00001 -1.03827 D40 1.08117 -0.00000 -0.00008 0.00004 -0.00004 1.08114 D41 -3.13598 -0.00000 -0.00012 0.00008 -0.00003 -3.13601 D42 3.13007 0.00000 -0.00011 0.00014 0.00002 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-1.09492 -0.00000 0.00015 -0.00013 0.00002 -1.09490 D62 0.99995 0.00000 0.00011 -0.00008 0.00002 0.99997 D63 2.33863 0.00000 0.00019 -0.00009 0.00011 2.33874 D64 -0.80444 0.00000 0.00018 -0.00005 0.00013 -0.80431 D65 -1.81009 0.00000 0.00021 -0.00011 0.00009 -1.80999 D66 1.33002 0.00000 0.00019 -0.00007 0.00012 1.33014 D67 0.27611 0.00000 0.00017 -0.00007 0.00010 0.27621 D68 -2.86697 0.00000 0.00016 -0.00003 0.00013 -2.86684 D69 -0.01420 0.00000 -0.00000 0.00009 0.00009 -0.01412 D70 3.13988 0.00000 -0.00001 0.00005 0.00004 3.13993 D71 3.10028 0.00000 -0.00000 0.00005 0.00005 3.10033 D72 -0.02882 0.00000 -0.00001 0.00001 0.00000 -0.02882 D73 2.85401 0.00000 0.00000 0.00014 0.00015 2.85416 D74 -0.28557 0.00000 0.00002 0.00013 0.00015 -0.28542 D75 -0.30068 0.00000 0.00001 0.00018 0.00019 -0.30048 D76 2.84293 0.00000 0.00003 0.00017 0.00020 2.84313 D77 3.13252 0.00000 0.00001 0.00000 0.00002 3.13254 D78 -0.02912 0.00000 0.00004 -0.00002 0.00002 -0.02910 D79 -0.01108 0.00000 -0.00000 0.00002 0.00001 -0.01106 D80 3.11047 0.00000 0.00002 -0.00001 0.00002 3.11048 D81 -3.13592 -0.00000 -0.00002 0.00000 -0.00001 -3.13594 D82 -0.00284 -0.00000 -0.00002 0.00000 -0.00002 -0.00285 D83 0.00765 -0.00000 -0.00000 -0.00001 -0.00001 0.00763 D84 3.14073 -0.00000 -0.00000 -0.00001 -0.00001 3.14072 D85 0.00690 -0.00000 0.00001 -0.00002 -0.00001 0.00689 D86 3.13836 0.00000 0.00002 -0.00002 -0.00000 3.13836 D87 -3.11487 -0.00000 -0.00002 0.00001 -0.00001 -3.11488 D88 0.01660 0.00000 -0.00001 0.00001 -0.00000 0.01659 D89 3.13871 0.00000 -0.00001 0.00002 0.00001 3.13872 D90 0.00080 0.00000 -0.00001 0.00002 0.00001 0.00081 D91 0.00719 0.00000 -0.00001 0.00001 0.00000 0.00720 D92 -3.13072 0.00000 -0.00001 0.00001 -0.00000 -3.13072 D93 3.14110 -0.00000 0.00000 -0.00001 -0.00001 3.14109 D94 0.00317 -0.00000 0.00001 -0.00001 -0.00000 0.00317 D95 -0.00418 -0.00000 0.00000 -0.00001 -0.00001 -0.00418 D96 3.14107 -0.00000 0.00001 -0.00001 0.00000 3.14108 D97 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D98 -3.13314 0.00000 0.00000 0.00001 0.00001 -3.13313 D99 3.13780 -0.00000 -0.00001 0.00001 0.00000 3.13780 D100 0.00477 -0.00000 -0.00001 0.00001 0.00000 0.00478 D101 -3.10326 0.00000 0.00001 0.00004 0.00006 -3.10321 D102 0.03175 0.00000 0.00002 0.00002 0.00004 0.03180 D103 0.00087 -0.00000 0.00006 -0.00006 -0.00000 0.00086 D104 3.13588 -0.00000 0.00007 -0.00009 -0.00002 3.13587 D105 -0.02826 0.00000 0.00003 -0.00002 0.00001 -0.02825 D106 3.10198 -0.00000 -0.00002 -0.00004 -0.00007 3.10191 D107 -3.13153 0.00000 -0.00002 0.00008 0.00007 -3.13146 D108 -0.00130 -0.00000 -0.00007 0.00006 -0.00001 -0.00130 D109 3.13949 -0.00000 -0.00002 0.00001 -0.00001 3.13948 D110 0.00023 0.00000 -0.00002 0.00003 0.00001 0.00024 D111 0.00453 -0.00000 -0.00004 0.00004 0.00000 0.00453 D112 -3.13473 0.00000 -0.00003 0.00006 0.00003 -3.13471 D113 -3.14019 0.00000 -0.00001 0.00002 0.00001 -3.14018 D114 0.00065 0.00000 0.00000 0.00001 0.00001 0.00066 D115 -0.00093 -0.00000 -0.00002 -0.00000 -0.00002 -0.00095 D116 3.13990 -0.00000 -0.00000 -0.00002 -0.00002 3.13989 D117 0.00051 0.00000 0.00001 0.00000 0.00001 0.00053 D118 3.14116 -0.00000 0.00000 -0.00001 -0.00001 3.14116 D119 -3.14031 0.00000 -0.00001 0.00001 0.00001 -3.14030 D120 0.00033 -0.00000 -0.00001 0.00001 -0.00001 0.00033 D121 3.13102 -0.00000 -0.00002 -0.00005 -0.00007 3.13095 D122 0.00061 -0.00000 0.00003 -0.00003 0.00000 0.00061 D123 -0.00965 -0.00000 -0.00001 -0.00004 -0.00005 -0.00970 D124 -3.14006 0.00000 0.00004 -0.00003 0.00002 -3.14004 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002333 0.000006 NO RMS Displacement 0.000451 0.000004 NO Predicted change in Energy=-1.840165D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995910 7.981319 6.703144 2 9 0 -2.019210 10.795497 2.824746 3 9 0 2.457998 9.483523 0.049431 4 8 0 1.048829 8.394393 4.501405 5 7 0 1.084617 11.154756 5.098891 6 7 0 2.103435 10.868861 5.935737 7 7 0 2.711822 12.476262 4.463681 8 7 0 -0.528864 7.361593 6.475319 9 7 0 3.815504 4.270747 11.915644 10 6 0 3.051702 11.688238 5.516345 11 6 0 1.465585 12.105359 4.226914 12 6 0 -0.145059 10.402832 5.142848 13 6 0 -0.085134 9.167183 4.201899 14 6 0 -1.387804 8.320095 4.370180 15 6 0 -1.375226 7.097825 3.445001 16 6 0 -1.519081 7.872458 5.797734 17 6 0 -2.201554 7.295547 8.059805 18 6 0 -0.887822 7.036178 7.763332 19 6 0 3.017170 4.742309 11.213194 20 6 0 0.112530 6.452986 8.663772 21 6 0 -0.089210 6.420862 10.051912 22 6 0 0.858080 5.857698 10.892197 23 6 0 2.035705 5.320971 10.350537 24 6 0 2.253161 5.355269 8.965879 25 6 0 1.296375 5.917704 8.134620 26 6 0 0.059629 9.645661 2.766218 27 6 0 1.200218 9.326862 2.029544 28 6 0 1.345680 9.805440 0.735296 29 6 0 0.387715 10.604365 0.126927 30 6 0 -0.755596 10.928904 0.851369 31 6 0 -0.898684 10.449012 2.144234 32 1 0 4.021905 11.722123 5.993237 33 1 0 0.811346 12.491577 3.458375 34 1 0 0.855592 7.946909 5.349765 35 1 0 -2.243472 8.953914 4.123160 36 1 0 -2.739613 7.102611 8.977351 37 1 0 -0.985261 6.855744 10.483458 38 1 0 0.698518 5.838104 11.965343 39 1 0 3.165735 4.939365 8.551206 40 1 0 1.456056 5.939725 7.061967 41 1 0 1.970531 8.710616 2.476429 42 1 0 0.536111 10.961709 -0.886366 43 1 0 -1.537206 11.550107 0.426814 44 1 0 -0.973304 11.057942 4.870468 45 1 0 -0.280534 10.076967 6.175353 46 1 0 -0.495721 6.482783 3.648560 47 1 0 -2.271241 6.491128 3.598949 48 1 0 -1.345399 7.410981 2.398137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890349 0.000000 3 F 8.733477 5.428540 0.000000 4 O 4.623656 4.241385 4.795001 0.000000 5 N 5.412488 3.864524 5.493290 2.824514 0.000000 6 N 5.910172 5.165254 6.057514 3.048359 1.349088 7 N 7.602494 5.281453 5.339149 4.407792 2.190357 8 N 2.553875 5.228720 7.397024 2.729859 4.345799 9 N 9.345259 12.619853 13.031611 8.923559 10.065558 10 C 7.191894 5.809977 5.924559 3.986354 2.080455 11 C 6.560820 3.978142 5.030932 3.744369 1.345037 12 C 4.052851 3.006696 5.793438 2.422941 1.442021 13 C 4.016854 2.878994 4.879609 1.404557 2.474542 14 C 2.853681 2.985742 5.900223 2.441295 3.831343 15 C 3.744686 3.804236 5.649342 2.945016 5.024428 16 C 1.735697 4.199160 7.173261 2.923533 4.247482 17 C 1.715171 6.299900 9.521804 4.943143 5.870215 18 C 2.541913 6.308894 8.757184 4.029334 5.287008 19 C 8.184672 11.505315 12.141721 7.890513 9.068569 20 C 3.980234 7.582608 9.428269 4.687325 5.979965 21 C 4.700870 8.665695 10.766513 5.999841 6.951262 22 C 6.075456 9.886578 11.544346 6.878476 7.853187 23 C 6.760034 10.151369 11.118361 6.680733 7.906795 24 C 6.290378 9.250014 9.827893 5.533373 7.067754 25 C 4.973061 7.936040 8.912616 4.404035 6.056997 26 C 5.254117 2.376367 3.627588 2.356918 2.961306 27 C 6.423435 3.626839 2.351042 2.646226 3.574276 28 C 7.602107 4.082708 1.345843 4.032710 4.574906 29 C 7.847032 3.620504 2.355496 4.945412 5.050646 30 C 6.924633 2.347070 3.613782 4.796088 4.634527 31 C 5.592095 1.355997 4.072798 3.683818 3.627885 32 H 7.984191 6.884260 6.541097 4.705160 3.122406 33 H 6.735440 3.360092 4.835364 4.234528 2.133790 34 H 4.082510 4.770184 5.746514 0.978415 3.225783 35 H 2.858045 2.264421 6.243362 3.360859 4.107546 36 H 2.451496 7.211861 10.601493 6.004589 6.788746 37 H 4.427234 8.674479 11.297353 6.503071 7.194406 38 H 6.777382 10.747665 12.584666 7.897323 8.692758 39 H 7.115805 9.693827 9.665942 5.728822 7.408146 40 H 4.910892 7.321887 7.920735 3.570393 5.584638 41 H 6.562205 4.515096 2.593323 2.247234 3.692692 42 H 8.885863 4.508841 2.598923 5.990164 6.013437 43 H 7.365893 2.559657 4.513850 5.766142 5.372016 44 H 4.112815 2.312526 6.123319 3.364480 2.072822 45 H 3.470385 3.842635 6.736368 2.720361 2.045492 46 H 4.222207 4.647493 5.539190 2.601390 5.140843 47 H 3.518784 4.380696 6.627157 3.931884 5.938101 48 H 4.645703 3.477206 4.927238 3.335140 5.216790 6 7 8 9 10 6 N 0.000000 7 N 2.262923 0.000000 8 N 4.418266 6.380327 0.000000 9 N 9.067832 11.139136 7.617349 0.000000 10 C 1.321544 1.358161 5.697363 9.826169 0.000000 11 C 2.203601 1.321641 5.615734 11.225856 2.086238 12 C 2.429317 3.594739 3.342442 9.957876 3.465696 13 C 3.269822 4.340679 2.936919 9.934381 4.233582 14 C 4.597383 5.838613 2.467410 10.020263 5.689226 15 C 5.703119 6.831491 3.157329 10.328981 6.705226 16 C 4.703201 6.393375 1.304083 8.880256 5.960823 17 C 5.984410 7.994572 2.304961 7.760277 7.304903 18 C 5.193957 7.310243 1.376126 6.856427 6.496958 19 C 8.137635 10.269527 6.471666 1.163248 8.983385 20 C 5.559301 7.789541 2.454848 5.389699 6.778856 21 C 6.444788 8.702987 3.724284 4.831489 7.627709 22 C 7.157455 9.411034 4.867661 3.508877 8.228424 23 C 7.090425 9.290339 5.075279 2.592339 8.058768 24 C 6.293161 8.437340 4.238855 3.509732 7.255581 25 C 5.477261 7.648135 2.858250 4.832662 6.575378 26 C 3.964746 4.234125 4.395535 11.256479 4.548386 27 C 4.295568 4.257780 5.159159 11.407848 4.600203 28 C 5.361869 4.785445 6.514151 12.717431 5.414228 29 C 6.062666 5.264305 7.187334 13.814424 6.108799 30 C 5.833392 5.240812 6.663778 13.698329 6.069111 31 C 4.854326 4.746086 5.331718 12.484990 5.339696 32 H 2.100449 2.150484 6.321085 9.520531 1.081604 33 H 3.231103 2.150043 6.100398 12.170966 3.146393 34 H 3.230832 4.974513 1.877814 8.086163 4.341450 35 H 5.084099 6.089157 3.317833 10.925477 6.120160 36 H 6.847713 8.886365 3.348828 7.721566 8.157565 37 H 6.806389 9.027534 4.065632 5.637439 8.020118 38 H 7.977372 10.217312 5.828195 3.489223 9.019486 39 H 6.567197 8.585961 4.881245 3.491232 7.400721 40 H 5.097438 7.145233 2.511129 5.648953 6.162826 41 H 4.079522 4.321895 4.904892 10.593166 4.390473 42 H 7.000444 5.970812 8.263741 14.812659 6.917423 43 H 6.638268 5.933658 7.425955 14.616217 6.854231 44 H 3.261423 3.969542 4.054143 10.891888 4.124937 45 H 2.523454 4.200075 2.743156 9.134587 3.759558 46 H 5.587886 6.846499 2.960400 9.582508 6.570357 47 H 6.615355 7.835848 3.473772 10.542580 7.682453 48 H 6.030423 6.810623 4.158435 11.272930 6.881325 11 12 13 14 15 11 C 0.000000 12 C 2.516288 0.000000 13 C 3.322383 1.554285 0.000000 14 C 4.742423 2.545432 1.562954 0.000000 15 C 5.810077 3.913958 2.553327 1.532990 0.000000 16 C 5.412315 2.952897 2.505834 1.501840 2.481149 17 C 7.160534 4.732127 4.781808 3.914744 4.692368 18 C 6.613726 4.330473 4.227209 3.662227 4.346187 19 C 10.267912 8.882022 8.852235 8.889949 9.229649 20 C 7.312030 5.297598 5.226304 4.916506 5.464870 21 C 8.286223 6.321244 6.462581 6.129887 6.764864 22 C 9.155781 7.397266 7.523459 7.324213 7.873137 23 C 9.157057 7.596121 7.556259 7.515306 7.904307 24 C 8.285033 6.770888 6.534051 6.570180 6.832407 25 C 7.320237 5.580753 5.285261 5.210308 5.524732 26 C 3.187548 2.502713 1.520223 2.534735 3.001838 27 C 3.552309 3.558109 2.529180 3.631806 3.688501 28 C 4.182751 4.691022 3.804200 4.784409 4.698619 29 C 4.497186 5.048160 4.346777 5.135713 5.139397 30 C 4.208563 4.366497 3.844377 4.425789 4.667767 31 C 3.559608 3.092210 2.557134 3.118711 3.626230 32 H 3.130740 4.452783 5.157943 6.593410 7.550276 33 H 1.080669 2.848687 3.522513 4.803010 5.820124 34 H 4.350355 2.660014 1.921361 2.476223 3.053788 35 H 4.868210 2.746354 2.170278 1.093120 2.158429 36 H 8.079469 5.685647 5.840690 4.953350 5.698111 37 H 8.526984 6.466057 6.753590 6.299090 7.053407 38 H 9.987500 8.251958 8.483392 8.258300 8.859093 39 H 8.540578 7.240700 6.881792 7.045923 7.166073 40 H 6.786210 5.115262 4.579491 4.582512 4.737066 41 H 3.852720 3.801197 2.722399 3.875205 3.838401 42 H 5.321418 6.093254 5.431087 6.189576 6.110938 43 H 4.875020 5.049286 4.694476 5.099552 5.381311 44 H 2.731195 1.090574 2.193354 2.813877 4.228005 45 H 3.310546 1.091150 2.181836 2.751599 4.186701 46 H 5.982857 4.209827 2.771420 2.166163 1.092356 47 H 6.773315 4.712292 3.507690 2.172644 1.092988 48 H 5.769163 4.233842 2.815328 2.171921 1.093107 16 17 18 19 20 16 C 0.000000 17 C 2.432193 0.000000 18 C 2.227426 1.371517 0.000000 19 C 7.726746 6.610444 5.693184 0.000000 20 C 3.590436 2.535680 1.466837 4.226452 0.000000 21 C 4.716959 3.032419 2.500799 3.716949 1.403091 22 C 5.971910 4.410353 3.771841 2.451286 2.424065 23 C 6.314634 5.205839 4.264103 1.429091 2.797362 24 C 5.532015 4.942685 3.759967 2.451501 2.424573 25 C 4.148360 3.760260 2.481845 3.717567 1.402860 26 C 3.850541 6.217560 5.716487 10.204966 6.706499 27 C 4.869202 7.215423 6.517934 10.423956 7.311307 28 C 6.129563 8.516505 7.877222 11.756510 8.695996 29 C 6.577023 8.976811 8.524883 12.813393 9.496704 30 C 5.864410 8.200831 7.933854 12.644175 9.045504 31 C 4.513489 6.829040 6.574330 11.408172 7.713310 32 H 6.749864 7.911808 7.014039 8.773554 7.083698 33 H 5.678006 7.566336 7.154104 11.182756 8.003067 34 H 2.417703 4.136995 3.113556 7.022940 3.710336 35 H 2.120964 4.271898 4.332014 9.781643 5.694080 36 H 3.491752 1.081029 2.215262 6.611396 2.941949 37 H 4.824385 2.747161 2.727845 4.584602 2.163011 38 H 6.862634 5.078168 4.648522 2.672571 3.409081 39 H 6.175123 5.882249 4.631274 2.673403 3.409660 40 H 3.766322 4.026418 2.681023 4.593862 2.152737 41 H 4.889884 7.112158 6.239012 9.652667 6.843411 42 H 7.644898 10.048359 9.604929 13.828809 10.569444 43 H 6.509394 8.763856 8.638388 13.543797 9.825973 44 H 3.362291 5.082920 4.954852 9.800065 6.064142 45 H 2.556649 3.870113 3.483802 8.044456 4.413612 46 H 2.756339 4.798909 4.170292 8.520173 5.052050 47 H 2.703419 4.533341 4.421879 9.434108 5.597880 48 H 3.435169 5.727199 5.397701 10.191126 6.503960 21 22 23 24 25 21 C 0.000000 22 C 1.385853 0.000000 23 C 2.411264 1.402951 0.000000 24 C 2.793145 2.430924 1.402049 0.000000 25 C 2.418475 2.792836 2.411013 1.386638 0.000000 26 C 7.968867 9.000985 8.951520 7.852060 6.651839 27 C 8.629360 9.523590 9.272762 8.061946 6.993108 28 C 10.015669 10.908027 10.632001 9.400534 8.358644 29 C 10.781210 11.774681 11.625502 10.447964 9.322746 30 C 10.267255 11.363948 11.378685 10.293848 9.075708 31 C 8.911376 10.034602 10.111916 9.078281 7.825328 32 H 7.840757 8.270494 7.994110 7.245819 6.760571 33 H 9.007737 9.963546 10.020905 9.128983 8.081976 34 H 5.033057 5.923121 5.770263 4.663269 3.473814 35 H 6.797595 8.063872 8.383904 7.524751 6.151496 36 H 2.940085 4.261436 5.278592 5.289719 4.289918 37 H 1.085478 2.135665 3.391081 3.878383 3.406291 38 H 2.149730 1.085120 2.159420 3.412745 3.877912 39 H 3.878352 3.413041 2.158746 1.085228 2.150627 40 H 3.399869 3.877495 3.396107 2.145191 1.084697 41 H 8.177620 8.955548 8.572953 7.311033 6.345863 42 H 11.859859 12.840917 12.662333 11.465041 10.363310 43 H 11.002198 12.151755 12.249412 11.209751 9.958083 44 H 7.009387 8.164418 8.485171 7.726769 6.498322 45 H 5.332113 6.430186 6.739186 6.041613 4.860540 46 H 6.416542 7.395525 7.257714 6.091102 4.863708 47 H 6.812264 7.961492 8.093392 7.110860 5.799053 48 H 7.819120 8.911625 8.890482 7.766004 6.489691 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409170 1.387543 0.000000 29 C 2.827120 2.431487 1.387836 0.000000 30 C 2.444985 2.789238 2.385583 1.391870 0.000000 31 C 1.396638 2.382806 2.726987 2.397600 1.386460 32 H 5.515884 5.423103 6.203369 6.990729 7.063463 33 H 3.023805 3.494024 3.862124 3.852217 3.419610 34 H 3.192810 3.612049 4.998764 5.878691 5.632388 35 H 2.761173 4.047384 5.008466 5.061325 4.101095 36 H 7.271935 8.291054 9.587824 10.018606 9.198284 37 H 8.272318 9.074768 10.447998 11.099323 10.460427 38 H 9.976451 10.542449 11.927805 12.765654 12.310610 39 H 8.078565 8.102188 9.385080 10.525117 10.513749 40 H 5.842725 6.071526 7.415032 8.425852 8.267699 41 H 2.147053 1.082980 2.149563 3.407601 3.872130 42 H 3.911570 3.408269 2.149918 1.084656 2.165480 43 H 3.413151 3.873636 3.383793 2.165568 1.084921 44 H 2.736669 3.973876 4.903682 4.955733 4.027060 45 H 3.453105 4.465760 5.684410 6.108040 5.412604 46 H 3.330277 3.685947 4.787266 5.492704 5.259259 47 H 4.009673 4.749258 5.680431 6.003641 5.435093 48 H 2.665217 3.207277 3.967414 4.284831 3.887948 31 32 33 34 35 31 C 0.000000 32 H 6.375564 0.000000 33 H 2.970394 4.162364 0.000000 34 H 4.428705 4.969088 4.922735 0.000000 35 H 2.821333 7.100360 4.721113 3.481783 0.000000 36 H 7.828084 8.715672 8.491723 5.176651 5.218875 37 H 9.080844 8.301533 9.183802 5.561852 6.814603 38 H 10.966572 9.018461 10.800460 6.945330 8.936633 39 H 9.376833 7.299455 9.408293 4.962994 8.061247 40 H 7.075490 6.415753 7.505217 2.705731 5.604322 41 H 3.371167 5.064113 4.074751 3.175279 4.530865 42 H 3.392054 7.749704 4.614436 6.934004 6.070640 43 H 2.137674 7.868822 3.948724 6.553164 4.571871 44 H 2.794408 5.162737 2.689664 3.640483 2.568799 45 H 4.095173 4.609846 3.795327 2.551377 3.053829 46 H 4.261026 7.304597 6.152251 2.619887 3.063717 47 H 4.434518 8.526406 6.747406 3.868041 2.518111 48 H 3.081177 7.766507 5.620329 3.720710 2.482515 36 37 38 39 40 36 H 0.000000 37 H 2.325307 0.000000 38 H 4.727348 2.463064 0.000000 39 H 6.303520 4.963555 4.307113 0.000000 40 H 4.756536 4.301828 4.962589 2.478216 0.000000 41 H 8.187376 8.734402 9.995441 7.249398 5.382349 42 H 11.086745 12.183859 13.836334 11.500057 9.446831 43 H 9.712759 11.112056 13.067635 11.481520 9.190280 44 H 5.969169 7.011724 8.965431 8.253270 6.074587 45 H 4.769178 5.425191 7.242272 6.626946 4.573686 46 H 5.815088 6.862549 8.426784 6.310653 3.969344 47 H 5.433277 7.013071 8.901824 7.516218 5.117547 48 H 6.732384 8.112362 9.908732 8.019942 5.635961 41 42 43 44 45 41 H 0.000000 42 H 4.293410 0.000000 43 H 4.956596 2.523746 0.000000 44 H 4.461786 5.952204 4.506248 0.000000 45 H 4.540512 7.163626 6.065893 1.773405 0.000000 46 H 3.524136 6.456858 6.094432 4.759541 4.398767 47 H 4.917196 6.927147 6.016187 4.914997 4.843451 48 H 3.562383 5.189962 4.588601 4.421674 4.744342 46 47 48 46 H 0.000000 47 H 1.776233 0.000000 48 H 1.773996 1.773489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328297 0.0737845 0.0661691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9566965660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9022998303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000276 -0.000085 0.000089 Rot= 1.000000 0.000003 0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2403 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2502 512. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 6 cycles NFock= 6 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 0.000000851 -0.000002154 0.000001996 2 9 0.000002753 -0.000003525 -0.000002599 3 9 0.000008820 0.000001302 -0.000003489 4 8 0.000006838 0.000001479 -0.000003757 5 7 -0.000003109 0.000008641 -0.000001451 6 7 0.000001853 0.000000378 0.000009567 7 7 -0.000000855 0.000005377 0.000000949 8 7 -0.000008619 0.000003458 -0.000008285 9 7 -0.000006747 0.000003659 -0.000004706 10 6 -0.000010194 -0.000002222 -0.000002640 11 6 -0.000006978 -0.000007634 0.000004951 12 6 0.000000647 -0.000009906 -0.000005175 13 6 -0.000005820 0.000006604 -0.000004104 14 6 0.000011067 0.000001472 0.000003093 15 6 0.000000074 0.000001247 0.000002539 16 6 0.000003400 -0.000011716 0.000000846 17 6 -0.000002342 -0.000001811 -0.000005596 18 6 0.000004716 -0.000003500 0.000005981 19 6 0.000011163 -0.000001134 0.000010296 20 6 0.000000761 -0.000000164 -0.000003263 21 6 0.000000430 -0.000003508 -0.000004836 22 6 -0.000000155 -0.000000043 -0.000005413 23 6 -0.000003724 0.000000562 -0.000001127 24 6 -0.000003459 0.000002838 0.000000953 25 6 -0.000000998 0.000003714 0.000003079 26 6 0.000002439 0.000000279 0.000001184 27 6 0.000006416 -0.000000502 0.000000165 28 6 -0.000013109 0.000005142 0.000009151 29 6 0.000008855 0.000000296 -0.000005452 30 6 0.000001984 -0.000002067 0.000002349 31 6 -0.000006751 0.000005160 0.000001752 32 1 -0.000003091 0.000003959 0.000002083 33 1 -0.000001455 0.000003323 -0.000000030 34 1 0.000000396 -0.000004833 0.000007162 35 1 -0.000001460 0.000001508 -0.000001897 36 1 -0.000001797 -0.000002263 -0.000001923 37 1 -0.000001572 -0.000002733 0.000001074 38 1 -0.000001513 -0.000001191 0.000000472 39 1 0.000001756 0.000001551 0.000000721 40 1 0.000002620 -0.000000257 -0.000000340 41 1 0.000000413 0.000003067 0.000000253 42 1 0.000000396 0.000001334 0.000001841 43 1 -0.000000785 -0.000000597 -0.000000804 44 1 -0.000001491 0.000002360 -0.000002796 45 1 -0.000000455 -0.000001118 0.000002707 46 1 0.000002662 0.000000461 -0.000000536 47 1 0.000002356 -0.000004077 -0.000002435 48 1 0.000002816 -0.000002217 -0.000002512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013109 RMS 0.000004303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011058 RMS 0.000002215 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= -1.56D-08 DEPred=-1.84D-08 R= 8.45D-01 Trust test= 8.45D-01 RLast= 1.31D-03 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00320 0.00392 0.00741 0.00832 Eigenvalues --- 0.01013 0.01161 0.01312 0.01606 0.01639 Eigenvalues --- 0.01802 0.01886 0.02044 0.02064 0.02125 Eigenvalues --- 0.02132 0.02160 0.02167 0.02171 0.02177 Eigenvalues --- 0.02187 0.02201 0.02204 0.02216 0.02217 Eigenvalues --- 0.02229 0.02240 0.02244 0.02252 0.02339 Eigenvalues --- 0.02370 0.02453 0.02520 0.02564 0.03193 Eigenvalues --- 0.04501 0.04795 0.04870 0.05124 0.05442 Eigenvalues --- 0.05575 0.05635 0.05840 0.06039 0.06724 Eigenvalues --- 0.06822 0.08391 0.08459 0.09384 0.12547 Eigenvalues --- 0.15629 0.15744 0.15966 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16012 0.16028 0.16193 0.16378 0.16887 Eigenvalues --- 0.18823 0.19722 0.20784 0.22027 0.22341 Eigenvalues --- 0.22558 0.22934 0.23383 0.23494 0.23760 Eigenvalues --- 0.24240 0.24647 0.24865 0.24974 0.25002 Eigenvalues --- 0.25021 0.25106 0.25454 0.25849 0.26043 Eigenvalues --- 0.27085 0.28298 0.29073 0.30159 0.30436 Eigenvalues --- 0.31161 0.33096 0.34225 0.34451 0.34505 Eigenvalues --- 0.34540 0.34609 0.34780 0.34994 0.35282 Eigenvalues --- 0.35360 0.35390 0.35398 0.35432 0.35436 Eigenvalues --- 0.35649 0.35879 0.35912 0.36109 0.36602 Eigenvalues --- 0.40134 0.40981 0.41588 0.42018 0.42326 Eigenvalues --- 0.42909 0.43439 0.44965 0.45381 0.46304 Eigenvalues --- 0.46542 0.46729 0.46906 0.47024 0.47417 Eigenvalues --- 0.47734 0.47848 0.49090 0.49594 0.52349 Eigenvalues --- 0.52951 0.53956 0.54312 0.56083 0.59576 Eigenvalues --- 0.63419 0.66503 1.26096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.20007274D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00689 0.04304 0.05584 -0.10577 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018764 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 3.27999 0.00000 0.00001 -0.00000 0.00001 3.28000 R2 3.24120 -0.00000 -0.00000 -0.00001 -0.00001 3.24119 R3 2.56246 -0.00000 -0.00000 -0.00001 -0.00001 2.56245 R4 2.54327 0.00001 -0.00000 0.00002 0.00002 2.54329 R5 2.65423 0.00001 -0.00001 0.00002 0.00002 2.65424 R6 1.84894 0.00001 -0.00001 0.00002 0.00002 1.84895 R7 2.54941 0.00000 -0.00000 0.00001 0.00001 2.54942 R8 2.54175 -0.00001 0.00000 -0.00001 -0.00001 2.54174 R9 2.72503 -0.00001 0.00000 -0.00001 -0.00000 2.72502 R10 2.49736 -0.00000 -0.00000 -0.00000 -0.00001 2.49735 R11 2.56655 -0.00000 0.00001 -0.00000 0.00000 2.56655 R12 2.49754 -0.00000 -0.00000 0.00000 0.00000 2.49754 R13 2.46436 -0.00001 0.00000 -0.00002 -0.00002 2.46434 R14 2.60050 0.00000 0.00000 0.00000 0.00000 2.60050 R15 2.19822 -0.00001 0.00000 -0.00001 -0.00001 2.19821 R16 2.04394 -0.00000 -0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 -0.00000 0.00000 0.00000 2.04217 R18 2.93717 -0.00001 0.00001 -0.00003 -0.00002 2.93715 R19 2.06089 0.00000 -0.00000 0.00001 0.00001 2.06089 R20 2.06197 0.00000 -0.00000 0.00001 0.00001 2.06198 R21 2.95356 -0.00000 0.00002 -0.00002 -0.00000 2.95355 R22 2.87281 -0.00000 -0.00001 -0.00000 -0.00001 2.87280 R23 2.89693 -0.00000 -0.00001 -0.00001 -0.00001 2.89692 R24 2.83807 -0.00000 -0.00000 -0.00001 -0.00001 2.83806 R25 2.06570 0.00000 -0.00000 0.00001 0.00001 2.06571 R26 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 -0.00000 0.00001 0.00001 2.06546 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.59179 0.00000 0.00000 0.00000 0.00001 2.59180 R30 2.04285 0.00000 -0.00000 0.00000 0.00000 2.04285 R31 2.77192 -0.00000 0.00001 -0.00002 -0.00001 2.77191 R32 2.70059 0.00001 -0.00001 0.00002 0.00001 2.70060 R33 2.65146 -0.00000 0.00000 -0.00001 -0.00001 2.65145 R34 2.65102 -0.00000 0.00000 -0.00001 -0.00001 2.65101 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05126 0.00000 -0.00000 0.00000 0.00000 2.05126 R37 2.65119 -0.00000 0.00000 -0.00001 -0.00001 2.65118 R38 2.05058 0.00000 -0.00000 0.00000 0.00000 2.05058 R39 2.64949 -0.00000 0.00000 -0.00001 -0.00000 2.64948 R40 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 -0.00000 0.00000 2.63566 R44 2.63926 0.00000 -0.00001 0.00001 0.00001 2.63927 R45 2.62208 -0.00000 -0.00000 -0.00001 -0.00001 2.62207 R46 2.04654 -0.00000 0.00000 -0.00001 -0.00000 2.04653 R47 2.62263 -0.00000 0.00001 -0.00001 -0.00001 2.62262 R48 2.63025 0.00000 -0.00000 0.00001 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00001 -0.00000 2.04970 R50 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05020 0.00000 -0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 -0.00000 0.00000 -0.00000 1.56426 A2 1.85155 0.00000 0.00001 0.00002 0.00002 1.85157 A3 1.91560 0.00000 0.00000 0.00001 0.00001 1.91561 A4 2.11131 0.00000 -0.00002 0.00001 -0.00000 2.11131 A5 2.25212 -0.00001 0.00001 -0.00003 -0.00002 2.25210 A6 1.78609 -0.00001 0.00000 -0.00002 -0.00002 1.78607 A7 1.78441 -0.00000 -0.00000 -0.00001 -0.00001 1.78440 A8 1.96155 0.00000 0.00000 0.00001 0.00001 1.96156 A9 2.01102 0.00000 -0.00000 0.00002 0.00002 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 0.00000 2.12133 A11 2.15081 -0.00000 -0.00000 -0.00002 -0.00002 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92760 A13 2.14380 0.00000 -0.00001 0.00002 0.00001 2.14381 A14 2.21176 -0.00000 0.00001 -0.00003 -0.00001 2.21175 A15 1.94251 -0.00000 -0.00001 0.00002 0.00001 1.94252 A16 1.90369 -0.00000 0.00000 -0.00004 -0.00004 1.90365 A17 1.86549 0.00000 0.00001 -0.00001 -0.00000 1.86548 A18 1.93439 0.00000 -0.00001 -0.00000 -0.00001 1.93438 A19 1.91795 0.00000 0.00002 0.00000 0.00002 1.91797 A20 1.89804 0.00000 -0.00001 0.00003 0.00002 1.89806 A21 1.91712 0.00000 0.00001 0.00000 0.00001 1.91713 A22 1.93022 0.00000 -0.00001 0.00000 -0.00000 1.93022 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91087 -0.00000 0.00001 -0.00003 -0.00002 1.91084 A25 1.90199 -0.00000 -0.00002 0.00001 -0.00001 1.90199 A26 1.93011 0.00000 0.00001 0.00002 0.00002 1.93013 A27 1.93939 0.00000 -0.00001 0.00002 0.00001 1.93940 A28 1.91425 0.00000 -0.00002 0.00003 0.00001 1.91426 A29 1.89002 -0.00000 0.00001 -0.00002 -0.00001 1.89002 A30 1.91424 -0.00000 0.00004 -0.00005 -0.00002 1.91422 A31 1.90958 0.00000 -0.00001 0.00001 0.00001 1.90959 A32 1.89568 0.00000 -0.00001 0.00001 -0.00000 1.89568 A33 1.92097 -0.00000 0.00002 -0.00003 -0.00000 1.92097 A34 1.92927 0.00000 -0.00001 0.00002 0.00001 1.92928 A35 1.92814 0.00000 -0.00001 0.00002 0.00001 1.92815 A36 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-0.00001 -0.00097 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00053 0.00000 -0.00000 0.00002 0.00001 0.00054 D118 3.14116 0.00000 -0.00000 0.00002 0.00002 3.14117 D119 -3.14030 -0.00000 -0.00000 0.00000 0.00000 -3.14030 D120 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00002 -0.00002 -0.00001 3.13094 D122 0.00061 -0.00000 0.00000 -0.00001 -0.00001 0.00060 D123 -0.00970 0.00000 0.00002 -0.00002 -0.00001 -0.00971 D124 -3.14004 -0.00000 0.00000 -0.00001 -0.00001 -3.14005 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000961 0.000006 NO RMS Displacement 0.000188 0.000004 NO Predicted change in Energy=-4.498616D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995922 7.981435 6.703228 2 9 0 -2.019177 10.795450 2.824734 3 9 0 2.458152 9.483554 0.049578 4 8 0 1.048804 8.394293 4.501458 5 7 0 1.084606 11.154774 5.098817 6 7 0 2.103535 10.868903 5.935545 7 7 0 2.711711 12.476277 4.463354 8 7 0 -0.528924 7.361564 6.475348 9 7 0 3.815539 4.270729 11.915592 10 6 0 3.051735 11.688266 5.515982 11 6 0 1.465448 12.105349 4.226764 12 6 0 -0.145022 10.402782 5.142883 13 6 0 -0.085128 9.167141 4.201943 14 6 0 -1.387838 8.320118 4.370237 15 6 0 -1.375353 7.097861 3.445051 16 6 0 -1.519123 7.872455 5.797777 17 6 0 -2.201580 7.295625 8.059870 18 6 0 -0.887863 7.036187 7.763377 19 6 0 3.017204 4.742306 11.213157 20 6 0 0.112492 6.452976 8.663791 21 6 0 -0.089347 6.420579 10.051906 22 6 0 0.857963 5.857418 10.892167 23 6 0 2.035709 5.320960 10.350517 24 6 0 2.253257 5.355521 8.965882 25 6 0 1.296451 5.917954 8.134646 26 6 0 0.059670 9.645625 2.766272 27 6 0 1.200294 9.326847 2.029640 28 6 0 1.345796 9.805448 0.735409 29 6 0 0.387863 10.604380 0.127008 30 6 0 -0.755483 10.928893 0.851410 31 6 0 -0.898625 10.448983 2.144266 32 1 0 4.022001 11.722187 5.992741 33 1 0 0.811103 12.491559 3.458308 34 1 0 0.855551 7.946789 5.349813 35 1 0 -2.243476 8.953995 4.123245 36 1 0 -2.739631 7.102758 8.977436 37 1 0 -0.985499 6.855235 10.483473 38 1 0 0.698315 5.837614 11.965297 39 1 0 3.165921 4.939820 8.551205 40 1 0 1.456217 5.940168 7.062008 41 1 0 1.970595 8.710601 2.476537 42 1 0 0.536291 10.961743 -0.886272 43 1 0 -1.537084 11.550090 0.426828 44 1 0 -0.973301 11.057873 4.870540 45 1 0 -0.280400 10.076939 6.175411 46 1 0 -0.495885 6.482766 3.648594 47 1 0 -2.271401 6.491207 3.598997 48 1 0 -1.345517 7.411021 2.398186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890341 0.000000 3 F 8.733519 5.428539 0.000000 4 O 4.623641 4.241399 4.794996 0.000000 5 N 5.412479 3.864459 5.493125 2.824602 0.000000 6 N 5.910269 5.165201 6.057191 3.048402 1.349093 7 N 7.602481 5.281246 5.338736 4.407868 2.190354 8 N 2.553870 5.228710 7.397025 2.729834 4.345890 9 N 9.345270 12.619810 13.031436 8.923451 10.065609 10 C 7.191961 5.809827 5.924076 3.986382 2.080441 11 C 6.560744 3.977956 5.030722 3.744460 1.345031 12 C 4.052805 3.006736 5.793380 2.422947 1.442019 13 C 4.016846 2.879000 4.879603 1.404565 2.474540 14 C 2.853680 2.985706 5.900281 2.441300 3.831330 15 C 3.744685 3.804138 5.649471 2.945042 5.024429 16 C 1.735700 4.199160 7.173294 2.923526 4.247537 17 C 1.715165 6.299897 9.521812 4.943112 5.870254 18 C 2.541913 6.308893 8.757176 4.029299 5.287086 19 C 8.184687 11.505274 12.141560 7.890406 9.068618 20 C 3.980230 7.582591 9.428213 4.687260 5.980046 21 C 4.700861 8.665781 10.766529 5.999867 6.951536 22 C 6.075450 9.886637 11.544315 6.878468 7.853423 23 C 6.760041 10.151332 11.118228 6.680632 7.906853 24 C 6.290382 9.249877 9.827671 5.533165 7.067621 25 C 4.973065 7.935901 8.912428 4.403821 6.056849 26 C 5.254122 2.376367 3.627590 2.356923 2.961214 27 C 6.423457 3.626839 2.351044 2.646222 3.574151 28 C 7.602132 4.082698 1.345851 4.032703 4.574739 29 C 7.847071 3.620507 2.355492 4.945417 5.050473 30 C 6.924656 2.347070 3.613777 4.796092 4.634374 31 C 5.592101 1.355991 4.072803 3.683828 3.627771 32 H 7.984314 6.884109 6.540513 4.705179 3.122394 33 H 6.735292 3.359864 4.835319 4.234648 2.133792 34 H 4.082496 4.770216 5.746519 0.978424 3.225932 35 H 2.858034 2.264376 6.243437 3.360866 4.107469 36 H 2.451485 7.211850 10.601499 6.004555 6.788764 37 H 4.427231 8.674680 11.297476 6.503199 7.194852 38 H 6.777369 10.747782 12.584684 7.897363 8.693099 39 H 7.115810 9.693612 9.665616 5.728527 7.407868 40 H 4.910909 7.321654 7.920456 3.570032 5.584293 41 H 6.562233 4.515099 2.593319 2.247233 3.692602 42 H 8.885904 4.508839 2.598924 5.990167 6.013252 43 H 7.365915 2.559657 4.513845 5.766149 5.371873 44 H 4.112689 2.312584 6.123319 3.364489 2.072796 45 H 3.470416 3.842739 6.736291 2.720331 2.045489 46 H 4.222202 4.647409 5.539312 2.601419 5.140891 47 H 3.518801 4.380595 6.627306 3.931912 5.938106 48 H 4.645708 3.477086 4.927397 3.335169 5.216761 6 7 8 9 10 6 N 0.000000 7 N 2.262935 0.000000 8 N 4.418445 6.380448 0.000000 9 N 9.067955 11.139358 7.617340 0.000000 10 C 1.321541 1.358162 5.697530 9.826406 0.000000 11 C 2.203607 1.321641 5.615793 11.225964 2.086228 12 C 2.429319 3.594727 3.342431 9.957796 3.465678 13 C 3.269804 4.340625 2.936909 9.934306 4.233519 14 C 4.597411 5.838547 2.467397 10.020232 5.689197 15 C 5.703156 6.831427 3.157322 10.328993 6.705198 16 C 4.703332 6.393420 1.304072 8.880242 5.960920 17 C 5.984571 7.994655 2.304959 7.760303 7.305065 18 C 5.194146 7.310381 1.376128 6.856430 6.497157 19 C 8.137762 10.269736 6.471659 1.163245 8.983616 20 C 5.559496 7.789722 2.454838 5.389709 6.779093 21 C 6.445211 8.703408 3.724305 4.831492 7.628206 22 C 7.157831 9.411446 4.867669 3.508879 8.228900 23 C 7.090575 9.290545 5.075267 2.592343 8.059008 24 C 6.293071 8.437304 4.238808 3.509742 7.255551 25 C 5.477164 7.648068 2.858194 4.832671 6.575326 26 C 3.964603 4.233910 4.395523 11.256380 4.548157 27 C 4.295332 4.257494 5.159152 11.407711 4.599861 28 C 5.361579 4.785042 6.514142 12.717281 5.413790 29 C 6.062393 5.263854 7.187334 13.814297 6.108360 30 C 5.833182 5.240417 6.663771 13.698230 6.068755 31 C 4.854184 4.745800 5.331708 12.484910 5.339442 32 H 2.100447 2.150474 6.321302 9.520872 1.081604 33 H 3.231113 2.150037 6.100413 12.171044 3.146384 34 H 3.230991 4.974676 1.877787 8.086061 4.341600 35 H 5.084074 6.089008 3.317817 10.925443 6.120066 36 H 6.847862 8.886438 3.348828 7.721618 8.157724 37 H 6.807005 9.028140 4.065698 5.637429 8.020811 38 H 7.977871 10.217865 5.828214 3.489223 9.020109 39 H 6.566915 8.585745 4.881179 3.491243 7.400482 40 H 5.097094 7.144927 2.511039 5.648956 6.162507 41 H 4.079299 4.321690 4.904894 10.593018 4.390168 42 H 7.000147 5.970323 8.263741 14.812523 6.916947 43 H 6.638078 5.933264 7.425949 14.616133 6.853892 44 H 3.261422 3.969507 4.054082 10.891789 4.124913 45 H 2.523468 4.200082 2.743171 9.134465 3.759567 46 H 5.587963 6.846508 2.960391 9.582522 6.570386 47 H 6.615418 7.835788 3.473779 10.542633 7.682449 48 H 6.030408 6.810495 4.158428 11.272930 6.881228 11 12 13 14 15 11 C 0.000000 12 C 2.516271 0.000000 13 C 3.322344 1.554274 0.000000 14 C 4.742341 2.545401 1.562954 0.000000 15 C 5.810005 3.913931 2.553328 1.532983 0.000000 16 C 5.412313 2.952896 2.505841 1.501835 2.481126 17 C 7.160533 4.732089 4.781793 3.914735 4.692368 18 C 6.613781 4.330446 4.227193 3.662220 4.346193 19 C 10.268010 8.881942 8.852161 8.889920 9.229663 20 C 7.312114 5.297554 5.226264 4.916484 5.464871 21 C 8.286511 6.321356 6.462638 6.129901 6.764840 22 C 9.156051 7.397336 7.523483 7.324212 7.873115 23 C 9.157154 7.596048 7.556191 7.515275 7.904314 24 C 8.284929 6.770665 6.533881 6.570111 6.832433 25 C 7.320106 5.580517 5.285085 5.210237 5.524764 26 C 3.187395 2.502691 1.520218 2.534749 3.001855 27 C 3.552146 3.558061 2.529173 3.631849 3.688593 28 C 4.182514 4.690968 3.804187 4.784447 4.698706 29 C 4.496899 5.048130 4.346777 5.135753 5.139457 30 C 4.208277 4.366486 3.844375 4.425802 4.667763 31 C 3.559380 3.092210 2.557134 3.118709 3.626200 32 H 3.130727 4.452771 5.157881 6.593403 7.550268 33 H 1.080671 2.848676 3.522496 4.802903 5.820029 34 H 4.350498 2.660051 1.921391 2.476235 3.053806 35 H 4.868045 2.746298 2.170274 1.093125 2.158430 36 H 8.079448 5.685591 5.840668 4.953341 5.698120 37 H 8.527440 6.466327 6.753755 6.299160 7.053385 38 H 9.987887 8.252110 8.483467 8.258317 8.859059 39 H 8.540328 7.240370 6.881544 7.045824 7.166110 40 H 6.785878 5.114873 4.579199 4.582405 4.737132 41 H 3.852633 3.801147 2.722398 3.875262 3.838531 42 H 5.321119 6.093221 5.431085 6.189616 6.111000 43 H 4.874733 5.049290 4.694477 5.099556 5.381279 44 H 2.731144 1.090579 2.193341 2.813796 4.227926 45 H 3.310537 1.091153 2.181844 2.751635 4.186729 46 H 5.982854 4.209814 2.771423 2.166152 1.092354 47 H 6.773235 4.712270 3.507699 2.172650 1.092992 48 H 5.769050 4.233815 2.815329 2.171920 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.227424 1.371520 0.000000 19 C 7.726735 6.610474 5.693191 0.000000 20 C 3.590421 2.535687 1.466830 4.226465 0.000000 21 C 4.716971 3.032399 2.500793 3.716956 1.403086 22 C 5.971911 4.410346 3.771834 2.451292 2.424062 23 C 6.314617 5.205860 4.264102 1.429098 2.797367 24 C 5.531970 4.942715 3.759959 2.451509 2.424570 25 C 4.148311 3.760291 2.481837 3.717576 1.402855 26 C 3.850551 6.217550 5.716471 10.204872 6.706454 27 C 4.869224 7.215420 6.517919 10.423827 7.311253 28 C 6.129584 8.516502 7.877206 11.756369 8.695939 29 C 6.577054 8.976824 8.524882 12.813276 9.496666 30 C 5.864427 8.200837 7.933850 12.644083 9.045469 31 C 4.513498 6.829036 6.574322 11.408097 7.713277 32 H 6.750001 7.912044 7.014308 8.773887 7.084021 33 H 5.677956 7.566264 7.154103 11.182821 8.003099 34 H 2.417699 4.136963 3.113515 7.022838 3.710264 35 H 2.120961 4.271880 4.332001 9.781612 5.694053 36 H 3.491748 1.081030 2.215268 6.611454 2.941971 37 H 4.824442 2.747117 2.727856 4.584598 2.163016 38 H 6.862646 5.078145 4.648513 2.672575 3.409076 39 H 6.175058 5.882286 4.631263 2.673409 3.409655 40 H 3.766252 4.026471 2.681024 4.593865 2.152737 41 H 4.889914 7.112159 6.239000 9.652527 6.843357 42 H 7.644929 10.048373 9.604928 13.828684 10.569404 43 H 6.509410 8.763866 8.638389 13.543720 9.825947 44 H 3.362228 5.082814 4.954772 9.799965 6.064056 45 H 2.556715 3.870119 3.483794 8.044339 4.413559 46 H 2.756309 4.798905 4.170296 8.520188 5.052051 47 H 2.703405 4.533359 4.421905 9.434163 5.597906 48 H 3.435154 5.727200 5.397706 10.191128 6.503957 21 22 23 24 25 21 C 0.000000 22 C 1.385852 0.000000 23 C 2.411264 1.402946 0.000000 24 C 2.793133 2.430910 1.402047 0.000000 25 C 2.418462 2.792823 2.411014 1.386637 0.000000 26 C 7.968914 9.000997 8.951437 7.851877 6.651661 27 C 8.629387 9.523577 9.272650 8.061737 6.992917 28 C 10.015693 10.908009 10.631882 9.400320 8.358454 29 C 10.781258 11.774689 11.625406 10.447771 9.322574 30 C 10.267315 11.363973 11.378607 10.293670 9.075542 31 C 8.911439 10.034633 10.111849 9.078114 7.825167 32 H 7.841368 8.271096 7.994453 7.245858 6.760584 33 H 9.007949 9.963748 10.020962 9.128866 8.081830 34 H 5.033073 5.923104 5.770163 4.663068 3.473594 35 H 6.797609 8.063871 8.383870 7.524676 6.151419 36 H 2.940044 4.261425 5.278638 5.289792 4.289990 37 H 1.085479 2.135655 3.391073 3.878372 3.406286 38 H 2.149727 1.085121 2.159414 3.412733 3.877900 39 H 3.878340 3.413028 2.158742 1.085228 2.150624 40 H 3.399861 3.877483 3.396104 2.145186 1.084698 41 H 8.177639 8.955525 8.572832 7.310817 6.345671 42 H 11.859905 12.840921 12.662231 11.464843 10.363137 43 H 11.002270 12.151794 12.249347 11.209585 9.957928 44 H 7.009453 8.164451 8.485073 7.726533 6.498071 45 H 5.332230 6.430242 6.739080 6.041352 4.860269 46 H 6.416506 7.395493 7.257722 6.091142 4.863758 47 H 6.812223 7.961466 8.093435 7.110961 5.799163 48 H 7.819103 8.911606 8.890478 7.766008 6.489701 26 27 28 29 30 26 C 0.000000 27 C 1.394729 0.000000 28 C 2.409164 1.387539 0.000000 29 C 2.827125 2.431490 1.387833 0.000000 30 C 2.444984 2.789237 2.385572 1.391871 0.000000 31 C 1.396641 2.382812 2.726984 2.397609 1.386463 32 H 5.515639 5.422717 6.202863 6.990228 7.063070 33 H 3.023723 3.493990 3.862029 3.852030 3.419362 34 H 3.192829 3.612058 4.998768 5.878709 5.632407 35 H 2.761198 4.047438 5.008521 5.061386 4.101128 36 H 7.271920 8.291047 9.587818 10.018615 9.198285 37 H 8.272475 9.074903 10.448132 11.099486 10.460604 38 H 9.976516 10.542486 11.927839 12.765717 12.310692 39 H 8.078295 8.101883 9.384768 10.524826 10.513480 40 H 5.842439 6.071228 7.414744 8.425585 8.267437 41 H 2.147057 1.082978 2.149557 3.407599 3.872126 42 H 3.911574 3.408273 2.149922 1.084654 2.165479 43 H 3.413152 3.873636 3.383784 2.165567 1.084922 44 H 2.736680 3.973875 4.903681 4.955756 4.027094 45 H 3.453101 4.465705 5.684351 6.108024 5.412626 46 H 3.330287 3.686032 4.787343 5.492748 5.259247 47 H 4.009698 4.749358 5.680532 6.003715 5.435099 48 H 2.665239 3.207393 3.967527 4.284904 3.887940 31 32 33 34 35 31 C 0.000000 32 H 6.375294 0.000000 33 H 2.970184 4.162349 0.000000 34 H 4.428730 4.969245 4.922875 0.000000 35 H 2.821343 7.100289 4.720906 3.481795 0.000000 36 H 7.828074 8.715916 8.491623 5.176617 5.218852 37 H 9.081022 8.302346 9.184164 5.561962 6.814675 38 H 10.966659 9.019230 10.800767 6.945356 8.936652 39 H 9.376582 7.299254 9.408056 4.962719 8.061142 40 H 7.075230 6.415475 7.504901 2.705353 5.604213 41 H 3.371173 5.063755 4.074793 3.175287 4.530926 42 H 3.392059 7.749147 4.614243 6.934020 6.070702 43 H 2.137676 7.868446 3.948445 6.553187 4.571892 44 H 2.794440 5.162722 2.689601 3.640501 2.568676 45 H 4.095211 4.609866 3.795315 2.551379 3.053859 46 H 4.260996 7.304646 6.152237 2.619902 3.063714 47 H 4.434496 8.526434 6.747284 3.868062 2.518123 48 H 3.081137 7.766417 5.620208 3.720733 2.482526 36 37 38 39 40 36 H 0.000000 37 H 2.325165 0.000000 38 H 4.727301 2.463044 0.000000 39 H 6.303611 4.963543 4.307102 0.000000 40 H 4.756639 4.301831 4.962578 2.478204 0.000000 41 H 8.187373 8.734523 9.995465 7.249081 5.382046 42 H 11.086757 12.184021 13.836393 11.499760 9.446567 43 H 9.712764 11.112246 13.067734 11.481264 9.190031 44 H 5.969041 7.011942 8.965545 8.252941 6.074207 45 H 4.769163 5.425490 7.242413 6.626577 4.573266 46 H 5.815097 6.862509 8.426737 6.310713 3.969447 47 H 5.433308 7.012993 8.901762 7.516358 5.117736 48 H 6.732393 8.112360 9.908707 8.019947 5.635987 41 42 43 44 45 41 H 0.000000 42 H 4.293409 0.000000 43 H 4.956594 2.523741 0.000000 44 H 4.461778 5.952226 4.506296 0.000000 45 H 4.540433 7.163605 6.065941 1.773424 0.000000 46 H 3.524271 6.456906 6.094394 4.759484 4.398787 47 H 4.917333 6.927227 6.016159 4.914908 4.843498 48 H 3.562534 5.190038 4.588556 4.421607 4.744368 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.773993 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328321 0.0737853 0.0661691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9682488075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9138511166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000080 -0.000031 0.000062 Rot= 1.000000 0.000002 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2941 897. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 5 cycles NFock= 5 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 -0.000000807 -0.000003771 -0.000001350 2 9 0.000000328 -0.000001944 -0.000000779 3 9 0.000004621 0.000001902 -0.000000204 4 8 0.000004686 0.000001803 -0.000001643 5 7 -0.000004891 0.000001051 0.000001751 6 7 0.000000285 0.000001136 0.000000756 7 7 -0.000001457 0.000000397 0.000002001 8 7 -0.000002640 -0.000001499 -0.000001976 9 7 -0.000000796 0.000001685 -0.000000228 10 6 -0.000001726 0.000005000 0.000002783 11 6 -0.000005693 -0.000000734 0.000002174 12 6 -0.000000954 -0.000000349 -0.000001781 13 6 -0.000003585 -0.000001651 0.000003104 14 6 0.000006001 0.000002287 -0.000000688 15 6 -0.000001153 -0.000001764 -0.000001995 16 6 -0.000001046 -0.000000306 0.000000522 17 6 0.000000855 -0.000001266 -0.000002727 18 6 0.000000685 -0.000003962 0.000002717 19 6 0.000000449 0.000001905 0.000002592 20 6 -0.000000668 0.000000395 -0.000003001 21 6 -0.000000597 -0.000003064 0.000000608 22 6 -0.000002626 0.000000819 -0.000000893 23 6 0.000001990 -0.000000892 -0.000000053 24 6 -0.000000703 0.000001484 0.000000222 25 6 0.000002688 0.000001065 -0.000000041 26 6 0.000001579 -0.000000991 -0.000001832 27 6 0.000002515 0.000000066 0.000001141 28 6 -0.000003233 0.000004406 0.000002457 29 6 0.000003698 0.000000216 -0.000001704 30 6 0.000000534 -0.000000969 0.000002262 31 6 -0.000001187 0.000001923 -0.000001680 32 1 -0.000002682 0.000003034 0.000002765 33 1 -0.000001267 0.000001686 0.000000820 34 1 -0.000001869 0.000001336 -0.000000078 35 1 0.000000481 -0.000001197 -0.000001668 36 1 -0.000001574 -0.000002633 -0.000002472 37 1 -0.000000794 -0.000002761 -0.000000098 38 1 -0.000001583 -0.000000984 0.000000165 39 1 0.000001932 0.000001679 0.000000494 40 1 0.000002229 -0.000000445 0.000001106 41 1 0.000001024 0.000002422 0.000001248 42 1 0.000001198 0.000001357 0.000000993 43 1 -0.000000340 -0.000000590 -0.000000218 44 1 -0.000002296 -0.000001110 -0.000000644 45 1 -0.000002327 -0.000001582 -0.000000270 46 1 0.000004069 -0.000000456 -0.000000532 47 1 0.000003860 -0.000001941 -0.000002111 48 1 0.000002787 -0.000002192 -0.000002015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006001 RMS 0.000002066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004718 RMS 0.000000988 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= -5.02D-09 DEPred=-4.50D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.57D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00254 0.00322 0.00379 0.00598 0.00818 Eigenvalues --- 0.00990 0.01155 0.01382 0.01602 0.01642 Eigenvalues --- 0.01804 0.01886 0.02045 0.02065 0.02124 Eigenvalues --- 0.02132 0.02156 0.02168 0.02171 0.02178 Eigenvalues --- 0.02191 0.02201 0.02204 0.02217 0.02219 Eigenvalues --- 0.02229 0.02239 0.02244 0.02268 0.02338 Eigenvalues --- 0.02411 0.02477 0.02537 0.02602 0.03234 Eigenvalues --- 0.04501 0.04822 0.04877 0.05136 0.05479 Eigenvalues --- 0.05580 0.05636 0.05834 0.06041 0.06698 Eigenvalues --- 0.06798 0.08376 0.08475 0.09498 0.12517 Eigenvalues --- 0.15178 0.15687 0.15887 0.15978 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16019 0.16040 0.16168 0.16607 0.16872 Eigenvalues --- 0.18823 0.19489 0.20921 0.22030 0.22189 Eigenvalues --- 0.22471 0.22966 0.23321 0.23491 0.23831 Eigenvalues --- 0.24063 0.24628 0.24862 0.24959 0.24996 Eigenvalues --- 0.25010 0.25170 0.25613 0.25867 0.26026 Eigenvalues --- 0.27270 0.28203 0.29409 0.30166 0.30498 Eigenvalues --- 0.31360 0.33232 0.34429 0.34451 0.34528 Eigenvalues --- 0.34613 0.34749 0.34847 0.35032 0.35294 Eigenvalues --- 0.35360 0.35388 0.35420 0.35426 0.35472 Eigenvalues --- 0.35643 0.35891 0.35916 0.36495 0.36615 Eigenvalues --- 0.40306 0.41075 0.41599 0.41983 0.42324 Eigenvalues --- 0.43015 0.43960 0.45298 0.45455 0.46465 Eigenvalues --- 0.46627 0.46784 0.46995 0.47294 0.47502 Eigenvalues --- 0.47775 0.47850 0.49446 0.50670 0.52400 Eigenvalues --- 0.52630 0.53757 0.54236 0.55975 0.59632 Eigenvalues --- 0.64336 0.67143 1.26040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.07234959D-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: 1.61953 -0.61953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017794 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 3.28000 -0.00000 0.00000 -0.00000 0.00000 3.28000 R2 3.24119 0.00000 -0.00001 0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 -0.00001 0.00000 -0.00001 2.56245 R4 2.54329 0.00000 0.00001 0.00000 0.00001 2.54330 R5 2.65424 -0.00000 0.00001 -0.00001 0.00000 2.65425 R6 1.84895 -0.00000 0.00001 -0.00001 0.00000 1.84896 R7 2.54942 0.00000 0.00001 0.00000 0.00001 2.54943 R8 2.54174 -0.00000 -0.00001 0.00000 -0.00001 2.54173 R9 2.72502 0.00000 -0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 -0.00000 0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 -0.00001 0.00001 -0.00001 2.46433 R14 2.60050 0.00000 0.00000 0.00000 0.00001 2.60051 R15 2.19821 -0.00000 -0.00000 0.00000 -0.00000 2.19821 R16 2.04394 0.00000 -0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 0.00000 2.04217 R18 2.93715 -0.00000 -0.00001 -0.00000 -0.00001 2.93714 R19 2.06089 0.00000 0.00001 -0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 -0.00000 0.00000 2.06198 R21 2.95355 -0.00000 -0.00000 -0.00001 -0.00001 2.95354 R22 2.87280 0.00000 -0.00001 0.00001 -0.00000 2.87280 R23 2.89692 0.00000 -0.00001 0.00001 0.00000 2.89692 R24 2.83806 0.00000 -0.00001 0.00001 0.00000 2.83806 R25 2.06571 0.00000 0.00001 -0.00000 0.00000 2.06571 R26 2.06425 0.00000 -0.00000 0.00000 0.00000 2.06425 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 -0.00001 0.00001 0.00000 2.77191 R32 2.70060 -0.00000 0.00001 -0.00001 0.00000 2.70061 R33 2.65145 0.00000 -0.00001 0.00001 0.00000 2.65145 R34 2.65101 0.00000 -0.00001 0.00001 0.00000 2.65102 R35 2.61888 -0.00000 -0.00000 -0.00000 -0.00000 2.61888 R36 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R37 2.65118 0.00000 -0.00001 0.00000 -0.00000 2.65118 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 -0.00000 0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 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 2.63566 -0.00000 0.00000 -0.00000 0.00000 2.63566 R44 2.63927 0.00000 0.00000 -0.00000 0.00000 2.63927 R45 2.62207 0.00000 -0.00000 0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 -0.00000 -0.00000 -0.00000 2.62262 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 2.62003 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A18 1.93438 -0.00000 -0.00001 -0.00000 -0.00001 1.93437 A19 1.91797 -0.00000 0.00001 -0.00002 -0.00000 1.91797 A20 1.89806 0.00000 0.00001 -0.00001 0.00000 1.89807 A21 1.91713 -0.00000 0.00001 -0.00000 0.00000 1.91713 A22 1.93022 0.00000 -0.00000 0.00000 0.00000 1.93022 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87306 A24 1.91084 -0.00000 -0.00001 -0.00001 -0.00002 1.91082 A25 1.90199 0.00000 -0.00001 0.00001 0.00000 1.90199 A26 1.93013 -0.00000 0.00001 -0.00000 0.00001 1.93014 A27 1.93940 0.00000 0.00001 0.00000 0.00001 1.93941 A28 1.91426 0.00000 0.00001 -0.00000 0.00001 1.91427 A29 1.89002 -0.00000 -0.00001 -0.00000 -0.00001 1.89001 A30 1.91422 -0.00000 -0.00001 -0.00000 -0.00001 1.91421 A31 1.90959 0.00000 0.00000 0.00000 0.00001 1.90959 A32 1.89568 -0.00000 -0.00000 0.00000 0.00000 1.89568 A33 1.92097 -0.00000 -0.00000 -0.00000 -0.00001 1.92096 A34 1.92928 0.00000 0.00001 -0.00000 0.00001 1.92929 A35 1.92815 0.00000 0.00000 0.00001 0.00002 1.92817 A36 1.89785 0.00000 -0.00000 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2.10187 -0.00000 -0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 -0.00000 -0.00000 0.00000 0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 0.00000 2.09247 A58 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A59 2.09684 -0.00000 -0.00001 0.00000 -0.00001 2.09684 A60 2.08857 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 -0.00000 -0.00000 0.00000 -0.00000 2.09256 A62 2.10204 -0.00000 -0.00000 -0.00000 -0.00000 2.10204 A63 2.10706 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08231 0.00000 0.00000 0.00001 0.00001 2.08232 A65 2.09378 -0.00000 -0.00001 -0.00001 -0.00001 2.09377 A66 2.09987 0.00000 -0.00000 0.00001 0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00001 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09389 -0.00000 -0.00000 -0.00000 -0.00001 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 0.00000 2.08726 A71 2.10203 0.00000 -0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 -0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 -0.00000 -0.00001 0.00000 -0.00001 2.07690 A74 2.13541 0.00000 0.00001 0.00000 0.00001 2.13542 A75 2.06355 -0.00000 -0.00001 -0.00000 -0.00001 2.06354 A76 2.09988 0.00000 0.00001 0.00000 0.00001 2.09989 A77 2.11975 0.00000 -0.00000 0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00001 -0.00000 0.00000 2.08223 A79 2.11953 0.00000 -0.00000 0.00000 -0.00000 2.11953 A80 2.08144 -0.00000 -0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 -0.00000 0.00000 -0.00000 2.14546 A84 3.14123 0.00000 -0.00000 0.00002 0.00001 3.14124 A85 3.14238 0.00000 0.00002 -0.00002 -0.00000 3.14238 D1 0.00060 0.00000 -0.00002 0.00002 -0.00000 0.00060 D2 3.14094 -0.00000 0.00003 -0.00008 -0.00005 3.14089 D3 0.00758 -0.00000 0.00002 -0.00002 -0.00000 0.00757 D4 -3.10942 -0.00000 -0.00001 -0.00000 -0.00001 -3.10944 D5 1.27556 -0.00000 0.00001 0.00004 0.00005 1.27560 D6 -0.83554 0.00000 0.00002 0.00005 0.00007 -0.83547 D7 -2.94228 0.00000 0.00001 0.00005 0.00006 -2.94223 D8 0.00876 0.00000 -0.00001 0.00003 0.00002 0.00878 D9 3.06079 -0.00000 -0.00006 0.00003 -0.00003 3.06076 D10 -0.01047 0.00000 -0.00000 0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00001 -0.00002 -0.00000 3.13875 D12 -3.05317 0.00000 0.00005 0.00000 0.00006 -3.05311 D13 0.09606 0.00000 0.00007 -0.00002 0.00005 0.09611 D14 -1.55954 0.00000 0.00003 0.00005 0.00008 -1.55946 D15 2.58403 0.00000 0.00004 0.00005 0.00009 2.58412 D16 0.53481 -0.00000 0.00004 0.00005 0.00009 0.53490 D17 1.47347 -0.00000 -0.00004 0.00005 0.00002 1.47349 D18 -0.66615 0.00000 -0.00002 0.00005 0.00003 -0.66612 D19 -2.71537 -0.00000 -0.00002 0.00004 0.00003 -2.71534 D20 -0.00455 -0.00000 0.00002 -0.00006 -0.00004 -0.00459 D21 3.12923 0.00000 -0.00001 0.00001 -0.00000 3.12923 D22 -0.00143 0.00000 -0.00002 0.00006 0.00004 -0.00138 D23 -3.13505 -0.00000 0.00001 -0.00001 0.00000 -3.13505 D24 0.00704 -0.00000 0.00001 -0.00004 -0.00002 0.00702 D25 3.14063 -0.00000 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0.00003 0.00000 -1.03372 D44 1.03231 0.00000 -0.00002 0.00002 0.00000 1.03231 D45 1.03411 0.00000 -0.00001 0.00002 0.00001 1.03412 D46 -3.12968 -0.00000 -0.00001 0.00002 0.00001 -3.12967 D47 -1.06364 0.00000 -0.00001 0.00002 0.00001 -1.06364 D48 -0.03555 0.00000 -0.00004 0.00004 -0.00000 -0.03555 D49 -3.13758 0.00000 -0.00003 0.00004 0.00001 -3.13757 D50 2.03958 0.00000 -0.00004 0.00004 0.00000 2.03958 D51 -1.06245 0.00000 -0.00002 0.00004 0.00002 -1.06243 D52 -2.14235 -0.00000 -0.00005 0.00004 -0.00001 -2.14236 D53 1.03880 -0.00000 -0.00003 0.00004 0.00000 1.03880 D54 1.00539 0.00000 0.00001 -0.00003 -0.00002 1.00537 D55 3.10218 0.00000 0.00000 -0.00004 -0.00003 3.10215 D56 -1.08612 0.00000 0.00001 -0.00003 -0.00002 -1.08614 D57 -1.11403 -0.00000 -0.00000 -0.00003 -0.00003 -1.11405 D58 0.98276 -0.00000 -0.00000 -0.00003 -0.00004 0.98272 D59 3.07764 -0.00000 0.00000 -0.00003 -0.00002 3.07762 D60 3.09151 -0.00000 0.00001 -0.00003 -0.00003 3.09148 D61 -1.09489 -0.00000 0.00000 -0.00004 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3.11051 0.00000 0.00001 0.00001 0.00003 3.11053 D81 -3.13595 0.00000 -0.00001 0.00000 -0.00001 -3.13596 D82 -0.00287 -0.00000 -0.00001 -0.00001 -0.00002 -0.00289 D83 0.00762 -0.00000 -0.00001 -0.00001 -0.00001 0.00761 D84 3.14070 -0.00000 -0.00001 -0.00002 -0.00003 3.14068 D85 0.00688 -0.00000 -0.00000 -0.00001 -0.00001 0.00687 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11489 -0.00000 -0.00001 -0.00001 -0.00002 -3.11491 D88 0.01658 -0.00000 -0.00001 -0.00000 -0.00001 0.01658 D89 3.13871 0.00000 -0.00000 0.00001 0.00000 3.13872 D90 0.00080 -0.00000 -0.00000 0.00000 -0.00000 0.00080 D91 0.00718 -0.00000 -0.00001 0.00000 -0.00001 0.00717 D92 -3.13073 -0.00000 -0.00001 -0.00001 -0.00001 -3.13074 D93 3.14110 -0.00000 0.00001 -0.00000 0.00000 3.14110 D94 0.00318 -0.00000 0.00001 -0.00000 0.00000 0.00318 D95 -0.00418 0.00000 0.00000 0.00000 0.00001 -0.00417 D96 3.14108 0.00000 0.00000 0.00000 0.00001 3.14109 D97 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13313 0.00000 0.00000 0.00001 0.00001 -3.13312 D99 3.13781 -0.00000 0.00000 -0.00000 0.00000 3.13781 D100 0.00478 0.00000 0.00000 0.00001 0.00001 0.00479 D101 -3.10319 -0.00000 0.00001 -0.00000 0.00001 -3.10318 D102 0.03182 -0.00000 0.00001 -0.00000 0.00001 0.03183 D103 0.00086 -0.00000 -0.00000 -0.00000 -0.00001 0.00085 D104 3.13586 -0.00000 -0.00000 -0.00001 -0.00001 3.13586 D105 -0.02827 0.00000 -0.00001 0.00000 -0.00001 -0.02828 D106 3.10190 0.00000 -0.00001 0.00001 -0.00000 3.10189 D107 -3.13146 0.00000 0.00000 0.00000 0.00001 -3.13145 D108 -0.00130 0.00000 0.00000 0.00001 0.00001 -0.00129 D109 3.13947 0.00000 -0.00000 0.00001 0.00001 3.13948 D110 0.00025 -0.00000 0.00001 -0.00001 -0.00000 0.00025 D111 0.00452 0.00000 -0.00000 0.00001 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 -0.00001 -0.00000 -3.13470 D113 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00001 -0.00001 -0.00000 0.00067 D115 -0.00097 0.00000 -0.00001 0.00001 0.00001 -0.00096 D116 3.13989 0.00000 -0.00000 0.00001 0.00001 3.13989 D117 0.00054 -0.00000 0.00001 -0.00001 -0.00000 0.00054 D118 3.14117 -0.00000 0.00001 -0.00001 0.00000 3.14117 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13094 0.00000 -0.00000 0.00000 -0.00000 3.13094 D122 0.00060 -0.00000 -0.00001 -0.00000 -0.00001 0.00059 D123 -0.00971 -0.00000 -0.00001 -0.00000 -0.00001 -0.00972 D124 -3.14005 -0.00000 -0.00001 -0.00000 -0.00001 -3.14007 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001113 0.000006 NO RMS Displacement 0.000178 0.000004 NO Predicted change in Energy=-1.590930D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995856 7.981680 6.703343 2 9 0 -2.019154 10.795427 2.824684 3 9 0 2.458183 9.483462 0.049577 4 8 0 1.048839 8.394359 4.501511 5 7 0 1.084579 11.154897 5.098740 6 7 0 2.103571 10.869049 5.935406 7 7 0 2.711625 12.476415 4.463155 8 7 0 -0.528917 7.361606 6.475410 9 7 0 3.815467 4.270433 11.915543 10 6 0 3.051719 11.688443 5.515789 11 6 0 1.465350 12.105465 4.226654 12 6 0 -0.145020 10.402856 5.142840 13 6 0 -0.085100 9.167185 4.201953 14 6 0 -1.387801 8.320168 4.370297 15 6 0 -1.375322 7.097856 3.445181 16 6 0 -1.519085 7.872574 5.797860 17 6 0 -2.201538 7.295806 8.059964 18 6 0 -0.887848 7.036250 7.763451 19 6 0 3.017142 4.742069 11.213139 20 6 0 0.112484 6.452953 8.663835 21 6 0 -0.089466 6.420271 10.051929 22 6 0 0.857825 5.857045 10.892166 23 6 0 2.035666 5.320793 10.350521 24 6 0 2.253321 5.355624 8.965910 25 6 0 1.296536 5.918124 8.134697 26 6 0 0.059696 9.645609 2.766263 27 6 0 1.200326 9.326816 2.029645 28 6 0 1.345820 9.805376 0.735400 29 6 0 0.387886 10.604276 0.126962 30 6 0 -0.755462 10.928805 0.851356 31 6 0 -0.898603 10.448944 2.144229 32 1 0 4.022016 11.722393 5.992486 33 1 0 0.810959 12.491664 3.458231 34 1 0 0.855544 7.946859 5.349861 35 1 0 -2.243437 8.954038 4.123275 36 1 0 -2.739596 7.103004 8.977540 37 1 0 -0.985695 6.854746 10.483517 38 1 0 0.698081 5.837024 11.965278 39 1 0 3.166054 4.940075 8.551231 40 1 0 1.456396 5.940527 7.062078 41 1 0 1.970632 8.710593 2.476564 42 1 0 0.536308 10.961602 -0.886330 43 1 0 -1.537072 11.549977 0.426751 44 1 0 -0.973319 11.057913 4.870464 45 1 0 -0.280391 10.077048 6.175382 46 1 0 -0.495837 6.482789 3.648746 47 1 0 -2.271351 6.491189 3.599185 48 1 0 -1.345512 7.410937 2.398291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890309 0.000000 3 F 8.733527 5.428538 0.000000 4 O 4.623627 4.241398 4.795009 0.000000 5 N 5.412394 3.864415 5.493136 2.824630 0.000000 6 N 5.910227 5.165160 6.057111 3.048378 1.349098 7 N 7.602397 5.281153 5.338696 4.407892 2.190356 8 N 2.553866 5.228742 7.397052 2.729867 4.345993 9 N 9.345293 12.619908 13.031464 8.923501 10.065903 10 C 7.191908 5.809757 5.923994 3.986387 2.080443 11 C 6.560636 3.977875 5.030765 3.744508 1.345028 12 C 4.052719 3.006716 5.793383 2.422945 1.442021 13 C 4.016824 2.878995 4.879606 1.404568 2.474546 14 C 2.853685 2.985705 5.900294 2.441297 3.831315 15 C 3.744715 3.804151 5.649514 2.945048 5.024436 16 C 1.735701 4.199156 7.173310 2.923527 4.247526 17 C 1.715162 6.299902 9.521825 4.943112 5.870264 18 C 2.541921 6.308937 8.757204 4.029326 5.287193 19 C 8.184710 11.505373 12.141597 7.890463 9.068906 20 C 3.980240 7.582655 9.428242 4.687298 5.980230 21 C 4.700864 8.665954 10.766648 5.999992 6.951917 22 C 6.075456 9.886804 11.544426 6.878584 7.853817 23 C 6.760062 10.151424 11.118264 6.680686 7.907120 24 C 6.290408 9.249874 9.827615 5.533132 7.067711 25 C 4.973094 7.935876 8.912364 4.403764 6.056877 26 C 5.254109 2.376365 3.627591 2.356929 2.961213 27 C 6.423455 3.626838 2.351046 2.646232 3.574160 28 C 7.602129 4.082690 1.345858 4.032711 4.574734 29 C 7.847070 3.620509 2.355492 4.945429 5.050459 30 C 6.924642 2.347068 3.613777 4.796097 4.634344 31 C 5.592082 1.355988 4.072805 3.683833 3.627743 32 H 7.984284 6.884037 6.540379 4.705168 3.122398 33 H 6.735173 3.359783 4.835448 4.234729 2.133795 34 H 4.082450 4.770194 5.746531 0.978426 3.225993 35 H 2.858035 2.264367 6.243440 3.360861 4.107433 36 H 2.451472 7.211842 10.601510 6.004555 6.788759 37 H 4.427238 8.674948 11.297679 6.503394 7.195357 38 H 6.777365 10.748004 12.584848 7.897519 8.693589 39 H 7.115839 9.693547 9.665483 5.728430 7.407850 40 H 4.910962 7.321545 7.920299 3.569860 5.584139 41 H 6.562238 4.515098 2.593318 2.247246 3.692630 42 H 8.885902 4.508839 2.598927 5.990180 6.013238 43 H 7.365894 2.559654 4.513846 5.766153 5.371836 44 H 4.112580 2.312550 6.123321 3.364486 2.072790 45 H 3.470312 3.842726 6.736292 2.720320 2.045497 46 H 4.222243 4.647410 5.539340 2.601409 5.140894 47 H 3.518844 4.380630 6.627361 3.931909 5.938106 48 H 4.645735 3.477122 4.927465 3.335201 5.216800 6 7 8 9 10 6 N 0.000000 7 N 2.262936 0.000000 8 N 4.418570 6.380562 0.000000 9 N 9.068317 11.139781 7.617353 0.000000 10 C 1.321540 1.358162 5.697662 9.826853 0.000000 11 C 2.203607 1.321643 5.615889 11.226299 2.086227 12 C 2.429333 3.594724 3.342503 9.957991 3.465684 13 C 3.269783 4.340611 2.936953 9.934388 4.233502 14 C 4.597395 5.838519 2.467392 10.020234 5.689179 15 C 5.703141 6.831421 3.157254 10.328874 6.705192 16 C 4.703341 6.393410 1.304069 8.880254 5.960928 17 C 5.984629 7.994681 2.304951 7.760331 7.305121 18 C 5.194294 7.310511 1.376131 6.856441 6.497313 19 C 8.138119 10.270139 6.471676 1.163243 8.984048 20 C 5.559736 7.789952 2.454842 5.389720 6.779355 21 C 6.445681 8.703872 3.724341 4.831497 7.628712 22 C 7.158320 9.411951 4.867698 3.508887 8.229447 23 C 7.090910 9.290906 5.075282 2.592343 8.059402 24 C 6.293190 8.437448 4.238797 3.509740 7.255713 25 C 5.477212 7.648130 2.858173 4.832670 6.575403 26 C 3.964555 4.233868 4.395556 11.256450 4.548106 27 C 4.295265 4.257461 5.159182 11.407758 4.599797 28 C 5.361497 4.784980 6.514167 12.717325 5.413701 29 C 6.062318 5.263766 7.187366 13.814359 6.108263 30 C 5.833113 5.240314 6.663799 13.698305 6.068659 31 C 4.854129 4.745715 5.331741 12.484993 5.339365 32 H 2.100449 2.150471 6.321446 9.521397 1.081604 33 H 3.231117 2.150032 6.100503 12.171353 3.146381 34 H 3.231042 4.974753 1.877795 8.086126 4.341678 35 H 5.084050 6.088949 3.317825 10.925471 6.120028 36 H 6.847915 8.886452 3.348825 7.721669 8.157775 37 H 6.807607 9.028738 4.065768 5.637422 8.021450 38 H 7.978473 10.218499 5.828252 3.489237 9.020788 39 H 6.566898 8.585761 4.881152 3.491240 7.400503 40 H 5.096917 7.144777 2.510999 5.648942 6.162353 41 H 4.079239 4.321693 4.904924 10.593053 4.390128 42 H 7.000069 5.970231 8.263770 14.812582 6.916843 43 H 6.638013 5.933150 7.425975 14.616216 6.853793 44 H 3.261445 3.969492 4.054137 10.891992 4.124917 45 H 2.523515 4.200101 2.743248 9.134675 3.759603 46 H 5.587935 6.846505 2.960312 9.582369 6.570376 47 H 6.615401 7.835779 3.473669 10.542435 7.682441 48 H 6.030414 6.810514 4.158385 11.272824 6.881242 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322348 1.554266 0.000000 14 C 4.742317 2.545371 1.562948 0.000000 15 C 5.810014 3.913913 2.553331 1.532985 0.000000 16 C 5.412292 2.952868 2.505842 1.501836 2.481119 17 C 7.160527 4.732086 4.781800 3.914732 4.692338 18 C 6.613880 4.330523 4.227239 3.662225 4.346134 19 C 10.268332 8.882134 8.852247 8.889927 9.229553 20 C 7.312299 5.297684 5.226326 4.916485 5.464780 21 C 8.286900 6.321647 6.462799 6.129945 6.764737 22 C 9.156467 7.397624 7.523634 7.324246 7.873001 23 C 9.157444 7.596229 7.556273 7.515282 7.904209 24 C 8.285035 6.770706 6.533873 6.570080 6.832340 25 C 7.320143 5.580512 5.285053 5.210200 5.524686 26 C 3.187396 2.502689 1.520218 2.534751 3.001875 27 C 3.552179 3.558061 2.529174 3.631857 3.688626 28 C 4.182530 4.690961 3.804184 4.784454 4.698744 29 C 4.496884 5.048127 4.346780 5.135767 5.139500 30 C 4.208227 4.366475 3.844372 4.425809 4.667796 31 C 3.559330 3.092197 2.557132 3.118714 3.626228 32 H 3.130726 4.452782 5.157858 6.593387 7.550256 33 H 1.080671 2.848670 3.522529 4.802893 5.820065 34 H 4.350570 2.660058 1.921379 2.476187 3.053748 35 H 4.867985 2.746259 2.170263 1.093126 2.158437 36 H 8.079425 5.685576 5.840670 4.953335 5.698093 37 H 8.527954 6.466734 6.753998 6.299255 7.053303 38 H 9.988411 8.252472 8.483664 8.258368 8.858936 39 H 8.540326 7.240325 6.881473 7.045766 7.166021 40 H 6.785733 5.114723 4.579066 4.582340 4.737086 41 H 3.852698 3.801153 2.722402 3.875271 3.838560 42 H 5.321104 6.093218 5.431087 6.189628 6.111043 43 H 4.874666 5.049276 4.694472 5.099558 5.381306 44 H 2.731110 1.090581 2.193329 2.813753 4.227894 45 H 3.310532 1.091155 2.181837 2.751603 4.186700 46 H 5.982869 4.209788 2.771412 2.166148 1.092355 47 H 6.773238 4.712250 3.507703 2.172658 1.092992 48 H 5.769094 4.233830 2.815358 2.171934 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227431 1.371522 0.000000 19 C 7.726750 6.610500 5.693203 0.000000 20 C 3.590426 2.535698 1.466831 4.226477 0.000000 21 C 4.717001 3.032382 2.500795 3.716959 1.403088 22 C 5.971935 4.410341 3.771837 2.451295 2.424066 23 C 6.314631 5.205884 4.264113 1.429100 2.797378 24 C 5.531964 4.942754 3.759967 2.451512 2.424574 25 C 4.148301 3.760335 2.481846 3.717580 1.402857 26 C 3.850556 6.217558 5.716510 10.204946 6.706505 27 C 4.869235 7.215429 6.517951 10.423881 7.311290 28 C 6.129592 8.516509 7.877235 11.756421 8.695973 29 C 6.577067 8.976837 8.524920 12.813344 9.496712 30 C 5.864432 8.200844 7.933887 12.644161 9.045519 31 C 4.513502 6.829044 6.574363 11.408182 7.713334 32 H 6.750021 7.912128 7.014487 8.774391 7.084317 33 H 5.677936 7.566242 7.154188 11.183115 8.003263 34 H 2.417660 4.136940 3.113525 7.022906 3.710299 35 H 2.120963 4.271886 4.332022 9.781644 5.694074 36 H 3.491741 1.081030 2.215274 6.611501 2.941996 37 H 4.824506 2.747075 2.727871 4.584589 2.163024 38 H 6.862677 5.078122 4.648512 2.672580 3.409078 39 H 6.175040 5.882334 4.631270 2.673413 3.409657 40 H 3.766237 4.026542 2.681047 4.593858 2.152744 41 H 4.889928 7.112171 6.239030 9.652570 6.843389 42 H 7.644941 10.048385 9.604963 13.828749 10.569447 43 H 6.509410 8.763870 8.638425 13.543805 9.825998 44 H 3.362187 5.082802 4.954841 9.800163 6.064181 45 H 2.556676 3.870112 3.483881 8.044546 4.413708 46 H 2.756307 4.798881 4.170226 8.520046 5.051937 47 H 2.703387 4.533302 4.421796 9.433975 5.597751 48 H 3.435157 5.727179 5.397665 10.191033 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411264 1.402945 0.000000 24 C 2.793127 2.430903 1.402046 0.000000 25 C 2.418456 2.792818 2.411015 1.386636 0.000000 26 C 7.969064 9.001140 8.951506 7.851853 6.651617 27 C 8.629519 9.523701 9.272701 8.061696 6.992860 28 C 10.015822 10.908132 10.631930 9.400275 8.358394 29 C 10.781406 11.774831 11.625469 10.447737 9.322525 30 C 10.267472 11.364124 11.378679 10.293645 9.075499 31 C 8.911601 10.034788 10.111929 9.078099 7.825131 32 H 7.841930 8.271716 7.994908 7.246054 6.760685 33 H 9.008298 9.964123 10.021225 9.128965 8.081865 34 H 5.033185 5.923214 5.770226 4.663056 3.473550 35 H 6.797684 8.063937 8.383901 7.524662 6.151398 36 H 2.940004 4.261413 5.278682 5.289866 4.290068 37 H 1.085478 2.135642 3.391065 3.878365 3.406287 38 H 2.149724 1.085122 2.159414 3.412729 3.877896 39 H 3.878335 3.413023 2.158742 1.085229 2.150622 40 H 3.399860 3.877477 3.396098 2.145175 1.084697 41 H 8.177758 8.955636 8.572874 7.310769 6.345609 42 H 11.860050 12.841061 12.662291 11.464806 10.363086 43 H 11.002431 12.151951 12.249424 11.209564 9.957888 44 H 7.009743 8.164741 8.485255 7.726576 6.498068 45 H 5.332550 6.430553 6.739278 6.041407 4.860274 46 H 6.416370 7.395342 7.257585 6.091027 4.863662 47 H 6.812016 7.961247 8.093254 7.110830 5.799060 48 H 7.819031 8.911520 8.890390 7.765921 6.489627 26 27 28 29 30 26 C 0.000000 27 C 1.394730 0.000000 28 C 2.409159 1.387538 0.000000 29 C 2.827129 2.431494 1.387831 0.000000 30 C 2.444983 2.789237 2.385566 1.391873 0.000000 31 C 1.396643 2.382814 2.726979 2.397613 1.386462 32 H 5.515571 5.422622 6.202736 6.990096 7.062953 33 H 3.023780 3.494099 3.862128 3.852087 3.419358 34 H 3.192821 3.612062 4.998771 5.878711 5.632397 35 H 2.761191 4.047438 5.008517 5.061390 4.101125 36 H 7.271921 8.291053 9.587821 10.018622 9.198283 37 H 8.272712 9.075117 10.448348 11.099726 10.460855 38 H 9.976709 10.542660 11.928015 12.765917 12.310901 39 H 8.078203 8.101769 9.384648 10.524718 10.513384 40 H 5.842297 6.071071 7.414590 8.425444 8.267303 41 H 2.147057 1.082976 2.149556 3.407601 3.872125 42 H 3.911577 3.408278 2.149924 1.084653 2.165479 43 H 3.413151 3.873636 3.383779 2.165569 1.084923 44 H 2.736674 3.973874 4.903673 4.955752 4.027079 45 H 3.453099 4.465703 5.684345 6.108023 5.412619 46 H 3.330289 3.686047 4.787366 5.492775 5.259263 47 H 4.009727 4.749397 5.680584 6.003779 5.435156 48 H 2.665290 3.207457 3.967595 4.284976 3.888002 31 32 33 34 35 31 C 0.000000 32 H 6.375206 0.000000 33 H 2.970170 4.162344 0.000000 34 H 4.428718 4.969323 4.922957 0.000000 35 H 2.821338 7.100257 4.720849 3.481753 0.000000 36 H 7.828072 8.716003 8.491576 5.176598 5.218849 37 H 9.081276 8.303043 9.184631 5.562130 6.814809 38 H 10.966869 9.019998 10.801241 6.945497 8.936740 39 H 9.376500 7.299294 9.408061 4.962658 8.061097 40 H 7.075104 6.415326 7.504778 2.705195 5.604158 41 H 3.371175 5.063677 4.074924 3.175303 4.530927 42 H 3.392061 7.749004 4.614297 6.934023 6.070704 43 H 2.137673 7.868328 3.948404 6.553173 4.571886 44 H 2.794420 5.162735 2.689552 3.640496 2.568614 45 H 4.095203 4.609915 3.795303 2.551380 3.053825 46 H 4.261007 7.304626 6.152283 2.619833 3.063716 47 H 4.434542 8.526421 6.747311 3.867986 2.518149 48 H 3.081195 7.766418 5.620287 3.720702 2.482540 36 37 38 39 40 36 H 0.000000 37 H 2.325030 0.000000 38 H 4.727251 2.463021 0.000000 39 H 6.303705 4.963538 4.307101 0.000000 40 H 4.756753 4.301842 4.962572 2.478186 0.000000 41 H 8.187385 8.734719 9.995623 7.248959 5.381881 42 H 11.086761 12.184260 13.836593 11.499648 9.446425 43 H 9.712756 11.112504 13.067951 11.481174 9.189904 44 H 5.969013 7.012355 8.965915 8.252901 6.074070 45 H 4.769142 5.425930 7.242797 6.626547 4.573125 46 H 5.815081 6.862391 8.426575 6.310608 3.969396 47 H 5.433257 7.012782 8.901515 7.516255 5.117711 48 H 6.732371 8.112317 9.908618 8.019853 5.635930 41 42 43 44 45 41 H 0.000000 42 H 4.293411 0.000000 43 H 4.956593 2.523742 0.000000 44 H 4.461783 5.952221 4.506277 0.000000 45 H 4.540436 7.163603 6.065931 1.773430 0.000000 46 H 3.524286 6.456934 6.094408 4.759448 4.398751 47 H 4.917362 6.927293 6.016214 4.914876 4.843460 48 H 3.562589 5.190106 4.588607 4.421606 4.744370 46 47 48 46 H 0.000000 47 H 1.776226 0.000000 48 H 1.773991 1.773489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328340 0.0737834 0.0661683 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9629829466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9085853691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000337 0.000013 0.000028 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2755. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1630 133. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 5 cycles NFock= 5 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 -0.000000323 -0.000003656 -0.000002140 2 9 -0.000001917 -0.000001066 -0.000000226 3 9 0.000001130 0.000003067 0.000002357 4 8 0.000001033 0.000001055 0.000001289 5 7 -0.000002690 -0.000003038 0.000001717 6 7 -0.000004279 0.000004101 0.000002535 7 7 -0.000005047 0.000003627 0.000005191 8 7 0.000002010 -0.000002199 -0.000000653 9 7 0.000001151 0.000000491 0.000002076 10 6 0.000000790 0.000000679 -0.000001092 11 6 -0.000001797 0.000001784 -0.000001244 12 6 -0.000000314 0.000004385 0.000000989 13 6 -0.000000957 -0.000002646 0.000001747 14 6 0.000001574 0.000001923 -0.000002345 15 6 0.000000683 -0.000002718 -0.000002445 16 6 -0.000003460 -0.000001857 -0.000001020 17 6 0.000001164 -0.000002636 -0.000000732 18 6 -0.000001151 -0.000001771 -0.000000489 19 6 -0.000002276 0.000003589 -0.000000936 20 6 -0.000000562 -0.000000116 -0.000001972 21 6 -0.000000643 -0.000001913 0.000001197 22 6 -0.000002822 0.000000295 0.000000579 23 6 0.000002685 -0.000001263 0.000000554 24 6 0.000000639 0.000000828 0.000000458 25 6 0.000001511 0.000000540 -0.000000680 26 6 0.000001714 -0.000000023 -0.000000954 27 6 -0.000000154 0.000000935 0.000001770 28 6 0.000003481 0.000001861 -0.000002123 29 6 0.000000549 0.000000794 0.000001413 30 6 -0.000000273 0.000000061 0.000000702 31 6 0.000002053 -0.000000663 -0.000002893 32 1 -0.000003146 0.000002727 0.000003148 33 1 -0.000001962 0.000000531 0.000000996 34 1 0.000001731 0.000000945 -0.000001713 35 1 0.000000822 -0.000002632 -0.000001379 36 1 -0.000001267 -0.000002787 -0.000002224 37 1 -0.000001012 -0.000002265 -0.000001124 38 1 -0.000001339 -0.000000941 -0.000000321 39 1 0.000001541 0.000001906 0.000000729 40 1 0.000001504 0.000000522 0.000000532 41 1 0.000001698 0.000001860 0.000001523 42 1 0.000001758 0.000001339 0.000000415 43 1 0.000000202 -0.000000633 -0.000000179 44 1 -0.000001566 -0.000001876 0.000001009 45 1 -0.000002200 -0.000000881 -0.000000829 46 1 0.000003539 -0.000000343 -0.000000623 47 1 0.000003452 -0.000001216 -0.000001632 48 1 0.000002744 -0.000000711 -0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005191 RMS 0.000001909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002440 RMS 0.000000669 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= -1.71D-09 DEPred=-1.59D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.52D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00240 0.00321 0.00347 0.00484 0.00824 Eigenvalues --- 0.00976 0.01152 0.01360 0.01630 0.01645 Eigenvalues --- 0.01803 0.01885 0.02047 0.02064 0.02124 Eigenvalues --- 0.02131 0.02149 0.02168 0.02171 0.02178 Eigenvalues --- 0.02191 0.02202 0.02204 0.02217 0.02220 Eigenvalues --- 0.02228 0.02239 0.02245 0.02267 0.02337 Eigenvalues --- 0.02416 0.02480 0.02537 0.03043 0.03335 Eigenvalues --- 0.04523 0.04827 0.04877 0.05154 0.05476 Eigenvalues --- 0.05565 0.05637 0.05900 0.06117 0.06701 Eigenvalues --- 0.06945 0.08451 0.08472 0.09484 0.12447 Eigenvalues --- 0.14911 0.15710 0.15887 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16020 Eigenvalues --- 0.16034 0.16104 0.16126 0.16704 0.17289 Eigenvalues --- 0.18919 0.19487 0.20802 0.22033 0.22409 Eigenvalues --- 0.22763 0.23055 0.23438 0.23480 0.23856 Eigenvalues --- 0.24016 0.24620 0.24823 0.24957 0.25005 Eigenvalues --- 0.25039 0.25186 0.25655 0.25872 0.26083 Eigenvalues --- 0.27297 0.28849 0.29379 0.30172 0.30479 Eigenvalues --- 0.31402 0.33239 0.34446 0.34478 0.34539 Eigenvalues --- 0.34618 0.34809 0.34851 0.35059 0.35300 Eigenvalues --- 0.35361 0.35391 0.35414 0.35427 0.35478 Eigenvalues --- 0.35661 0.35897 0.35918 0.36484 0.36667 Eigenvalues --- 0.40372 0.41222 0.41661 0.41934 0.42337 Eigenvalues --- 0.43106 0.43775 0.45320 0.45524 0.46424 Eigenvalues --- 0.46626 0.46834 0.46981 0.47344 0.47522 Eigenvalues --- 0.47765 0.47834 0.49322 0.50312 0.52375 Eigenvalues --- 0.53310 0.54187 0.54899 0.56105 0.59874 Eigenvalues --- 0.64637 0.67084 1.26570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.45612244D-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: 1.41919 -0.41919 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 0.00000 3.28000 R2 3.24119 0.00000 -0.00000 0.00000 -0.00000 3.24119 R3 2.56245 0.00000 -0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00001 -0.00000 0.00000 2.54331 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84896 -0.00000 0.00000 -0.00000 -0.00000 1.84896 R7 2.54943 -0.00000 0.00000 -0.00000 0.00000 2.54943 R8 2.54173 0.00000 -0.00000 0.00000 0.00000 2.54173 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 -0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 -0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 0.00000 2.49754 R13 2.46433 0.00000 -0.00000 0.00000 -0.00000 2.46433 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 -0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 -0.00001 0.00001 0.00000 2.93714 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 0.00000 -0.00000 0.00000 -0.00000 2.95354 R22 2.87280 0.00000 -0.00000 0.00000 0.00000 2.87280 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 0.00000 2.59180 R30 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.65145 0.00000 0.00000 0.00000 0.00000 2.65145 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61888 -0.00000 -0.00000 -0.00000 -0.00000 2.61888 R36 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R37 2.65118 0.00000 -0.00000 0.00000 0.00000 2.65118 R38 2.05058 -0.00000 0.00000 -0.00000 0.00000 2.05058 R39 2.64948 0.00000 -0.00000 0.00000 -0.00000 2.64948 R40 2.62036 0.00000 -0.00000 0.00000 0.00000 2.62036 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 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 -0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 -0.00000 0.00000 -0.00000 2.62262 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 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 0.00000 2.05021 A1 1.56426 0.00000 -0.00000 0.00000 -0.00000 1.56426 A2 1.85155 0.00000 -0.00001 0.00002 0.00001 1.85156 A3 1.91561 -0.00000 -0.00000 -0.00000 -0.00000 1.91560 A4 2.11132 0.00000 0.00001 0.00000 0.00001 2.11132 A5 2.25208 -0.00000 -0.00001 0.00000 -0.00000 2.25208 A6 1.78607 0.00000 -0.00000 0.00000 0.00000 1.78608 A7 1.78439 0.00000 -0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 -0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 0.00000 2.12133 A11 2.15078 0.00000 -0.00000 0.00001 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 -0.00000 0.00000 2.14382 A14 2.21173 0.00000 -0.00001 0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00001 -0.00000 0.00000 1.94253 A16 1.90364 0.00000 -0.00001 0.00001 0.00000 1.90364 A17 1.86549 0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93437 0.00000 -0.00000 0.00000 0.00000 1.93437 A19 1.91797 -0.00000 -0.00000 -0.00000 -0.00001 1.91796 A20 1.89807 -0.00000 0.00000 -0.00001 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 0.00000 1.91713 A22 1.93022 0.00000 0.00000 0.00001 0.00001 1.93023 A23 1.87306 -0.00000 0.00000 -0.00001 -0.00001 1.87305 A24 1.91082 0.00000 -0.00001 0.00001 0.00000 1.91083 A25 1.90199 0.00000 0.00000 0.00000 0.00001 1.90200 A26 1.93014 -0.00000 0.00000 -0.00001 -0.00001 1.93013 A27 1.93941 -0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00001 1.91427 A29 1.89001 -0.00000 -0.00000 0.00000 0.00000 1.89001 A30 1.91421 -0.00000 -0.00000 -0.00000 -0.00001 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 0.00000 1.90959 A32 1.89568 -0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92095 A34 1.92929 -0.00000 0.00000 -0.00000 0.00000 1.92929 A35 1.92817 -0.00000 0.00001 -0.00000 0.00000 1.92817 A36 1.89785 0.00000 -0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 -0.00000 0.00000 -0.00000 1.89419 A38 1.89260 0.00000 -0.00000 0.00000 0.00000 1.89260 A39 1.98188 -0.00000 -0.00000 0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14632 -0.00000 -0.00000 -0.00000 -0.00000 2.14632 A42 1.92652 0.00000 0.00000 -0.00000 0.00000 1.92652 A43 2.10852 -0.00000 -0.00001 -0.00000 -0.00001 2.10851 A44 2.24784 0.00000 0.00000 0.00000 0.00001 2.24785 A45 1.99044 0.00000 -0.00001 0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00001 -0.00000 0.00001 2.20902 A48 2.11575 -0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 -0.00000 0.00000 2.08941 A50 2.07803 -0.00000 -0.00000 -0.00000 -0.00001 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 -0.00000 0.00001 -0.00000 0.00000 2.09771 A53 2.07828 -0.00000 -0.00001 0.00000 -0.00001 2.07827 A54 2.08879 -0.00000 0.00000 -0.00000 0.00000 2.08879 A55 2.10187 0.00000 -0.00000 0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 0.00000 2.09247 A58 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A59 2.09684 0.00000 -0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 -0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 -0.00000 -0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 -0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 -0.00000 0.00000 2.08232 A65 2.09377 -0.00000 -0.00001 0.00000 -0.00001 2.09376 A66 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A67 2.13682 0.00000 -0.00000 0.00000 0.00000 2.13682 A68 2.04585 0.00000 0.00000 -0.00000 0.00000 2.04585 A69 2.09388 0.00000 -0.00000 0.00000 -0.00000 2.09388 A70 2.08726 -0.00000 0.00000 -0.00000 -0.00000 2.08726 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 -0.00000 0.00000 -0.00000 2.07087 A73 2.07690 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000529 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-5.162272D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995854 7.981730 6.703376 2 9 0 -2.019135 10.795456 2.824673 3 9 0 2.458175 9.483365 0.049582 4 8 0 1.048844 8.394382 4.501526 5 7 0 1.084582 11.154938 5.098719 6 7 0 2.103603 10.869098 5.935355 7 7 0 2.711599 12.476476 4.463098 8 7 0 -0.528929 7.361612 6.475426 9 7 0 3.815453 4.270357 11.915523 10 6 0 3.051747 11.688471 5.515690 11 6 0 1.465324 12.105508 4.226622 12 6 0 -0.145009 10.402889 5.142846 13 6 0 -0.085098 9.167206 4.201971 14 6 0 -1.387800 8.320196 4.370319 15 6 0 -1.375323 7.097877 3.445211 16 6 0 -1.519091 7.872600 5.797882 17 6 0 -2.201536 7.295852 8.059993 18 6 0 -0.887854 7.036260 7.763470 19 6 0 3.017132 4.742017 11.213131 20 6 0 0.112477 6.452947 8.663846 21 6 0 -0.089534 6.420117 10.051928 22 6 0 0.857754 5.856879 10.892158 23 6 0 2.035659 5.320756 10.350520 24 6 0 2.253374 5.355732 8.965923 25 6 0 1.296590 5.918244 8.134716 26 6 0 0.059699 9.645606 2.766271 27 6 0 1.200320 9.326779 2.029657 28 6 0 1.345817 9.805311 0.735401 29 6 0 0.387895 10.604213 0.126950 30 6 0 -0.755447 10.928774 0.851341 31 6 0 -0.898591 10.448942 2.144223 32 1 0 4.022058 11.722425 5.992358 33 1 0 0.810909 12.491714 3.458224 34 1 0 0.855552 7.946869 5.349869 35 1 0 -2.243435 8.954066 4.123293 36 1 0 -2.739595 7.103077 8.977574 37 1 0 -0.985813 6.854483 10.483520 38 1 0 0.697959 5.836744 11.965260 39 1 0 3.166155 4.940285 8.551246 40 1 0 1.456503 5.940752 7.062108 41 1 0 1.970618 8.710555 2.476589 42 1 0 0.536320 10.961516 -0.886350 43 1 0 -1.537049 11.549949 0.426728 44 1 0 -0.973318 11.057936 4.870480 45 1 0 -0.280365 10.077086 6.175391 46 1 0 -0.495826 6.482823 3.648769 47 1 0 -2.271342 6.491200 3.599234 48 1 0 -1.345531 7.410948 2.398317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890334 0.000000 3 F 8.733517 5.428538 0.000000 4 O 4.623636 4.241402 4.794988 0.000000 5 N 5.412406 3.864399 5.493151 2.824639 0.000000 6 N 5.910263 5.165147 6.057087 3.048377 1.349099 7 N 7.602409 5.281109 5.338733 4.407916 2.190356 8 N 2.553866 5.228766 7.397033 2.729883 4.346040 9 N 9.345302 12.619940 13.031432 8.923512 10.065979 10 C 7.191941 5.809725 5.923948 3.986374 2.080447 11 C 6.560638 3.977833 5.030810 3.744527 1.345028 12 C 4.052725 3.006723 5.793396 2.422948 1.442020 13 C 4.016825 2.879001 4.879603 1.404569 2.474549 14 C 2.853690 2.985719 5.900276 2.441301 3.831319 15 C 3.744723 3.804163 5.649475 2.945049 5.024438 16 C 1.735701 4.199179 7.173296 2.923540 4.247550 17 C 1.715162 6.299927 9.521807 4.943119 5.870287 18 C 2.541924 6.308967 8.757186 4.029339 5.287240 19 C 8.184719 11.505404 12.141566 7.890473 9.068976 20 C 3.980244 7.582684 9.428217 4.687309 5.980288 21 C 4.700866 8.666036 10.766673 6.000050 6.952076 22 C 6.075458 9.886878 11.544445 6.878635 7.853968 23 C 6.760072 10.151457 11.118236 6.680697 7.907189 24 C 6.290420 9.249859 9.827535 5.533094 7.067683 25 C 4.973107 7.935855 8.912282 4.403715 6.056830 26 C 5.254111 2.376367 3.627590 2.356921 2.961214 27 C 6.423448 3.626839 2.351046 2.646213 3.574172 28 C 7.602124 4.082689 1.345859 4.032693 4.574744 29 C 7.847073 3.620508 2.355493 4.945414 5.050462 30 C 6.924652 2.347067 3.613778 4.796088 4.634337 31 C 5.592095 1.355988 4.072805 3.683829 3.627734 32 H 7.984325 6.884005 6.540314 4.705152 3.122402 33 H 6.735163 3.359737 4.835545 4.234764 2.133798 34 H 4.082466 4.770209 5.746500 0.978425 3.226026 35 H 2.858041 2.264385 6.243430 3.360864 4.107431 36 H 2.451464 7.211859 10.601492 6.004560 6.788772 37 H 4.427239 8.675078 11.297750 6.503490 7.195592 38 H 6.777363 10.748105 12.584896 7.897592 8.693794 39 H 7.115853 9.693498 9.665356 5.728353 7.407753 40 H 4.910985 7.321481 7.920163 3.569744 5.583992 41 H 6.562223 4.515098 2.593320 2.247221 3.692647 42 H 8.885905 4.508838 2.598928 5.990164 6.013240 43 H 7.365908 2.559649 4.513849 5.766145 5.371823 44 H 4.112567 2.312565 6.123355 3.364489 2.072789 45 H 3.470327 3.842745 6.736293 2.720315 2.045499 46 H 4.222260 4.647409 5.539271 2.601395 5.140886 47 H 3.518848 4.380659 6.627323 3.931904 5.938109 48 H 4.645738 3.477128 4.927439 3.335215 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418637 6.380620 0.000000 9 N 9.068418 11.139907 7.617360 0.000000 10 C 1.321541 1.358161 5.697722 9.826979 0.000000 11 C 2.203606 1.321643 5.615933 11.226393 2.086230 12 C 2.429337 3.594723 3.342533 9.958030 3.465687 13 C 3.269782 4.340619 2.936963 9.934401 4.233490 14 C 4.597405 5.838523 2.467390 10.020236 5.689177 15 C 5.703144 6.831425 3.157237 10.328853 6.705177 16 C 4.703382 6.393439 1.304069 8.880261 5.960961 17 C 5.984680 7.994712 2.304950 7.760341 7.305174 18 C 5.194368 7.310572 1.376132 6.856446 6.497387 19 C 8.138216 10.270255 6.471682 1.163243 8.984166 20 C 5.559823 7.790034 2.454844 5.389725 6.779448 21 C 6.445886 8.704071 3.724359 4.831498 7.628936 22 C 7.158517 9.412153 4.867714 3.508890 8.229671 23 C 7.091008 9.291015 5.075289 2.592342 8.059517 24 C 6.293169 8.437441 4.238790 3.509739 7.255694 25 C 5.477171 7.648100 2.858160 4.832670 6.575363 26 C 3.964539 4.233867 4.395559 11.256456 4.548072 27 C 4.295247 4.257487 5.159170 11.407745 4.599761 28 C 5.361474 4.784999 6.514155 12.717309 5.413655 29 C 6.062293 5.263759 7.187362 13.814353 6.108212 30 C 5.833089 5.240285 6.663804 13.698312 6.068609 31 C 4.854110 4.745688 5.331751 12.485008 5.339326 32 H 2.100449 2.150472 6.321513 9.521548 1.081605 33 H 3.231118 2.150030 6.100542 12.171438 3.146382 34 H 3.231075 4.974798 1.877815 8.086134 4.341700 35 H 5.084059 6.088941 3.317826 10.925479 6.120024 36 H 6.847961 8.886474 3.348825 7.721690 8.157826 37 H 6.807895 9.029017 4.065802 5.637419 8.021763 38 H 7.978732 10.218768 5.828272 3.489242 9.021086 39 H 6.566789 8.585672 4.881137 3.491239 7.400386 40 H 5.096754 7.144635 2.510972 5.648937 6.162183 41 H 4.079223 4.321740 4.904904 10.593028 4.390099 42 H 7.000042 5.970222 8.263764 14.812571 6.916788 43 H 6.637988 5.933107 7.425982 14.616229 6.853742 44 H 3.261451 3.969487 4.054151 10.892024 4.124927 45 H 2.523529 4.200103 2.743283 9.134710 3.759619 46 H 5.587926 6.846502 2.960296 9.582346 6.570346 47 H 6.615406 7.835783 3.473629 10.542384 7.682429 48 H 6.030420 6.810522 4.158375 11.272811 6.881226 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.322354 1.554268 0.000000 14 C 4.742315 2.545375 1.562946 0.000000 15 C 5.810013 3.913916 2.553329 1.532986 0.000000 16 C 5.412310 2.952885 2.505848 1.501837 2.481115 17 C 7.160544 4.732095 4.781800 3.914733 4.692338 18 C 6.613925 4.330551 4.227248 3.662227 4.346123 19 C 10.268418 8.882171 8.852259 8.889930 9.229535 20 C 7.312359 5.297715 5.226334 4.916485 5.464763 21 C 8.287065 6.321759 6.462857 6.129965 6.764712 22 C 9.156630 7.397725 7.523685 7.324263 7.872975 23 C 9.157525 7.596266 7.556285 7.515285 7.904192 24 C 8.285015 6.770669 6.533837 6.570066 6.832333 25 C 7.320102 5.580460 5.285007 5.210183 5.524682 26 C 3.187401 2.502697 1.520219 2.534745 3.001861 27 C 3.552213 3.558071 2.529172 3.631842 3.688595 28 C 4.182561 4.690974 3.804182 4.784440 4.698710 29 C 4.496894 5.048141 4.346781 5.135758 5.139473 30 C 4.208212 4.366486 3.844374 4.425806 4.667781 31 C 3.559311 3.092207 2.557136 3.118716 3.626221 32 H 3.130729 4.452785 5.157845 6.593386 7.550241 33 H 1.080671 2.848671 3.522548 4.802895 5.820074 34 H 4.350607 2.660078 1.921384 2.476191 3.053738 35 H 4.867972 2.746264 2.170262 1.093126 2.158437 36 H 8.079431 5.685576 5.840665 4.953335 5.698097 37 H 8.528195 6.466911 6.754098 6.299296 7.053280 38 H 9.988632 8.252612 8.483739 8.258393 8.858905 39 H 8.540235 7.240238 6.881403 7.045740 7.166019 40 H 6.785593 5.114595 4.578966 4.582308 4.737101 41 H 3.852745 3.801158 2.722397 3.875251 3.838527 42 H 5.321114 6.093232 5.431088 6.189619 6.111015 43 H 4.874637 5.049286 4.694474 5.099558 5.381295 44 H 2.731105 1.090580 2.193331 2.813747 4.227891 45 H 3.310532 1.091155 2.181834 2.751610 4.186706 46 H 5.982859 4.209780 2.771396 2.166147 1.092356 47 H 6.773237 4.712254 3.507700 2.172659 1.092991 48 H 5.769098 4.233840 2.815368 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432183 0.000000 18 C 2.227434 1.371523 0.000000 19 C 7.726757 6.610510 5.693208 0.000000 20 C 3.590428 2.535702 1.466831 4.226482 0.000000 21 C 4.717017 3.032371 2.500797 3.716959 1.403089 22 C 5.971949 4.410336 3.771840 2.451295 2.424069 23 C 6.314639 5.205895 4.264119 1.429099 2.797384 24 C 5.531962 4.942772 3.759971 2.451512 2.424576 25 C 4.148296 3.760356 2.481850 3.717581 1.402858 26 C 3.850557 6.217557 5.716514 10.204951 6.706508 27 C 4.869225 7.215417 6.517941 10.423868 7.311277 28 C 6.129583 8.516499 7.877226 11.756405 8.695960 29 C 6.577065 8.976836 8.524920 12.813338 9.496708 30 C 5.864437 8.200851 7.933897 12.644168 9.045527 31 C 4.513511 6.829054 6.574379 11.408197 7.713347 32 H 6.750059 7.912192 7.014571 8.774533 7.084425 33 H 5.677950 7.566247 7.154224 11.183193 8.003313 34 H 2.417677 4.136953 3.113542 7.022915 3.710311 35 H 2.120965 4.271889 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215278 6.611521 2.942008 37 H 4.824536 2.747048 2.727877 4.584584 2.163027 38 H 6.862694 5.078108 4.648514 2.672581 3.409081 39 H 6.175031 5.882358 4.631273 2.673415 3.409659 40 H 3.766227 4.026577 2.681056 4.593856 2.152746 41 H 4.889911 7.112149 6.239010 9.652546 6.843364 42 H 7.644938 10.048383 9.604962 13.828739 10.569441 43 H 6.509417 8.763881 8.638439 13.543817 9.826010 44 H 3.362188 5.082794 4.954853 9.800190 6.064198 45 H 2.556699 3.870128 3.483914 8.044579 4.413742 46 H 2.756309 4.798891 4.170221 8.520026 5.051923 47 H 2.703369 4.533289 4.421764 9.433929 5.597709 48 H 3.435155 5.727177 5.397659 10.191023 6.503876 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411265 1.402946 0.000000 24 C 2.793124 2.430901 1.402046 0.000000 25 C 2.418454 2.792817 2.411017 1.386636 0.000000 26 C 7.969119 9.001188 8.951513 7.851810 6.651566 27 C 8.629556 9.523732 9.272689 8.061633 6.992790 28 C 10.015860 10.908164 10.631916 9.400208 8.358324 29 C 10.781456 11.774874 11.625465 10.447680 9.322465 30 C 10.267533 11.364178 11.378688 10.293602 9.075451 31 C 8.911667 10.034848 10.111945 9.078065 7.825091 32 H 7.842179 8.271970 7.995043 7.246041 6.760650 33 H 9.008442 9.964267 10.021297 9.128949 8.081830 34 H 5.033242 5.923262 5.770237 4.663019 3.473501 35 H 6.797713 8.063962 8.383910 7.524651 6.151383 36 H 2.939982 4.261404 5.278703 5.289904 4.290109 37 H 1.085477 2.135636 3.391062 3.878362 3.406287 38 H 2.149723 1.085122 2.159415 3.412728 3.877895 39 H 3.878332 3.413023 2.158742 1.085229 2.150621 40 H 3.399860 3.877475 3.396096 2.145172 1.084696 41 H 8.177781 8.955654 8.572850 7.310694 6.345527 42 H 11.860098 12.841102 12.662284 11.464745 10.363023 43 H 11.002498 12.152010 12.249438 11.209527 9.957846 44 H 7.009839 8.164829 8.485282 7.726534 6.498011 45 H 5.332671 6.430657 6.739313 6.041365 4.860217 46 H 6.416343 7.395314 7.257568 6.091023 4.863664 47 H 6.811946 7.961177 8.093211 7.110815 5.799053 48 H 7.819018 8.911505 8.890381 7.765918 6.489626 26 27 28 29 30 26 C 0.000000 27 C 1.394729 0.000000 28 C 2.409158 1.387538 0.000000 29 C 2.827129 2.431495 1.387830 0.000000 30 C 2.444983 2.789237 2.385565 1.391874 0.000000 31 C 1.396643 2.382815 2.726978 2.397612 1.386460 32 H 5.515533 5.422575 6.202676 6.990033 7.062896 33 H 3.023814 3.494175 3.862208 3.852141 3.419370 34 H 3.192815 3.612038 4.998748 5.878696 5.632391 35 H 2.761188 4.047428 5.008509 5.061387 4.101128 36 H 7.271917 8.291039 9.587809 10.018617 9.198286 37 H 8.272811 9.075199 10.448432 11.099825 10.460966 38 H 9.976783 10.542719 11.928076 12.765990 12.310985 39 H 8.078122 8.101664 9.384538 10.524618 10.513301 40 H 5.842193 6.070945 7.414466 8.425332 8.267208 41 H 2.147056 1.082977 2.149559 3.407603 3.872126 42 H 3.911576 3.408278 2.149924 1.084653 2.165480 43 H 3.413150 3.873637 3.383779 2.165570 1.084923 44 H 2.736694 3.973900 4.903706 4.955789 4.027112 45 H 3.453103 4.465703 5.684349 6.108034 5.412632 46 H 3.330256 3.685989 4.787305 5.492725 5.259228 47 H 4.009720 4.749370 5.680556 6.003763 5.435156 48 H 2.665287 3.207441 3.967571 4.284952 3.887986 31 32 33 34 35 31 C 0.000000 32 H 6.375162 0.000000 33 H 2.970170 4.162346 0.000000 34 H 4.428719 4.969344 4.923001 0.000000 35 H 2.821343 7.100255 4.720835 3.481760 0.000000 36 H 7.828077 8.716068 8.491567 5.176612 5.218849 37 H 9.081389 8.303384 9.184845 5.562222 6.814863 38 H 10.966956 9.020335 10.801438 6.945565 8.936775 39 H 9.376429 7.299171 9.407983 4.962585 8.061071 40 H 7.075016 6.415153 7.504658 2.705072 5.604127 41 H 3.371175 5.063635 4.075009 3.175268 4.530914 42 H 3.392060 7.748934 4.614351 6.934006 6.070701 43 H 2.137670 7.868269 3.948392 6.553171 4.571890 44 H 2.794447 5.162745 2.689545 3.640511 2.568609 45 H 4.095217 4.609933 3.795301 2.551396 3.053838 46 H 4.260983 7.304595 6.152287 2.619808 3.063715 47 H 4.434549 8.526408 6.747320 3.867966 2.518160 48 H 3.081189 7.766400 5.620304 3.720703 2.482536 36 37 38 39 40 36 H 0.000000 37 H 2.324957 0.000000 38 H 4.727224 2.463013 0.000000 39 H 6.303753 4.963535 4.307102 0.000000 40 H 4.756811 4.301846 4.962571 2.478179 0.000000 41 H 8.187363 8.734784 9.995666 7.248842 5.381739 42 H 11.086756 12.184357 13.836665 11.499543 9.446312 43 H 9.712762 11.112621 13.068041 11.481097 9.189816 44 H 5.968992 7.012517 8.966043 8.252814 6.073948 45 H 4.769148 5.426123 7.242941 6.626455 4.572990 46 H 5.815099 6.862364 8.426540 6.310611 3.969423 47 H 5.433249 7.012700 8.901430 7.516258 5.117746 48 H 6.732371 8.112309 9.908601 8.019852 5.635940 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956594 2.523745 0.000000 44 H 4.461801 5.952259 4.506306 0.000000 45 H 4.540426 7.163615 6.065947 1.773427 0.000000 46 H 3.524222 6.456881 6.094379 4.759436 4.398746 47 H 4.917326 6.927276 6.016222 4.914876 4.843465 48 H 3.562576 5.190080 4.588592 4.421612 4.744382 46 47 48 46 H 0.000000 47 H 1.776226 0.000000 48 H 1.773991 1.773489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737831 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9605345120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9061370276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000123 -0.000012 0.000027 Rot= 1.000000 0.000001 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 822. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 822. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3335 927. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 4 cycles NFock= 4 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 0.000000326 -0.000002841 -0.000002135 2 9 -0.000001573 -0.000001474 0.000000212 3 9 0.000000596 0.000003254 0.000002516 4 8 0.000000095 0.000000684 0.000002455 5 7 -0.000001079 -0.000001925 0.000001860 6 7 -0.000002874 -0.000001593 -0.000001066 7 7 -0.000002115 -0.000001857 -0.000001018 8 7 0.000002542 -0.000001939 -0.000000088 9 7 0.000001005 0.000001104 0.000002089 10 6 -0.000004810 0.000007528 0.000004982 11 6 -0.000001766 0.000005185 0.000001885 12 6 -0.000000754 0.000002479 0.000001307 13 6 0.000000863 -0.000002135 0.000000672 14 6 0.000000615 -0.000000235 -0.000001764 15 6 0.000002033 -0.000002524 -0.000002476 16 6 -0.000002052 -0.000001190 -0.000001196 17 6 0.000000422 -0.000003573 -0.000000722 18 6 -0.000001184 -0.000000691 -0.000001502 19 6 -0.000001858 0.000002378 -0.000000927 20 6 -0.000000232 -0.000000658 -0.000000987 21 6 -0.000000501 -0.000001524 0.000000742 22 6 -0.000002032 -0.000000022 0.000000311 23 6 0.000001564 -0.000000250 0.000000328 24 6 0.000000998 0.000000767 0.000000579 25 6 0.000001055 0.000000256 -0.000000233 26 6 0.000000666 0.000001092 -0.000000575 27 6 0.000000197 0.000001605 0.000000840 28 6 0.000004403 0.000001249 -0.000001912 29 6 0.000000072 0.000001039 0.000001667 30 6 -0.000000080 0.000000208 -0.000000306 31 6 0.000002211 -0.000001040 -0.000001642 32 1 -0.000003320 0.000002597 0.000002800 33 1 -0.000002360 0.000000401 0.000001072 34 1 0.000000834 0.000001406 -0.000001152 35 1 0.000000653 -0.000002180 -0.000001406 36 1 -0.000001077 -0.000003205 -0.000002155 37 1 -0.000001308 -0.000002061 -0.000001264 38 1 -0.000001321 -0.000000904 -0.000000438 39 1 0.000001325 0.000001918 0.000000803 40 1 0.000001301 0.000000666 0.000000170 41 1 0.000001571 0.000001981 0.000001075 42 1 0.000001738 0.000001376 0.000000296 43 1 0.000000383 -0.000000653 -0.000000374 44 1 -0.000001699 -0.000001521 0.000000439 45 1 -0.000001936 -0.000000948 -0.000000468 46 1 0.000002833 -0.000000231 -0.000000784 47 1 0.000002985 -0.000001379 -0.000001613 48 1 0.000002643 -0.000000620 -0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007528 RMS 0.000001833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002934 RMS 0.000000572 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= -2.76D-10 DEPred=-5.16D-10 R= 5.36D-01 Trust test= 5.36D-01 RLast= 3.34D-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 --- 0.00215 0.00313 0.00332 0.00446 0.00823 Eigenvalues --- 0.00962 0.01149 0.01382 0.01626 0.01652 Eigenvalues --- 0.01804 0.01886 0.02046 0.02064 0.02124 Eigenvalues --- 0.02132 0.02144 0.02168 0.02170 0.02179 Eigenvalues --- 0.02190 0.02201 0.02204 0.02217 0.02221 Eigenvalues --- 0.02227 0.02242 0.02244 0.02269 0.02346 Eigenvalues --- 0.02450 0.02481 0.02532 0.03185 0.04506 Eigenvalues --- 0.04697 0.04877 0.05032 0.05286 0.05551 Eigenvalues --- 0.05615 0.05647 0.05973 0.06402 0.06689 Eigenvalues --- 0.07162 0.08404 0.08481 0.09456 0.12430 Eigenvalues --- 0.14938 0.15671 0.15888 0.15991 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16019 Eigenvalues --- 0.16033 0.16098 0.16208 0.16742 0.17355 Eigenvalues --- 0.19090 0.19627 0.20523 0.22031 0.22406 Eigenvalues --- 0.22706 0.23015 0.23465 0.23523 0.23838 Eigenvalues --- 0.24121 0.24652 0.24829 0.24964 0.25012 Eigenvalues --- 0.25038 0.25185 0.25667 0.25862 0.26333 Eigenvalues --- 0.27719 0.28691 0.29474 0.30171 0.30526 Eigenvalues --- 0.31393 0.33231 0.34439 0.34491 0.34544 Eigenvalues --- 0.34615 0.34756 0.34827 0.34990 0.35293 Eigenvalues --- 0.35361 0.35392 0.35406 0.35434 0.35457 Eigenvalues --- 0.35667 0.35893 0.35914 0.36459 0.36699 Eigenvalues --- 0.40322 0.41136 0.41669 0.42123 0.42351 Eigenvalues --- 0.43223 0.43595 0.45320 0.45525 0.46432 Eigenvalues --- 0.46654 0.46788 0.46951 0.47159 0.47358 Eigenvalues --- 0.47734 0.47855 0.49083 0.49950 0.52369 Eigenvalues --- 0.53289 0.54160 0.55017 0.56220 0.59813 Eigenvalues --- 0.64479 0.67568 1.26683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.46726570D-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: 0.97423 0.02577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 -0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 0.00000 -0.00000 0.00000 0.00000 2.56245 R4 2.54331 -0.00000 -0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 -0.00000 -0.00000 -0.00000 2.65425 R6 1.84896 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54943 -0.00000 -0.00000 -0.00000 -0.00000 2.54943 R8 2.54173 0.00000 -0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 -0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 -0.00000 -0.00000 -0.00000 2.49754 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60051 0.00000 -0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 -0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 -0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 -0.00000 0.00000 0.00000 2.93714 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 -0.00000 0.00000 0.00000 2.87280 R23 2.89692 0.00000 -0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 -0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 -0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 -0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 -0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.819521D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995854 7.981721 6.703371 2 9 0 -2.019125 10.795465 2.824698 3 9 0 2.458149 9.483348 0.049560 4 8 0 1.048858 8.394386 4.501531 5 7 0 1.084596 11.154942 5.098711 6 7 0 2.103618 10.869117 5.935349 7 7 0 2.711607 12.476474 4.463065 8 7 0 -0.528926 7.361608 6.475427 9 7 0 3.815436 4.270346 11.915535 10 6 0 3.051749 11.688509 5.515688 11 6 0 1.465330 12.105505 4.226602 12 6 0 -0.144993 10.402892 5.142854 13 6 0 -0.085086 9.167208 4.201977 14 6 0 -1.387790 8.320200 4.370321 15 6 0 -1.375316 7.097885 3.445205 16 6 0 -1.519088 7.872595 5.797881 17 6 0 -2.201540 7.295839 8.059989 18 6 0 -0.887856 7.036254 7.763470 19 6 0 3.017119 4.742011 11.213140 20 6 0 0.112473 6.452942 8.663848 21 6 0 -0.089547 6.420102 10.051930 22 6 0 0.857738 5.856863 10.892162 23 6 0 2.035651 5.320751 10.350528 24 6 0 2.253375 5.355739 8.965933 25 6 0 1.296594 5.918251 8.134723 26 6 0 0.059705 9.645609 2.766276 27 6 0 1.200316 9.326774 2.029650 28 6 0 1.345801 9.805301 0.735389 29 6 0 0.387875 10.604205 0.126948 30 6 0 -0.755457 10.928775 0.851351 31 6 0 -0.898588 10.448946 2.144235 32 1 0 4.022059 11.722473 5.992357 33 1 0 0.810915 12.491691 3.458194 34 1 0 0.855571 7.946872 5.349873 35 1 0 -2.243422 8.954074 4.123295 36 1 0 -2.739603 7.103063 8.977567 37 1 0 -0.985832 6.854460 10.483518 38 1 0 0.697936 5.836720 11.965263 39 1 0 3.166162 4.940302 8.551259 40 1 0 1.456514 5.940768 7.062116 41 1 0 1.970616 8.710548 2.476576 42 1 0 0.536291 10.961505 -0.886355 43 1 0 -1.537062 11.549953 0.426746 44 1 0 -0.973308 11.057935 4.870499 45 1 0 -0.280337 10.077087 6.175399 46 1 0 -0.495816 6.482833 3.648756 47 1 0 -2.271332 6.491207 3.599232 48 1 0 -1.345530 7.410963 2.398314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890323 0.000000 3 F 8.733512 5.428538 0.000000 4 O 4.623644 4.241399 4.794996 0.000000 5 N 5.412424 3.864381 5.493160 2.824637 0.000000 6 N 5.910290 5.165132 6.057109 3.048385 1.349098 7 N 7.602426 5.281086 5.338733 4.407909 2.190356 8 N 2.553866 5.228756 7.397038 2.729890 4.346054 9 N 9.345300 12.619928 13.031462 8.923515 10.065994 10 C 7.191966 5.809709 5.923990 3.986394 2.080446 11 C 6.560651 3.977809 5.030813 3.744521 1.345029 12 C 4.052739 3.006714 5.793406 2.422947 1.442018 13 C 4.016829 2.878998 4.879607 1.404569 2.474546 14 C 2.853692 2.985711 5.900266 2.441305 3.831319 15 C 3.744723 3.804158 5.649451 2.945056 5.024436 16 C 1.735700 4.199170 7.173294 2.923549 4.247565 17 C 1.715162 6.299915 9.521811 4.943128 5.870309 18 C 2.541923 6.308955 8.757193 4.029346 5.287258 19 C 8.184716 11.505391 12.141592 7.890475 9.068990 20 C 3.980243 7.582671 9.428231 4.687314 5.980304 21 C 4.700864 8.666023 10.766692 6.000058 6.952100 22 C 6.075456 9.886865 11.544468 6.878642 7.853991 23 C 6.760070 10.151444 11.118258 6.680700 7.907203 24 C 6.290419 9.249845 9.827553 5.533093 7.067687 25 C 4.973106 7.935841 8.912294 4.403714 6.056834 26 C 5.254111 2.376366 3.627590 2.356924 2.961206 27 C 6.423447 3.626838 2.351046 2.646220 3.574175 28 C 7.602119 4.082691 1.345858 4.032701 4.574750 29 C 7.847062 3.620508 2.355493 4.945419 5.050461 30 C 6.924640 2.347067 3.613778 4.796091 4.634330 31 C 5.592088 1.355990 4.072803 3.683830 3.627724 32 H 7.984352 6.883990 6.540363 4.705173 3.122401 33 H 6.735168 3.359706 4.835524 4.234746 2.133799 34 H 4.082480 4.770206 5.746507 0.978424 3.226027 35 H 2.858044 2.264373 6.243414 3.360866 4.107428 36 H 2.451464 7.211846 10.601496 6.004570 6.788796 37 H 4.427236 8.675065 11.297767 6.503500 7.195621 38 H 6.777361 10.748093 12.584921 7.897601 8.693821 39 H 7.115853 9.693484 9.665373 5.728348 7.407750 40 H 4.910985 7.321466 7.920170 3.569737 5.583986 41 H 6.562226 4.515097 2.593321 2.247229 3.692653 42 H 8.885893 4.508839 2.598927 5.990170 6.013241 43 H 7.365892 2.559650 4.513849 5.766147 5.371813 44 H 4.112566 2.312558 6.123371 3.364489 2.072790 45 H 3.470352 3.842740 6.736300 2.720308 2.045500 46 H 4.222266 4.647401 5.539243 2.601398 5.140882 47 H 3.518841 4.380657 6.627298 3.931907 5.938107 48 H 4.645735 3.477124 4.927413 3.335226 5.216804 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418665 6.380636 0.000000 9 N 9.068447 11.139941 7.617359 0.000000 10 C 1.321541 1.358161 5.697755 9.827024 0.000000 11 C 2.203607 1.321643 5.615945 11.226415 2.086230 12 C 2.429335 3.594721 3.342539 9.958028 3.465686 13 C 3.269786 4.340611 2.936964 9.934400 4.233501 14 C 4.597415 5.838516 2.467391 10.020236 5.689189 15 C 5.703157 6.831413 3.157241 10.328861 6.705194 16 C 4.703408 6.393451 1.304070 8.880261 5.960989 17 C 5.984714 7.994739 2.304951 7.760338 7.305208 18 C 5.194400 7.310596 1.376132 6.856445 6.497422 19 C 8.138243 10.270286 6.471681 1.163244 8.984208 20 C 5.559854 7.790059 2.454843 5.389724 6.779485 21 C 6.445925 8.704109 3.724361 4.831497 7.628981 22 C 7.158554 9.412192 4.867714 3.508889 8.229717 23 C 7.091036 9.291044 5.075289 2.592341 8.059558 24 C 6.293187 8.437456 4.238789 3.509739 7.255726 25 C 5.477190 7.648112 2.858157 4.832670 6.575392 26 C 3.964540 4.233849 4.395560 11.256461 4.548080 27 C 4.295261 4.257478 5.159175 11.407762 4.599789 28 C 5.361490 4.784993 6.514160 12.717330 5.413685 29 C 6.062300 5.263747 7.187360 13.814367 6.108229 30 C 5.833087 5.240266 6.663800 13.698317 6.068612 31 C 4.854105 4.745667 5.331748 12.485008 5.339324 32 H 2.100448 2.150473 6.321548 9.521603 1.081605 33 H 3.231118 2.150030 6.100543 12.171453 3.146382 34 H 3.231087 4.974796 1.877828 8.086134 4.341721 35 H 5.084062 6.088930 3.317826 10.925478 6.120027 36 H 6.847996 8.886505 3.348827 7.721688 8.157860 37 H 6.807938 9.029062 4.065803 5.637418 8.021809 38 H 7.978774 10.218815 5.828274 3.489241 9.021135 39 H 6.566798 8.585676 4.881135 3.491239 7.400411 40 H 5.096761 7.144633 2.510969 5.648937 6.162202 41 H 4.079243 4.321736 4.904912 10.593050 4.390136 42 H 7.000049 5.970211 8.263763 14.812588 6.916807 43 H 6.637981 5.933085 7.425975 14.616230 6.853737 44 H 3.261446 3.969490 4.054146 10.892014 4.124921 45 H 2.523524 4.200104 2.743290 9.134700 3.759614 46 H 5.587938 6.846487 2.960306 9.582360 6.570366 47 H 6.615417 7.835772 3.473626 10.542384 7.682444 48 H 6.030429 6.810504 4.158381 11.272823 6.881242 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.322347 1.554269 0.000000 14 C 4.742307 2.545379 1.562945 0.000000 15 C 5.810001 3.913921 2.553330 1.532987 0.000000 16 C 5.412319 2.952897 2.505852 1.501838 2.481115 17 C 7.160564 4.732108 4.781804 3.914736 4.692341 18 C 6.613942 4.330558 4.227249 3.662228 4.346128 19 C 10.268437 8.882168 8.852256 8.889929 9.229542 20 C 7.312376 5.297716 5.226333 4.916485 5.464769 21 C 8.287092 6.321766 6.462860 6.129967 6.764718 22 C 9.156658 7.397729 7.523687 7.324264 7.872981 23 C 9.157544 7.596264 7.556284 7.515286 7.904200 24 C 8.285023 6.770661 6.533832 6.570066 6.832342 25 C 7.320108 5.580453 5.285002 5.210182 5.524691 26 C 3.187385 2.502699 1.520221 2.534741 3.001854 27 C 3.552207 3.558079 2.529175 3.631835 3.688580 28 C 4.182558 4.690983 3.804187 4.784430 4.698690 29 C 4.496885 5.048146 4.346783 5.135745 5.139451 30 C 4.208196 4.366488 3.844374 4.425794 4.667764 31 C 3.559290 3.092206 2.557136 3.118707 3.626211 32 H 3.130730 4.452783 5.157857 6.593401 7.550262 33 H 1.080671 2.848670 3.522531 4.802876 5.820045 34 H 4.350606 2.660079 1.921385 2.476200 3.053751 35 H 4.867960 2.746266 2.170261 1.093125 2.158437 36 H 8.079453 5.685587 5.840669 4.953337 5.698099 37 H 8.528228 6.466922 6.754102 6.299297 7.053283 38 H 9.988665 8.252619 8.483742 8.258394 8.858911 39 H 8.540235 7.240225 6.881395 7.045739 7.166029 40 H 6.785588 5.114582 4.578956 4.582306 4.737112 41 H 3.852744 3.801166 2.722400 3.875246 3.838514 42 H 5.321106 6.093238 5.431090 6.189605 6.110991 43 H 4.874618 5.049284 4.694473 5.099545 5.381279 44 H 2.731110 1.090580 2.193333 2.813745 4.227892 45 H 3.310535 1.091154 2.181833 2.751620 4.186715 46 H 5.982845 4.209782 2.771393 2.166147 1.092356 47 H 6.773226 4.712257 3.507700 2.172658 1.092990 48 H 5.769081 4.233843 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726756 6.610507 5.693207 0.000000 20 C 3.590428 2.535701 1.466831 4.226481 0.000000 21 C 4.717018 3.032369 2.500798 3.716957 1.403090 22 C 5.971949 4.410333 3.771840 2.451295 2.424069 23 C 6.314639 5.205893 4.264119 1.429098 2.797384 24 C 5.531961 4.942772 3.759971 2.451511 2.424576 25 C 4.148295 3.760356 2.481850 3.717580 1.402858 26 C 3.850558 6.217560 5.716516 10.204954 6.706509 27 C 4.869226 7.215422 6.517948 10.423882 7.311286 28 C 6.129582 8.516501 7.877231 11.756423 8.695969 29 C 6.577058 8.976831 8.524919 12.813349 9.496710 30 C 5.864429 8.200844 7.933892 12.644171 9.045524 31 C 4.513506 6.829049 6.574374 11.408195 7.713343 32 H 6.750089 7.912230 7.014611 8.774584 7.084468 33 H 5.677949 7.566260 7.154231 11.183205 8.003321 34 H 2.417692 4.136968 3.113554 7.022914 3.710317 35 H 2.120966 4.271891 4.332028 9.781650 5.694078 36 H 3.491739 1.081029 2.215279 6.611520 2.942009 37 H 4.824537 2.747045 2.727876 4.584583 2.163027 38 H 6.862695 5.078106 4.648514 2.672580 3.409081 39 H 6.175031 5.882357 4.631273 2.673415 3.409659 40 H 3.766226 4.026578 2.681056 4.593855 2.152746 41 H 4.889916 7.112158 6.239021 9.652565 6.843378 42 H 7.644930 10.048377 9.604960 13.828752 10.569444 43 H 6.509407 8.763870 8.638429 13.543815 9.826003 44 H 3.362187 5.082791 4.954846 9.800178 6.064188 45 H 2.556718 3.870147 3.483922 8.044568 4.413740 46 H 2.756314 4.798901 4.170233 8.520040 5.051936 47 H 2.703362 4.533283 4.421760 9.433928 5.597708 48 H 3.435155 5.727178 5.397664 10.191034 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402947 0.000000 24 C 2.793124 2.430902 1.402046 0.000000 25 C 2.418455 2.792818 2.411017 1.386636 0.000000 26 C 7.969124 9.001193 8.951516 7.851810 6.651564 27 C 8.629569 9.523747 9.272702 8.061642 6.992797 28 C 10.015874 10.908180 10.631932 9.400220 8.358332 29 C 10.781462 11.774883 11.625474 10.447686 9.322467 30 C 10.267533 11.364179 11.378689 10.293602 9.075448 31 C 8.911665 10.034846 10.111943 9.078061 7.825086 32 H 7.842230 8.272025 7.995093 7.246082 6.760687 33 H 9.008462 9.964287 10.021308 9.128948 8.081826 34 H 5.033251 5.923268 5.770238 4.663016 3.473498 35 H 6.797713 8.063961 8.383909 7.524649 6.151381 36 H 2.939981 4.261403 5.278703 5.289906 4.290111 37 H 1.085477 2.135636 3.391062 3.878362 3.406287 38 H 2.149723 1.085122 2.159415 3.412729 3.877896 39 H 3.878333 3.413024 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177800 8.955674 8.572868 7.310708 6.345538 42 H 11.860105 12.841112 12.662295 11.464753 10.363026 43 H 11.002492 12.152007 12.249435 11.209523 9.957839 44 H 7.009833 8.164821 8.485271 7.726519 6.497996 45 H 5.332676 6.430657 6.739304 6.041349 4.860202 46 H 6.416356 7.395328 7.257582 6.091039 4.863680 47 H 6.811942 7.961175 8.093211 7.110819 5.799056 48 H 7.819024 8.911514 8.890392 7.765931 6.489637 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409159 1.387539 0.000000 29 C 2.827128 2.431495 1.387830 0.000000 30 C 2.444983 2.789238 2.385566 1.391874 0.000000 31 C 1.396643 2.382814 2.726978 2.397611 1.386460 32 H 5.515543 5.422606 6.202711 6.990053 7.062901 33 H 3.023781 3.494148 3.862183 3.852111 3.419336 34 H 3.192817 3.612044 4.998754 5.878699 5.632393 35 H 2.761180 4.047417 5.008494 5.061368 4.101110 36 H 7.271919 8.291044 9.587811 10.018612 9.198277 37 H 8.272816 9.075212 10.448445 11.099829 10.460964 38 H 9.976790 10.542735 11.928094 12.766000 12.310988 39 H 8.078120 8.101671 9.384548 10.524623 10.513300 40 H 5.842189 6.070946 7.414469 8.425331 8.267203 41 H 2.147055 1.082977 2.149560 3.407603 3.872126 42 H 3.911576 3.408278 2.149923 1.084653 2.165480 43 H 3.413150 3.873637 3.383781 2.165571 1.084923 44 H 2.736701 3.973913 4.903722 4.955801 4.027120 45 H 3.453104 4.465707 5.684356 6.108038 5.412634 46 H 3.330244 3.685968 4.787280 5.492699 5.259209 47 H 4.009714 4.749355 5.680534 6.003740 5.435139 48 H 2.665281 3.207425 3.967548 4.284926 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375162 0.000000 33 H 2.970134 4.162346 0.000000 34 H 4.428720 4.969366 4.922989 0.000000 35 H 2.821330 7.100260 4.720813 3.481768 0.000000 36 H 7.828072 8.716106 8.491583 5.176626 5.218850 37 H 9.081387 8.303436 9.184871 5.562233 6.814863 38 H 10.966956 9.020393 10.801464 6.945572 8.936775 39 H 9.376423 7.299205 9.407974 4.962577 8.061069 40 H 7.075008 6.415179 7.504642 2.705063 5.604125 41 H 3.371174 5.063677 4.074987 3.175274 4.530906 42 H 3.392059 7.748957 4.614324 6.934009 6.070681 43 H 2.137670 7.868266 3.948359 6.553172 4.571871 44 H 2.794453 5.162739 2.689557 3.640509 2.568606 45 H 4.095217 4.609925 3.795306 2.551391 3.053849 46 H 4.260969 7.304621 6.152254 2.619819 3.063714 47 H 4.434540 8.526428 6.747292 3.867975 2.518161 48 H 3.081178 7.766420 5.620267 3.720719 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324953 0.000000 38 H 4.727222 2.463014 0.000000 39 H 6.303756 4.963535 4.307102 0.000000 40 H 4.756814 4.301846 4.962571 2.478179 0.000000 41 H 8.187372 8.734802 9.995688 7.248852 5.381744 42 H 11.086750 12.184362 13.836677 11.499550 9.446312 43 H 9.712748 11.112613 13.068038 11.481093 9.189809 44 H 5.968989 7.012513 8.966037 8.252796 6.073929 45 H 4.769167 5.426134 7.242945 6.626433 4.572969 46 H 5.815109 6.862375 8.426553 6.310627 3.969440 47 H 5.433244 7.012693 8.901426 7.516264 5.117753 48 H 6.732371 8.112312 9.908608 8.019867 5.635954 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956594 2.523747 0.000000 44 H 4.461813 5.952273 4.506311 0.000000 45 H 4.540431 7.163620 6.065946 1.773425 0.000000 46 H 3.524203 6.456855 6.094361 4.759433 4.398751 47 H 4.917312 6.927251 6.016206 4.914875 4.843474 48 H 3.562566 5.190053 4.588573 4.421612 4.744389 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773991 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9597913952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9053938844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000023 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2905. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2358 79. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000157 -0.000002965 -0.000002359 2 9 -0.000001070 -0.000001352 -0.000000444 3 9 0.000001263 0.000003068 0.000001983 4 8 0.000000181 0.000000858 0.000001376 5 7 -0.000001066 -0.000000697 0.000001103 6 7 -0.000003636 0.000001903 0.000001933 7 7 -0.000003552 0.000002774 0.000002714 8 7 0.000001377 -0.000001348 -0.000000351 9 7 0.000000470 0.000001564 0.000001575 10 6 -0.000002486 0.000002004 0.000000951 11 6 -0.000001195 0.000002087 0.000000664 12 6 -0.000001481 0.000000405 0.000000689 13 6 0.000000377 -0.000001015 0.000000182 14 6 0.000000436 -0.000001399 -0.000001188 15 6 0.000002585 -0.000001756 -0.000001901 16 6 0.000000105 -0.000000623 -0.000001021 17 6 -0.000000020 -0.000002928 -0.000001046 18 6 -0.000000333 -0.000001202 -0.000001734 19 6 -0.000000792 0.000001517 0.000000015 20 6 -0.000000010 -0.000000883 -0.000000655 21 6 -0.000000636 -0.000001392 0.000000010 22 6 -0.000001309 -0.000000326 0.000000055 23 6 0.000000642 0.000000314 0.000000234 24 6 0.000001024 0.000000848 0.000000550 25 6 0.000000824 0.000000332 -0.000000013 26 6 0.000000511 0.000000390 -0.000000078 27 6 0.000000610 0.000001628 0.000000718 28 6 0.000003219 0.000001481 -0.000000438 29 6 0.000000606 0.000001040 0.000001084 30 6 0.000000168 0.000000157 -0.000000436 31 6 0.000001278 -0.000000861 -0.000000716 32 1 -0.000003191 0.000002892 0.000002732 33 1 -0.000002357 0.000000498 0.000001098 34 1 0.000000157 0.000001114 -0.000000569 35 1 0.000000532 -0.000002094 -0.000001305 36 1 -0.000000971 -0.000003302 -0.000002065 37 1 -0.000001392 -0.000002096 -0.000001151 38 1 -0.000001332 -0.000000929 -0.000000371 39 1 0.000001321 0.000001876 0.000000848 40 1 0.000001285 0.000000633 0.000000205 41 1 0.000001575 0.000001948 0.000000944 42 1 0.000001569 0.000001387 0.000000437 43 1 0.000000345 -0.000000642 -0.000000486 44 1 -0.000001768 -0.000001185 0.000000101 45 1 -0.000001757 -0.000000917 -0.000000250 46 1 0.000002644 -0.000000326 -0.000000862 47 1 0.000002794 -0.000001684 -0.000001739 48 1 0.000002613 -0.000000794 -0.000001021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003636 RMS 0.000001467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001150 RMS 0.000000267 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= -2.79D-10 DEPred=-2.82D-10 R= 9.89D-01 Trust test= 9.89D-01 RLast= 1.09D-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 --- 0.00245 0.00312 0.00344 0.00471 0.00822 Eigenvalues --- 0.00930 0.01123 0.01389 0.01560 0.01647 Eigenvalues --- 0.01804 0.01887 0.02046 0.02063 0.02124 Eigenvalues --- 0.02132 0.02148 0.02168 0.02170 0.02178 Eigenvalues --- 0.02193 0.02202 0.02204 0.02217 0.02223 Eigenvalues --- 0.02230 0.02241 0.02243 0.02272 0.02346 Eigenvalues --- 0.02465 0.02479 0.02539 0.03194 0.04527 Eigenvalues --- 0.04805 0.04874 0.05160 0.05443 0.05572 Eigenvalues --- 0.05637 0.05841 0.06104 0.06702 0.06934 Eigenvalues --- 0.07483 0.08446 0.08489 0.09419 0.12413 Eigenvalues --- 0.15127 0.15672 0.15847 0.15931 0.15995 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16021 0.16051 0.16203 0.16696 0.17778 Eigenvalues --- 0.19144 0.19797 0.20656 0.22022 0.22196 Eigenvalues --- 0.22541 0.22959 0.23336 0.23519 0.23823 Eigenvalues --- 0.24133 0.24652 0.24945 0.24972 0.24998 Eigenvalues --- 0.25079 0.25222 0.25683 0.25833 0.26347 Eigenvalues --- 0.27109 0.28555 0.29457 0.30220 0.30431 Eigenvalues --- 0.31226 0.33250 0.34418 0.34487 0.34515 Eigenvalues --- 0.34631 0.34709 0.34830 0.34962 0.35293 Eigenvalues --- 0.35359 0.35388 0.35417 0.35436 0.35444 Eigenvalues --- 0.35669 0.35889 0.35915 0.36468 0.36752 Eigenvalues --- 0.39903 0.41043 0.41677 0.42279 0.42376 Eigenvalues --- 0.42955 0.43841 0.45347 0.45915 0.46318 Eigenvalues --- 0.46507 0.46828 0.47035 0.47134 0.47352 Eigenvalues --- 0.47731 0.47870 0.48957 0.49822 0.52360 Eigenvalues --- 0.52913 0.54049 0.54596 0.56095 0.59479 Eigenvalues --- 0.64050 0.67408 1.26253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.11594109D-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= 2.45156419D-03 Quartic linear search produced a step of -0.04392. 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 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 -0.00000 0.00000 0.00000 3.24119 R3 2.56245 0.00000 -0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54943 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 -0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 -0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46433 0.00000 -0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 -0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 -0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 -0.00000 0.00000 0.00000 2.93714 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 -0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 -0.00000 0.00000 0.00000 2.89693 R24 2.83806 -0.00000 -0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 -0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 -0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 -0.00000 0.00000 0.00000 2.65102 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 -0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 -0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 0.00000 -0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 -0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 -0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 -0.00000 -0.00001 -0.00001 1.85156 A3 1.91561 0.00000 -0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 -0.00000 0.00000 0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78607 A7 1.78440 -0.00000 -0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 -0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 -0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 -0.00000 -0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 -0.00000 0.00000 0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 -0.00000 0.00000 0.00000 1.90365 A17 1.86550 0.00000 -0.00000 0.00000 0.00000 1.86550 A18 1.93437 0.00000 -0.00000 0.00000 0.00000 1.93438 A19 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 -0.00000 0.00000 -0.00000 1.93023 A23 1.87305 0.00000 -0.00000 0.00000 0.00000 1.87305 A24 1.91083 0.00000 -0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 0.00000 -0.00000 0.00000 0.00000 1.93941 A28 1.91428 -0.00000 -0.00000 -0.00000 -0.00000 1.91428 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 0.00000 -0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 -0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 -0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 -0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 -0.00000 0.00000 0.00000 1.99044 A46 2.08366 0.00000 0.00000 0.00000 0.00000 2.08366 A47 2.20902 -0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 -0.00000 -0.00000 -0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08941 A50 2.07802 0.00000 -0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 -0.00000 0.00000 0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 -0.00000 0.00000 0.00000 2.07827 A54 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 -0.00000 0.00000 0.00000 2.10187 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 -0.00000 -0.00000 0.00000 0.00000 2.09388 A59 2.09683 0.00000 -0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 -0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 0.00000 -0.00000 0.00000 0.00000 2.09256 A62 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 -0.00000 -0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 0.00000 -0.00000 0.00000 0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 -0.00000 0.00000 0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 -0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 -0.00000 0.00000 0.00000 2.07087 A73 2.07690 0.00000 -0.00000 0.00000 0.00000 2.07690 A74 2.13542 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 -0.00000 0.00000 0.00000 2.06354 A76 2.09989 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0.00001 3.06075 D10 -0.01048 -0.00000 -0.00000 0.00000 0.00000 -0.01047 D11 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D12 -3.05312 -0.00000 -0.00000 -0.00001 -0.00001 -3.05313 D13 0.09611 -0.00000 0.00000 -0.00001 -0.00001 0.09610 D14 -1.55946 -0.00000 0.00000 -0.00002 -0.00002 -1.55948 D15 2.58412 -0.00000 0.00000 -0.00003 -0.00002 2.58409 D16 0.53489 -0.00000 0.00000 -0.00003 -0.00002 0.53487 D17 1.47349 0.00000 0.00000 -0.00001 -0.00001 1.47348 D18 -0.66612 -0.00000 0.00000 -0.00001 -0.00001 -0.66613 D19 -2.71535 -0.00000 0.00000 -0.00001 -0.00001 -2.71536 D20 -0.00457 0.00000 0.00000 0.00001 0.00001 -0.00456 D21 3.12922 0.00000 -0.00000 0.00000 0.00000 3.12922 D22 -0.00140 -0.00000 -0.00000 -0.00001 -0.00001 -0.00141 D23 -3.13505 -0.00000 -0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D26 -0.00869 0.00000 -0.00000 -0.00000 -0.00000 -0.00869 D27 3.13419 0.00000 0.00000 0.00001 0.00001 3.13420 D28 0.01489 -0.00000 -0.00000 0.00000 0.00000 0.01489 D29 -3.13816 -0.00000 -0.00000 0.00000 0.00000 -3.13816 D30 0.93811 0.00000 -0.00000 -0.00001 -0.00001 0.93810 D31 3.06084 -0.00000 -0.00000 -0.00001 -0.00001 3.06083 D32 -1.10926 -0.00000 -0.00000 -0.00001 -0.00001 -1.10928 D33 3.05993 0.00000 -0.00000 -0.00000 -0.00000 3.05992 D34 -1.10053 -0.00000 -0.00000 -0.00001 -0.00001 -1.10053 D35 1.01255 -0.00000 -0.00000 -0.00001 -0.00001 1.01254 D36 -1.12490 0.00000 -0.00000 -0.00001 -0.00001 -1.12491 D37 0.99783 -0.00000 -0.00000 -0.00001 -0.00001 0.99782 D38 3.11091 -0.00000 -0.00000 -0.00001 -0.00001 3.11090 D39 -1.03830 -0.00000 0.00000 -0.00000 -0.00000 -1.03830 D40 1.08109 -0.00000 0.00000 0.00000 0.00000 1.08110 D41 -3.13605 -0.00000 -0.00000 -0.00000 -0.00000 -3.13605 D42 3.13007 0.00000 0.00000 0.00000 0.00000 3.13007 D43 -1.03373 0.00000 0.00000 0.00001 0.00001 -1.03372 D44 1.03231 0.00000 0.00000 0.00000 0.00000 1.03231 D45 1.03411 0.00000 0.00000 0.00000 0.00000 1.03411 D46 -3.12969 0.00000 0.00000 0.00001 0.00001 -3.12968 D47 -1.06365 0.00000 -0.00000 0.00000 0.00000 -1.06364 D48 -0.03552 0.00000 -0.00000 0.00001 0.00001 -0.03551 D49 -3.13756 0.00000 -0.00000 0.00001 0.00001 -3.13755 D50 2.03961 -0.00000 -0.00000 0.00001 0.00001 2.03962 D51 -1.06243 -0.00000 -0.00000 0.00000 0.00000 -1.06242 D52 -2.14234 0.00000 -0.00000 0.00001 0.00001 -2.14232 D53 1.03882 0.00000 -0.00000 0.00000 0.00000 1.03882 D54 1.00534 -0.00000 0.00000 -0.00000 -0.00000 1.00534 D55 3.10212 -0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.08617 -0.00000 0.00000 -0.00001 -0.00000 -1.08618 D57 -1.11409 0.00000 0.00000 -0.00001 -0.00000 -1.11410 D58 0.98269 0.00000 0.00000 -0.00001 -0.00001 0.98268 D59 3.07758 0.00000 0.00000 -0.00001 -0.00001 3.07758 D60 3.09145 0.00000 0.00000 -0.00000 -0.00000 3.09144 D61 -1.09496 0.00000 0.00000 -0.00000 -0.00000 -1.09497 D62 0.99994 -0.00000 0.00000 -0.00001 -0.00001 0.99993 D63 2.33861 -0.00000 -0.00000 0.00000 0.00000 2.33862 D64 -0.80439 -0.00000 -0.00000 -0.00000 -0.00000 -0.80440 D65 -1.81011 0.00000 -0.00000 0.00001 0.00001 -1.81010 D66 1.33007 -0.00000 -0.00000 -0.00000 -0.00000 1.33007 D67 0.27609 0.00000 0.00000 0.00001 0.00001 0.27610 D68 -2.86692 0.00000 -0.00000 -0.00000 -0.00000 -2.86692 D69 -0.01412 -0.00000 0.00000 -0.00000 -0.00000 -0.01412 D70 3.13990 -0.00000 0.00000 0.00000 0.00000 3.13990 D71 3.10040 -0.00000 -0.00000 -0.00000 -0.00000 3.10040 D72 -0.02877 -0.00000 -0.00000 0.00000 0.00000 -0.02877 D73 2.85486 0.00000 -0.00000 0.00001 0.00001 2.85487 D74 -0.28472 0.00000 -0.00000 0.00001 0.00001 -0.28471 D75 -0.29976 0.00000 -0.00000 0.00001 0.00001 -0.29975 D76 2.84385 0.00000 -0.00000 0.00001 0.00001 2.84386 D77 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D78 -0.02905 0.00000 0.00000 -0.00000 -0.00000 -0.02905 D79 -0.01103 -0.00000 0.00000 -0.00000 -0.00000 -0.01103 D80 3.11054 0.00000 0.00000 -0.00000 -0.00000 3.11054 D81 -3.13596 -0.00000 -0.00000 0.00000 0.00000 -3.13596 D82 -0.00289 -0.00000 -0.00000 -0.00000 -0.00000 -0.00289 D83 0.00761 -0.00000 -0.00000 0.00000 0.00000 0.00761 D84 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D85 0.00687 0.00000 -0.00000 0.00000 0.00000 0.00687 D86 3.13836 0.00000 -0.00000 0.00000 0.00000 3.13836 D87 -3.11492 -0.00000 -0.00000 -0.00000 -0.00000 -3.11492 D88 0.01657 0.00000 -0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 -0.00000 0.00000 0.00000 3.13872 D90 0.00080 0.00000 -0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 -0.00000 0.00000 0.00000 0.00717 D92 -3.13075 -0.00000 -0.00000 -0.00000 -0.00000 -3.13075 D93 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D94 0.00317 -0.00000 0.00000 -0.00000 -0.00000 0.00317 D95 -0.00417 -0.00000 0.00000 -0.00000 -0.00000 -0.00417 D96 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D97 -0.00010 0.00000 -0.00000 0.00000 0.00000 -0.00010 D98 -3.13311 0.00000 -0.00000 0.00000 0.00000 -3.13311 D99 3.13781 -0.00000 -0.00000 0.00000 0.00000 3.13781 D100 0.00480 0.00000 -0.00000 0.00000 0.00000 0.00480 D101 -3.10319 -0.00000 0.00000 -0.00001 -0.00001 -3.10320 D102 0.03181 -0.00000 0.00000 -0.00001 -0.00001 0.03181 D103 0.00085 -0.00000 -0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 -0.00000 0.00000 0.00000 3.13586 D105 -0.02827 0.00000 -0.00000 0.00001 0.00001 -0.02826 D106 3.10190 0.00000 -0.00000 0.00001 0.00001 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 -0.00000 -0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 -0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 -0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 -0.00000 -0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 0.00000 -0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 -0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 -0.00000 0.00000 0.00000 -0.00971 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 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.274875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981720 6.703364 2 9 0 -2.019122 10.795475 2.824711 3 9 0 2.458117 9.483337 0.049526 4 8 0 1.048863 8.394392 4.501527 5 7 0 1.084606 11.154935 5.098716 6 7 0 2.103611 10.869116 5.935375 7 7 0 2.711630 12.476462 4.463090 8 7 0 -0.528918 7.361613 6.475426 9 7 0 3.815426 4.270349 11.915547 10 6 0 3.051753 11.688499 5.515721 11 6 0 1.465357 12.105493 4.226607 12 6 0 -0.144987 10.402893 5.142850 13 6 0 -0.085081 9.167210 4.201971 14 6 0 -1.387783 8.320201 4.370316 15 6 0 -1.375309 7.097882 3.445203 16 6 0 -1.519080 7.872600 5.797879 17 6 0 -2.201537 7.295837 8.059984 18 6 0 -0.887852 7.036257 7.763467 19 6 0 3.017112 4.742015 11.213149 20 6 0 0.112475 6.452946 8.663849 21 6 0 -0.089555 6.420094 10.051929 22 6 0 0.857728 5.856855 10.892164 23 6 0 2.035648 5.320756 10.350534 24 6 0 2.253384 5.355756 8.965941 25 6 0 1.296605 5.918268 8.134728 26 6 0 0.059704 9.645613 2.766268 27 6 0 1.200305 9.326772 2.029631 28 6 0 1.345779 9.805296 0.735367 29 6 0 0.387848 10.604203 0.126935 30 6 0 -0.755475 10.928778 0.851349 31 6 0 -0.898593 10.448952 2.144235 32 1 0 4.022055 11.722463 5.992407 33 1 0 0.810955 12.491674 3.458186 34 1 0 0.855572 7.946883 5.349869 35 1 0 -2.243415 8.954072 4.123289 36 1 0 -2.739604 7.103059 8.977560 37 1 0 -0.985846 6.854442 10.483513 38 1 0 0.697917 5.836702 11.965263 39 1 0 3.166177 4.940330 8.551270 40 1 0 1.456533 5.940794 7.062123 41 1 0 1.970607 8.710544 2.476550 42 1 0 0.536256 10.961500 -0.886370 43 1 0 -1.537081 11.549959 0.426752 44 1 0 -0.973299 11.057940 4.870496 45 1 0 -0.280337 10.077083 6.175394 46 1 0 -0.495805 6.482834 3.648751 47 1 0 -2.271323 6.491203 3.599236 48 1 0 -1.345529 7.410958 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733507 5.428538 0.000000 4 O 4.623643 4.241397 4.795008 0.000000 5 N 5.412420 3.864381 5.493186 2.824625 0.000000 6 N 5.910275 5.165132 6.057167 3.048389 1.349097 7 N 7.602423 5.281100 5.338784 4.407898 2.190356 8 N 2.553866 5.228751 7.397045 2.729891 4.346042 9 N 9.345297 12.619926 13.031500 8.923525 10.065987 10 C 7.191953 5.809716 5.924055 3.986390 2.080445 11 C 6.560654 3.977820 5.030833 3.744505 1.345030 12 C 4.052739 3.006705 5.793417 2.422943 1.442018 13 C 4.016829 2.878994 4.879610 1.404568 2.474544 14 C 2.853692 2.985711 5.900259 2.441304 3.831317 15 C 3.744721 3.804169 5.649439 2.945058 5.024437 16 C 1.735700 4.199163 7.173293 2.923547 4.247556 17 C 1.715162 6.299907 9.521815 4.943131 5.870305 18 C 2.541922 6.308947 8.757202 4.029349 5.287249 19 C 8.184714 11.505387 12.141626 7.890484 9.068981 20 C 3.980242 7.582665 9.428248 4.687319 5.980293 21 C 4.700862 8.666019 10.766715 6.000068 6.952100 22 C 6.075454 9.886861 11.544496 6.878653 7.853990 23 C 6.760069 10.151440 11.118287 6.680709 7.907194 24 C 6.290419 9.249841 9.827578 5.533098 7.067668 25 C 4.973106 7.935835 8.912312 4.403716 6.056813 26 C 5.254109 2.376366 3.627590 2.356928 2.961214 27 C 6.423446 3.626838 2.351046 2.646231 3.574192 28 C 7.602115 4.082692 1.345856 4.032712 4.574774 29 C 7.847053 3.620509 2.355493 4.945427 5.050483 30 C 6.924630 2.347068 3.613778 4.796097 4.634347 31 C 5.592081 1.355991 4.072802 3.683833 3.627733 32 H 7.984333 6.883998 6.540445 4.705173 3.122399 33 H 6.735178 3.359720 4.835514 4.234723 2.133799 34 H 4.082475 4.770196 5.746519 0.978423 3.226008 35 H 2.858043 2.264372 6.243402 3.360863 4.107430 36 H 2.451463 7.211837 10.601500 6.004573 6.788793 37 H 4.427233 8.675060 11.297790 6.503511 7.195627 38 H 6.777358 10.748090 12.584953 7.897614 8.693825 39 H 7.115853 9.693479 9.665398 5.728349 7.407724 40 H 4.910986 7.321460 7.920183 3.569733 5.583956 41 H 6.562227 4.515096 2.593322 2.247242 3.692668 42 H 8.885883 4.508840 2.598926 5.990178 6.013265 43 H 7.365880 2.559651 4.513849 5.766151 5.371828 44 H 4.112571 2.312547 6.123377 3.364486 2.072791 45 H 3.470346 3.842725 6.736313 2.720304 2.045499 46 H 4.222266 4.647409 5.539232 2.601399 5.140877 47 H 3.518834 4.380669 6.627285 3.931907 5.938105 48 H 4.645730 3.477140 4.927399 3.335232 5.216810 6 7 8 9 10 6 N 0.000000 7 N 2.262934 0.000000 8 N 4.418647 6.380621 0.000000 9 N 9.068434 11.139918 7.617359 0.000000 10 C 1.321541 1.358161 5.697735 9.827000 0.000000 11 C 2.203607 1.321642 5.615934 11.226402 2.086229 12 C 2.429332 3.594721 3.342536 9.958032 3.465684 13 C 3.269793 4.340613 2.936966 9.934408 4.233505 14 C 4.597413 5.838518 2.467392 10.020239 5.689189 15 C 5.703161 6.831418 3.157243 10.328863 6.705199 16 C 4.703393 6.393443 1.304070 8.880261 5.960975 17 C 5.984696 7.994731 2.304952 7.760334 7.305191 18 C 5.194380 7.310580 1.376133 6.856445 6.497400 19 C 8.138228 10.270262 6.471680 1.163244 8.984182 20 C 5.559834 7.790040 2.454843 5.389723 6.779460 21 C 6.445913 8.704100 3.724362 4.831496 7.628964 22 C 7.158543 9.412180 4.867715 3.508888 8.229700 23 C 7.091019 9.291021 5.075289 2.592341 8.059531 24 C 6.293163 8.437422 4.238788 3.509739 7.255690 25 C 5.477162 7.648079 2.858157 4.832670 6.575356 26 C 3.964562 4.233866 4.395564 11.256474 4.548103 27 C 4.295303 4.257508 5.159182 11.407788 4.599831 28 C 5.361540 4.785039 6.514166 12.717360 5.413741 29 C 6.062342 5.263796 7.187363 13.814390 6.108281 30 C 5.833117 5.240306 6.663800 13.698332 6.068651 31 C 4.854123 4.745692 5.331748 12.485017 5.339347 32 H 2.100447 2.150474 6.321524 9.521570 1.081604 33 H 3.231118 2.150030 6.100535 12.171442 3.146382 34 H 3.231077 4.974777 1.877827 8.086146 4.341706 35 H 5.084063 6.088938 3.317827 10.925480 6.120030 36 H 6.847979 8.886498 3.348829 7.721686 8.157844 37 H 6.807931 9.029060 4.065805 5.637417 8.021800 38 H 7.978767 10.218808 5.828275 3.489240 9.021124 39 H 6.566769 8.585634 4.881134 3.491240 7.400368 40 H 5.096728 7.144592 2.510967 5.648937 6.162159 41 H 4.079288 4.321758 4.904921 10.593081 4.390177 42 H 7.000096 5.970266 8.263765 14.812614 6.916865 43 H 6.638005 5.933125 7.425974 14.616240 6.853772 44 H 3.261441 3.969494 4.054147 10.892016 4.124919 45 H 2.523516 4.200103 2.743281 9.134703 3.759608 46 H 5.587940 6.846485 2.960311 9.582365 6.570365 47 H 6.615415 7.835776 3.473623 10.542378 7.682444 48 H 6.030443 6.810519 4.158384 11.272829 6.881257 11 12 13 14 15 11 C 0.000000 12 C 2.516258 0.000000 13 C 3.322344 1.554270 0.000000 14 C 4.742309 2.545380 1.562945 0.000000 15 C 5.810003 3.913924 2.553332 1.532988 0.000000 16 C 5.412314 2.952893 2.505851 1.501839 2.481117 17 C 7.160564 4.732110 4.781807 3.914737 4.692339 18 C 6.613934 4.330557 4.227252 3.662229 4.346127 19 C 10.268423 8.882170 8.852263 8.889931 9.229543 20 C 7.312366 5.297717 5.226338 4.916486 5.464770 21 C 8.287092 6.321774 6.462869 6.129970 6.764717 22 C 9.156655 7.397736 7.523697 7.324267 7.872981 23 C 9.157530 7.596266 7.556290 7.515288 7.904202 24 C 8.284999 6.770657 6.533835 6.570067 6.832346 25 C 7.320084 5.580446 5.285003 5.210183 5.524695 26 C 3.187391 2.502701 1.520222 2.534739 3.001856 27 C 3.552218 3.558088 2.529178 3.631831 3.688574 28 C 4.182579 4.690994 3.804190 4.784425 4.698682 29 C 4.496911 5.048152 4.346784 5.135739 5.139446 30 C 4.208220 4.366490 3.844375 4.425790 4.667765 31 C 3.559306 3.092205 2.557135 3.118706 3.626216 32 H 3.130729 4.452780 5.157862 6.593399 7.550267 33 H 1.080671 2.848671 3.522522 4.802876 5.820044 34 H 4.350585 2.660068 1.921379 2.476193 3.053750 35 H 4.867969 2.746268 2.170259 1.093125 2.158437 36 H 8.079455 5.685591 5.840672 4.953337 5.698096 37 H 8.528236 6.466934 6.754113 6.299300 7.053280 38 H 9.988669 8.252630 8.483753 8.258398 8.858909 39 H 8.540203 7.240217 6.881395 7.045740 7.166034 40 H 6.785554 5.114568 4.578952 4.582306 4.737119 41 H 3.852747 3.801177 2.722403 3.875242 3.838505 42 H 5.321135 6.093244 5.431091 6.189599 6.110985 43 H 4.874644 5.049284 4.694473 5.099542 5.381283 44 H 2.731117 1.090579 2.193335 2.813751 4.227900 45 H 3.310538 1.091154 2.181832 2.751613 4.186711 46 H 5.982839 4.209782 2.771393 2.166147 1.092356 47 H 6.773229 4.712258 3.507700 2.172658 1.092990 48 H 5.769090 4.233849 2.815376 2.171938 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432185 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726756 6.610504 5.693206 0.000000 20 C 3.590428 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500798 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797384 24 C 5.531962 4.942771 3.759971 2.451511 2.424577 25 C 4.148296 3.760356 2.481851 3.717579 1.402858 26 C 3.850558 6.217562 5.716520 10.204966 6.706516 27 C 4.869227 7.215427 6.517955 10.423905 7.311299 28 C 6.129581 8.516505 7.877238 11.756449 8.695983 29 C 6.577053 8.976829 8.524921 12.813368 9.496718 30 C 5.864424 8.200840 7.933891 12.644182 9.045527 31 C 4.513503 6.829047 6.574373 11.408202 7.713344 32 H 6.750071 7.912205 7.014582 8.774549 7.084435 33 H 5.677946 7.566266 7.154228 11.183193 8.003314 34 H 2.417686 4.136967 3.113555 7.022926 3.710323 35 H 2.120965 4.271892 4.332028 9.781651 5.694079 36 H 3.491739 1.081030 2.215281 6.611518 2.942009 37 H 4.824537 2.747040 2.727876 4.584582 2.163028 38 H 6.862696 5.078102 4.648514 2.672580 3.409082 39 H 6.175031 5.882357 4.631273 2.673415 3.409659 40 H 3.766227 4.026580 2.681056 4.593854 2.152746 41 H 4.889918 7.112167 6.239032 9.652593 6.843396 42 H 7.644926 10.048375 9.604962 13.828774 10.569452 43 H 6.509401 8.763862 8.638426 13.543823 9.826003 44 H 3.362188 5.082796 4.954848 9.800180 6.064190 45 H 2.556707 3.870145 3.483917 8.044570 4.413738 46 H 2.756318 4.798903 4.170236 8.520044 5.051940 47 H 2.703360 4.533275 4.421753 9.433921 5.597701 48 H 3.435156 5.727176 5.397664 10.191039 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402046 0.000000 25 C 2.418456 2.792819 2.411017 1.386636 0.000000 26 C 7.969134 9.001205 8.951526 7.851817 6.651570 27 C 8.629588 9.523769 9.272723 8.061658 6.992809 28 C 10.015893 10.908203 10.631954 9.400239 8.358346 29 C 10.781474 11.774899 11.625490 10.447700 9.322476 30 C 10.267539 11.364188 11.378699 10.293609 9.075453 31 C 8.911670 10.034852 10.111948 9.078065 7.825087 32 H 7.842204 8.271997 7.995056 7.246037 6.760643 33 H 9.008466 9.964288 10.021297 9.128926 8.081805 34 H 5.033261 5.923280 5.770248 4.663023 3.473503 35 H 6.797716 8.063963 8.383910 7.524650 6.151381 36 H 2.939978 4.261400 5.278702 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878362 3.406288 38 H 2.149722 1.085122 2.159416 3.412729 3.877897 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177824 8.955702 8.572894 7.310729 6.345554 42 H 11.860118 12.841129 12.662313 11.464768 10.363036 43 H 11.002495 12.152011 12.249441 11.209528 9.957842 44 H 7.009841 8.164828 8.485273 7.726516 6.497992 45 H 5.332682 6.430664 6.739305 6.041342 4.860193 46 H 6.416359 7.395331 7.257587 6.091046 4.863687 47 H 6.811932 7.961165 8.093205 7.110817 5.799055 48 H 7.819026 8.911516 8.890397 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827128 2.431495 1.387830 0.000000 30 C 2.444984 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726978 2.397610 1.386460 32 H 5.515569 5.422657 6.202778 6.990116 7.062946 33 H 3.023771 3.494134 3.862177 3.852116 3.419348 34 H 3.192817 3.612052 4.998763 5.878703 5.632393 35 H 2.761176 4.047409 5.008484 5.061356 4.101100 36 H 7.271922 8.291050 9.587814 10.018609 9.198271 37 H 8.272827 9.075230 10.448463 11.099840 10.460969 38 H 9.976804 10.542759 11.928120 12.766018 12.310998 39 H 8.078125 8.101685 9.384567 10.524637 10.513308 40 H 5.842190 6.070954 7.414478 8.425337 8.267205 41 H 2.147055 1.082977 2.149561 3.407603 3.872127 42 H 3.911576 3.408278 2.149922 1.084654 2.165481 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736702 3.973917 4.903727 4.955802 4.027117 45 H 3.453104 4.465716 5.684366 6.108042 5.412632 46 H 3.330245 3.685963 4.787274 5.492696 5.259211 47 H 4.009716 4.749349 5.680527 6.003735 5.435141 48 H 2.665286 3.207419 3.967540 4.284922 3.887970 31 32 33 34 35 31 C 0.000000 32 H 6.375189 0.000000 33 H 2.970140 4.162346 0.000000 34 H 4.428717 4.969353 4.922965 0.000000 35 H 2.821324 7.100261 4.720823 3.481760 0.000000 36 H 7.828068 8.716080 8.491592 5.176627 5.218850 37 H 9.081391 8.303417 9.184885 5.562243 6.814864 38 H 10.966963 9.020370 10.801472 6.945585 8.936778 39 H 9.376426 7.299153 9.407942 4.962582 8.061069 40 H 7.075007 6.415130 7.504610 2.705062 5.604124 41 H 3.371173 5.063728 4.074966 3.175287 4.530899 42 H 3.392059 7.749028 4.614331 6.934014 6.070669 43 H 2.137670 7.868308 3.948378 6.553170 4.571862 44 H 2.794450 5.162734 2.689568 3.640501 2.568614 45 H 4.095212 4.609917 3.795311 2.551378 3.053844 46 H 4.260973 7.304621 6.152243 2.619821 3.063714 47 H 4.434545 8.526427 6.747295 3.867971 2.518161 48 H 3.081187 7.766438 5.620270 3.720721 2.482529 36 37 38 39 40 36 H 0.000000 37 H 2.324946 0.000000 38 H 4.727217 2.463014 0.000000 39 H 6.303758 4.963535 4.307103 0.000000 40 H 4.756818 4.301846 4.962572 2.478179 0.000000 41 H 8.187382 8.734826 9.995719 7.248871 5.381753 42 H 11.086746 12.184373 13.836696 11.499566 9.446319 43 H 9.712739 11.112614 13.068044 11.481099 9.189810 44 H 5.968994 7.012525 8.966047 8.252788 6.073919 45 H 4.769167 5.426145 7.242955 6.626423 4.572953 46 H 5.815110 6.862376 8.426555 6.310636 3.969451 47 H 5.433233 7.012679 8.901414 7.516266 5.117758 48 H 6.732367 8.112310 9.908609 8.019876 5.635963 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523747 0.000000 44 H 4.461819 5.952274 4.506306 0.000000 45 H 4.540443 7.163625 6.065942 1.773424 0.000000 46 H 3.524193 6.456850 6.094365 4.759439 4.398747 47 H 4.917303 6.927244 6.016210 4.914882 4.843465 48 H 3.562556 5.190047 4.588580 4.421622 4.744387 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328337 0.0737828 0.0661680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9590685009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9046710671 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000023 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2229. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2991 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2229. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3118 1520. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000224 -0.000002954 -0.000002258 2 9 -0.000000612 -0.000001469 -0.000001018 3 9 0.000001963 0.000002917 0.000001520 4 8 0.000000714 0.000000918 0.000000027 5 7 -0.000001729 0.000000698 0.000000837 6 7 -0.000002570 0.000001460 0.000001159 7 7 -0.000002885 0.000002255 0.000002246 8 7 0.000000655 -0.000000911 -0.000000446 9 7 0.000000076 0.000001800 0.000001201 10 6 -0.000002523 0.000002427 0.000002297 11 6 -0.000002239 0.000001177 0.000001197 12 6 -0.000001933 -0.000000148 0.000000233 13 6 0.000000089 0.000000219 -0.000000397 14 6 0.000000348 -0.000001642 -0.000001082 15 6 0.000002695 -0.000001022 -0.000001232 16 6 0.000000140 -0.000001426 -0.000001263 17 6 -0.000000308 -0.000002631 -0.000001635 18 6 0.000000081 -0.000001549 -0.000001251 19 6 0.000000059 0.000001061 0.000000758 20 6 0.000000126 -0.000000870 -0.000000473 21 6 -0.000000760 -0.000001259 -0.000000643 22 6 -0.000000700 -0.000000603 -0.000000185 23 6 -0.000000072 0.000000636 0.000000221 24 6 0.000000925 0.000000872 0.000000612 25 6 0.000000583 0.000000395 0.000000096 26 6 0.000000485 0.000000047 0.000000366 27 6 0.000000984 0.000001460 0.000000808 28 6 0.000002062 0.000001607 0.000000699 29 6 0.000001003 0.000001059 0.000000577 30 6 0.000000409 0.000000009 -0.000000214 31 6 0.000000344 -0.000000444 -0.000000207 32 1 -0.000003014 0.000003067 0.000002661 33 1 -0.000002354 0.000000635 0.000001057 34 1 0.000000688 0.000000173 0.000000377 35 1 0.000000309 -0.000001982 -0.000001313 36 1 -0.000000747 -0.000003296 -0.000002097 37 1 -0.000001372 -0.000002109 -0.000001092 38 1 -0.000001292 -0.000000949 -0.000000326 39 1 0.000001320 0.000001850 0.000000917 40 1 0.000001282 0.000000677 0.000000132 41 1 0.000001619 0.000001874 0.000000962 42 1 0.000001460 0.000001385 0.000000556 43 1 0.000000284 -0.000000650 -0.000000506 44 1 -0.000001825 -0.000000987 -0.000000061 45 1 -0.000001575 -0.000000709 -0.000000032 46 1 0.000002681 -0.000000411 -0.000000863 47 1 0.000002701 -0.000001873 -0.000001822 48 1 0.000002646 -0.000000784 -0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000722 RMS 0.000000129 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= -5.64D-11 DEPred=-5.27D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.92D-05 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 --- 0.00244 0.00316 0.00354 0.00451 0.00815 Eigenvalues --- 0.00927 0.01100 0.01389 0.01531 0.01650 Eigenvalues --- 0.01804 0.01887 0.02050 0.02064 0.02125 Eigenvalues --- 0.02132 0.02146 0.02167 0.02170 0.02180 Eigenvalues --- 0.02194 0.02202 0.02204 0.02217 0.02223 Eigenvalues --- 0.02230 0.02240 0.02244 0.02274 0.02346 Eigenvalues --- 0.02475 0.02484 0.02541 0.03219 0.04540 Eigenvalues --- 0.04798 0.04863 0.05170 0.05449 0.05577 Eigenvalues --- 0.05636 0.05765 0.06081 0.06698 0.06781 Eigenvalues --- 0.07496 0.08431 0.08462 0.09474 0.12434 Eigenvalues --- 0.15149 0.15561 0.15746 0.15910 0.15994 Eigenvalues --- 0.15999 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16027 0.16057 0.16160 0.16703 0.17901 Eigenvalues --- 0.19274 0.19661 0.20747 0.22012 0.22045 Eigenvalues --- 0.22511 0.22937 0.23307 0.23548 0.23897 Eigenvalues --- 0.24157 0.24672 0.24908 0.24965 0.24997 Eigenvalues --- 0.25086 0.25231 0.25712 0.25838 0.26472 Eigenvalues --- 0.27572 0.28602 0.29636 0.30266 0.30483 Eigenvalues --- 0.31905 0.33273 0.34418 0.34466 0.34529 Eigenvalues --- 0.34633 0.34756 0.34835 0.34978 0.35295 Eigenvalues --- 0.35359 0.35386 0.35425 0.35442 0.35444 Eigenvalues --- 0.35680 0.35888 0.35922 0.36467 0.36820 Eigenvalues --- 0.40355 0.41029 0.41683 0.42137 0.42299 Eigenvalues --- 0.42977 0.43902 0.45331 0.45594 0.46260 Eigenvalues --- 0.46573 0.46820 0.47014 0.47249 0.47367 Eigenvalues --- 0.47747 0.47865 0.49339 0.49973 0.52275 Eigenvalues --- 0.52464 0.53963 0.54273 0.56092 0.59390 Eigenvalues --- 0.63957 0.67345 1.26164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.56038685D-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= 2.44396427D-03 Quartic linear search produced a step of -0.01101. Iteration 1 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 -0.00000 0.00000 0.00000 3.24119 R3 2.56245 0.00000 -0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 -0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 -0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 -0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 -0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 -0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 -0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 -0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 -0.00000 0.00000 0.00000 2.89693 R24 2.83806 -0.00000 -0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 -0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 -0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 -0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 -0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 -0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 -0.00000 -0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 -0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 -0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 -0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 -0.00000 0.00000 0.00000 2.25208 A6 1.78607 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 -0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 0.00000 -0.00000 0.00000 0.00000 2.15079 A12 1.92761 0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 -0.00000 0.00000 0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 -0.00000 0.00000 0.00000 1.90365 A17 1.86550 -0.00000 -0.00000 -0.00000 -0.00000 1.86550 A18 1.93438 0.00000 -0.00000 0.00000 0.00000 1.93438 A19 1.91796 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 -0.00000 -0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 -0.00000 -0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 -0.00000 0.00000 0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 -0.00000 -0.00000 -0.00000 1.93941 A28 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 -0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 -0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 -0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 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2.09247 A58 2.09388 0.00000 -0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 -0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 0.00000 -0.00000 0.00000 0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A64 2.08232 -0.00000 -0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 0.00000 -0.00000 0.00000 0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 -0.00000 0.00000 0.00000 2.07087 A73 2.07690 0.00000 -0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 -0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 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3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 -0.00000 0.00000 0.00000 3.13095 D122 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 0.00000 -0.00000 0.00000 0.00000 -0.00971 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 0.000021 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.333182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981719 6.703365 2 9 0 -2.019124 10.795480 2.824705 3 9 0 2.458119 9.483325 0.049534 4 8 0 1.048859 8.394393 4.501524 5 7 0 1.084607 11.154934 5.098717 6 7 0 2.103609 10.869119 5.935380 7 7 0 2.711632 12.476458 4.463091 8 7 0 -0.528919 7.361616 6.475425 9 7 0 3.815431 4.270353 11.915544 10 6 0 3.051752 11.688502 5.515728 11 6 0 1.465361 12.105487 4.226604 12 6 0 -0.144989 10.402895 5.142854 13 6 0 -0.085086 9.167212 4.201973 14 6 0 -1.387788 8.320203 4.370317 15 6 0 -1.375314 7.097886 3.445201 16 6 0 -1.519083 7.872602 5.797879 17 6 0 -2.201537 7.295836 8.059983 18 6 0 -0.887852 7.036257 7.763466 19 6 0 3.017117 4.742018 11.213145 20 6 0 0.112477 6.452946 8.663847 21 6 0 -0.089555 6.420089 10.051927 22 6 0 0.857729 5.856851 10.892161 23 6 0 2.035652 5.320758 10.350530 24 6 0 2.253388 5.355763 8.965937 25 6 0 1.296608 5.918274 8.134725 26 6 0 0.059701 9.645614 2.766271 27 6 0 1.200303 9.326769 2.029636 28 6 0 1.345781 9.805289 0.735371 29 6 0 0.387853 10.604197 0.126936 30 6 0 -0.755471 10.928777 0.851347 31 6 0 -0.898593 10.448954 2.144234 32 1 0 4.022051 11.722469 5.992418 33 1 0 0.810962 12.491663 3.458178 34 1 0 0.855571 7.946882 5.349867 35 1 0 -2.243421 8.954075 4.123291 36 1 0 -2.739604 7.103055 8.977558 37 1 0 -0.985848 6.854433 10.483511 38 1 0 0.697917 5.836695 11.965260 39 1 0 3.166183 4.940341 8.551267 40 1 0 1.456537 5.940803 7.062121 41 1 0 1.970603 8.710539 2.476558 42 1 0 0.536263 10.961490 -0.886370 43 1 0 -1.537075 11.549958 0.426746 44 1 0 -0.973300 11.057944 4.870505 45 1 0 -0.280334 10.077083 6.175397 46 1 0 -0.495813 6.482836 3.648750 47 1 0 -2.271330 6.491209 3.599233 48 1 0 -1.345533 7.410964 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890322 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623643 4.241399 4.794998 0.000000 5 N 5.412423 3.864387 5.493183 2.824624 0.000000 6 N 5.910276 5.165138 6.057168 3.048394 1.349096 7 N 7.602425 5.281104 5.338783 4.407897 2.190356 8 N 2.553866 5.228756 7.397035 2.729889 4.346038 9 N 9.345298 12.619932 13.031484 8.923526 10.065982 10 C 7.191955 5.809723 5.924060 3.986395 2.080445 11 C 6.560657 3.977824 5.030826 3.744500 1.345030 12 C 4.052740 3.006713 5.793417 2.422944 1.442018 13 C 4.016828 2.878998 4.879607 1.404568 2.474544 14 C 2.853690 2.985715 5.900256 2.441304 3.831318 15 C 3.744720 3.804170 5.649432 2.945057 5.024436 16 C 1.735699 4.199169 7.173286 2.923547 4.247556 17 C 1.715163 6.299915 9.521807 4.943129 5.870305 18 C 2.541923 6.308954 8.757192 4.029348 5.287247 19 C 8.184715 11.505393 12.141610 7.890484 9.068976 20 C 3.980243 7.582671 9.428235 4.687318 5.980290 21 C 4.700863 8.666027 10.766704 6.000069 6.952101 22 C 6.075454 9.886869 11.544484 6.878654 7.853989 23 C 6.760070 10.151445 11.118272 6.680708 7.907189 24 C 6.290421 9.249845 9.827560 5.533096 7.067661 25 C 4.973108 7.935839 8.912296 4.403714 6.056806 26 C 5.254108 2.376367 3.627589 2.356925 2.961213 27 C 6.423442 3.626839 2.351045 2.646222 3.574189 28 C 7.602113 4.082693 1.345856 4.032704 4.574772 29 C 7.847053 3.620508 2.355493 4.945420 5.050483 30 C 6.924634 2.347068 3.613778 4.796092 4.634348 31 C 5.592085 1.355991 4.072803 3.683831 3.627735 32 H 7.984334 6.884005 6.540453 4.705181 3.122399 33 H 6.735180 3.359719 4.835502 4.234713 2.133798 34 H 4.082477 4.770202 5.746507 0.978423 3.226009 35 H 2.858042 2.264378 6.243403 3.360864 4.107433 36 H 2.451463 7.211844 10.601492 6.004572 6.788794 37 H 4.427233 8.675069 11.297781 6.503512 7.195631 38 H 6.777359 10.748098 12.584942 7.897616 8.693826 39 H 7.115855 9.693482 9.665378 5.728347 7.407714 40 H 4.910988 7.321462 7.920164 3.569728 5.583945 41 H 6.562220 4.515097 2.593322 2.247231 3.692664 42 H 8.885884 4.508840 2.598926 5.990171 6.013265 43 H 7.365887 2.559651 4.513849 5.766148 5.371831 44 H 4.112571 2.312560 6.123383 3.364487 2.072792 45 H 3.470350 3.842737 6.736310 2.720303 2.045499 46 H 4.222264 4.647411 5.539224 2.601400 5.140878 47 H 3.518833 4.380668 6.627278 3.931907 5.938105 48 H 4.645730 3.477137 4.927392 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418645 6.380617 0.000000 9 N 9.068429 11.139910 7.617360 0.000000 10 C 1.321541 1.358161 5.697733 9.826993 0.000000 11 C 2.203607 1.321642 5.615929 11.226395 2.086229 12 C 2.429332 3.594722 3.342533 9.958028 3.465685 13 C 3.269797 4.340613 2.936963 9.934407 4.233510 14 C 4.597417 5.838519 2.467392 10.020241 5.689193 15 C 5.703165 6.831418 3.157245 10.328866 6.705203 16 C 4.703395 6.393443 1.304071 8.880263 5.960976 17 C 5.984695 7.994730 2.304952 7.760335 7.305190 18 C 5.194378 7.310578 1.376132 6.856445 6.497399 19 C 8.138223 10.270254 6.471681 1.163244 8.984176 20 C 5.559831 7.790035 2.454844 5.389723 6.779457 21 C 6.445913 8.704099 3.724363 4.831495 7.628964 22 C 7.158541 9.412178 4.867716 3.508887 8.229697 23 C 7.091014 9.291014 5.075290 2.592341 8.059525 24 C 6.293155 8.437412 4.238789 3.509739 7.255682 25 C 5.477156 7.648070 2.858158 4.832670 6.575349 26 C 3.964566 4.233866 4.395560 11.256471 4.548107 27 C 4.295304 4.257507 5.159174 11.407779 4.599836 28 C 5.361541 4.785039 6.514158 12.717348 5.413746 29 C 6.062344 5.263797 7.187357 13.814382 6.108286 30 C 5.833120 5.240308 6.663799 13.698329 6.068656 31 C 4.854127 4.745693 5.331747 12.485016 5.339352 32 H 2.100447 2.150474 6.321524 9.521562 1.081604 33 H 3.231117 2.150031 6.100528 12.171434 3.146382 34 H 3.231083 4.974777 1.877826 8.086146 4.341710 35 H 5.084066 6.088941 3.317827 10.925481 6.120035 36 H 6.847978 8.886498 3.348828 7.721686 8.157843 37 H 6.807933 9.029064 4.065805 5.637416 8.021802 38 H 7.978767 10.218809 5.828276 3.489239 9.021123 39 H 6.566760 8.585620 4.881135 3.491242 7.400357 40 H 5.096718 7.144579 2.510968 5.648938 6.162149 41 H 4.079289 4.321757 4.904910 10.593069 4.390182 42 H 7.000098 5.970267 8.263760 14.812605 6.916870 43 H 6.638010 5.933127 7.425975 14.616239 6.853777 44 H 3.261439 3.969496 4.054143 10.892011 4.124919 45 H 2.523512 4.200101 2.743278 9.134697 3.759605 46 H 5.587946 6.846485 2.960311 9.582368 6.570371 47 H 6.615419 7.835776 3.473627 10.542385 7.682449 48 H 6.030446 6.810517 4.158384 11.272831 6.881260 11 12 13 14 15 11 C 0.000000 12 C 2.516259 0.000000 13 C 3.322341 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.810000 3.913925 2.553332 1.532988 0.000000 16 C 5.412313 2.952893 2.505849 1.501839 2.481118 17 C 7.160565 4.732109 4.781805 3.914735 4.692338 18 C 6.613932 4.330555 4.227249 3.662228 4.346128 19 C 10.268417 8.882166 8.852262 8.889932 9.229546 20 C 7.312362 5.297714 5.226336 4.916487 5.464771 21 C 8.287092 6.321773 6.462868 6.129970 6.764718 22 C 9.156654 7.397735 7.523696 7.324267 7.872982 23 C 9.157525 7.596263 7.556289 7.515289 7.904204 24 C 8.284989 6.770652 6.533833 6.570069 6.832350 25 C 7.320075 5.580441 5.285000 5.210184 5.524698 26 C 3.187387 2.502703 1.520221 2.534739 3.001855 27 C 3.552211 3.558087 2.529176 3.631828 3.688570 28 C 4.182573 4.690994 3.804188 4.784423 4.698677 29 C 4.496907 5.048155 4.346782 5.135738 5.139441 30 C 4.208219 4.366494 3.844375 4.425791 4.667763 31 C 3.559304 3.092210 2.557136 3.118707 3.626215 32 H 3.130729 4.452781 5.157868 6.593404 7.550274 33 H 1.080671 2.848671 3.522514 4.802871 5.820034 34 H 4.350582 2.660071 1.921380 2.476196 3.053750 35 H 4.867971 2.746271 2.170260 1.093125 2.158437 36 H 8.079457 5.685590 5.840670 4.953335 5.698095 37 H 8.528241 6.466935 6.754113 6.299300 7.053280 38 H 9.988670 8.252630 8.483753 8.258398 8.858910 39 H 8.540189 7.240210 6.881392 7.045741 7.166038 40 H 6.785540 5.114561 4.578948 4.582307 4.737123 41 H 3.852739 3.801174 2.722400 3.875238 3.838500 42 H 5.321133 6.093248 5.431090 6.189598 6.110980 43 H 4.874644 5.049290 4.694474 5.099544 5.381281 44 H 2.731121 1.090579 2.193336 2.813754 4.227903 45 H 3.310539 1.091154 2.181832 2.751617 4.186713 46 H 5.982836 4.209784 2.771394 2.166148 1.092356 47 H 6.773225 4.712259 3.507699 2.172657 1.092990 48 H 5.769084 4.233849 2.815374 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424070 23 C 6.314641 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760357 2.481851 3.717579 1.402858 26 C 3.850556 6.217559 5.716516 10.204962 6.706513 27 C 4.869221 7.215420 6.517947 10.423895 7.311291 28 C 6.129577 8.516499 7.877231 11.756438 8.695974 29 C 6.577051 8.976827 8.524916 12.813360 9.496712 30 C 5.864425 8.200841 7.933891 12.644179 9.045526 31 C 4.513504 6.829049 6.574373 11.408201 7.713345 32 H 6.750074 7.912203 7.014580 8.774541 7.084431 33 H 5.677943 7.566266 7.154224 11.183186 8.003310 34 H 2.417688 4.136968 3.113554 7.022924 3.710323 35 H 2.120965 4.271891 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824537 2.747039 2.727876 4.584582 2.163028 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882359 4.631274 2.673415 3.409659 40 H 3.766228 4.026581 2.681057 4.593854 2.152746 41 H 4.889910 7.112156 6.239020 9.652580 6.843383 42 H 7.644924 10.048373 9.604958 13.828765 10.569446 43 H 6.509404 8.763867 8.638429 13.543822 9.826005 44 H 3.362188 5.082794 4.954845 9.800175 6.064186 45 H 2.556709 3.870145 3.483915 8.044564 4.413734 46 H 2.756317 4.798900 4.170234 8.520046 5.051940 47 H 2.703362 4.533276 4.421756 9.433928 5.597706 48 H 3.435156 5.727175 5.397664 10.191040 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386636 0.000000 26 C 7.969133 9.001203 8.951523 7.851812 6.651565 27 C 8.629581 9.523761 9.272713 8.061647 6.992798 28 C 10.015886 10.908195 10.631944 9.400226 8.358334 29 C 10.781471 11.774894 11.625482 10.447690 9.322467 30 C 10.267540 11.364188 11.378696 10.293605 9.075449 31 C 8.911672 10.034854 10.111948 9.078063 7.825085 32 H 7.842203 8.271993 7.995050 7.246028 6.760636 33 H 9.008466 9.964287 10.021291 9.128915 8.081794 34 H 5.033262 5.923280 5.770247 4.663020 3.473500 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290115 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877897 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955690 8.572881 7.310714 6.345539 42 H 11.860114 12.841123 12.662304 11.464757 10.363026 43 H 11.002499 12.152014 12.249441 11.209525 9.957840 44 H 7.009838 8.164825 8.485268 7.726510 6.497986 45 H 5.332681 6.430661 6.739300 6.041335 4.860186 46 H 6.416358 7.395331 7.257588 6.091049 4.863689 47 H 6.811935 7.961169 8.093211 7.110825 5.799063 48 H 7.819026 8.911516 8.890398 7.765939 6.489645 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444984 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515576 5.422664 6.202785 6.990122 7.062952 33 H 3.023760 3.494120 3.862164 3.852106 3.419341 34 H 3.192815 3.612044 4.998755 5.878698 5.632392 35 H 2.761177 4.047410 5.008487 5.061359 4.101105 36 H 7.271919 8.291043 9.587809 10.018607 9.198274 37 H 8.272827 9.075225 10.448458 11.099839 10.460972 38 H 9.976803 10.542753 11.928113 12.766014 12.310999 39 H 8.078119 8.101673 9.384552 10.524625 10.513301 40 H 5.842183 6.070941 7.414464 8.425325 8.267199 41 H 2.147055 1.082977 2.149561 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736708 3.973922 4.903734 4.955811 4.027129 45 H 3.453105 4.465713 5.684365 6.108044 5.412638 46 H 3.330244 3.685959 4.787268 5.492691 5.259209 47 H 4.009713 4.749344 5.680521 6.003729 5.435137 48 H 2.665283 3.207414 3.967534 4.284915 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375194 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428718 4.969359 4.922958 0.000000 35 H 2.821328 7.100266 4.720822 3.481763 0.000000 36 H 7.828070 8.716078 8.491594 5.176627 5.218849 37 H 9.081395 8.303418 9.184890 5.562245 6.814865 38 H 10.966966 9.020368 10.801474 6.945587 8.936778 39 H 9.376422 7.299142 9.407927 4.962578 8.061070 40 H 7.075003 6.415121 7.504594 2.705055 5.604125 41 H 3.371173 5.063737 4.074953 3.175275 4.530898 42 H 3.392059 7.749034 4.614323 6.934008 6.070672 43 H 2.137670 7.868313 3.948375 6.553170 4.571868 44 H 2.794459 5.162733 2.689574 3.640503 2.568618 45 H 4.095218 4.609912 3.795313 2.551380 3.053850 46 H 4.260973 7.304630 6.152233 2.619821 3.063714 47 H 4.434544 8.526433 6.747286 3.867972 2.518160 48 H 3.081183 7.766443 5.620257 3.720719 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324944 0.000000 38 H 4.727217 2.463014 0.000000 39 H 6.303760 4.963535 4.307103 0.000000 40 H 4.756820 4.301846 4.962572 2.478179 0.000000 41 H 8.187372 8.734817 9.995708 7.248855 5.381736 42 H 11.086744 12.184372 13.836692 11.499552 9.446306 43 H 9.712745 11.112620 13.068048 11.481094 9.189806 44 H 5.968992 7.012525 8.966045 8.252781 6.073913 45 H 4.769168 5.426147 7.242954 6.626414 4.572943 46 H 5.815107 6.862374 8.426555 6.310640 3.969454 47 H 5.433233 7.012680 8.901417 7.516274 5.117767 48 H 6.732366 8.112310 9.908610 8.019878 5.635965 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523747 0.000000 44 H 4.461821 5.952284 4.506319 0.000000 45 H 4.540437 7.163627 6.065950 1.773424 0.000000 46 H 3.524188 6.456844 6.094363 4.759442 4.398748 47 H 4.917298 6.927238 6.016207 4.914884 4.843468 48 H 3.562551 5.190040 4.588575 4.421625 4.744389 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592695706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048721306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000001 -0.000001 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3088 755. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 2 cycles NFock= 2 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 -0.000000028 -0.000003138 -0.000001953 2 9 -0.000000429 -0.000001530 -0.000000694 3 9 0.000002171 0.000002891 0.000001387 4 8 0.000000657 0.000000773 0.000000708 5 7 -0.000001547 0.000000668 0.000000638 6 7 -0.000002640 0.000001741 0.000001699 7 7 -0.000002846 0.000002451 0.000002116 8 7 0.000000558 -0.000001058 -0.000000691 9 7 0.000000070 0.000001751 0.000001153 10 6 -0.000002636 0.000001941 0.000001949 11 6 -0.000002533 0.000001227 0.000001530 12 6 -0.000001568 -0.000000612 0.000000017 13 6 0.000000166 0.000000147 -0.000000489 14 6 0.000000781 -0.000001455 -0.000001004 15 6 0.000002469 -0.000000952 -0.000001164 16 6 0.000000212 -0.000001538 -0.000001254 17 6 -0.000000482 -0.000002671 -0.000001610 18 6 -0.000000081 -0.000001424 -0.000000958 19 6 -0.000000110 0.000001258 0.000000678 20 6 0.000000080 -0.000000827 -0.000000518 21 6 -0.000000773 -0.000001231 -0.000000657 22 6 -0.000000523 -0.000000699 -0.000000254 23 6 -0.000000028 0.000000550 0.000000329 24 6 0.000000803 0.000000938 0.000000679 25 6 0.000000651 0.000000347 0.000000060 26 6 0.000000179 0.000000388 0.000000068 27 6 0.000001236 0.000001494 0.000000530 28 6 0.000001552 0.000001763 0.000000742 29 6 0.000001161 0.000001089 0.000000474 30 6 0.000000580 -0.000000072 -0.000000177 31 6 0.000000402 -0.000000622 -0.000000322 32 1 -0.000003022 0.000003085 0.000002653 33 1 -0.000002259 0.000000759 0.000001026 34 1 0.000000493 0.000000385 0.000000295 35 1 0.000000373 -0.000001915 -0.000001393 36 1 -0.000000730 -0.000003308 -0.000002014 37 1 -0.000001395 -0.000002090 -0.000001071 38 1 -0.000001325 -0.000000927 -0.000000354 39 1 0.000001301 0.000001853 0.000000900 40 1 0.000001298 0.000000666 0.000000101 41 1 0.000001514 0.000001985 0.000000895 42 1 0.000001440 0.000001388 0.000000595 43 1 0.000000240 -0.000000647 -0.000000486 44 1 -0.000001900 -0.000000974 -0.000000287 45 1 -0.000001656 -0.000000708 -0.000000050 46 1 0.000002724 -0.000000386 -0.000000865 47 1 0.000002734 -0.000001908 -0.000001841 48 1 0.000002659 -0.000000846 -0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000559 RMS 0.000000087 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= -4.64D-11 DEPred=-1.33D-11 R= 3.48D+00 Trust test= 3.48D+00 RLast= 3.24D-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 --- 0.00245 0.00318 0.00342 0.00467 0.00811 Eigenvalues --- 0.00916 0.01093 0.01384 0.01513 0.01653 Eigenvalues --- 0.01804 0.01888 0.02052 0.02064 0.02125 Eigenvalues --- 0.02132 0.02151 0.02169 0.02170 0.02181 Eigenvalues --- 0.02194 0.02203 0.02204 0.02217 0.02224 Eigenvalues --- 0.02230 0.02240 0.02244 0.02274 0.02355 Eigenvalues --- 0.02475 0.02482 0.02542 0.03209 0.04541 Eigenvalues --- 0.04798 0.04862 0.05164 0.05459 0.05569 Eigenvalues --- 0.05638 0.05889 0.06144 0.06699 0.06894 Eigenvalues --- 0.07454 0.08460 0.08471 0.09462 0.12443 Eigenvalues --- 0.15056 0.15503 0.15748 0.15905 0.15994 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16009 Eigenvalues --- 0.16028 0.16059 0.16147 0.16728 0.17939 Eigenvalues --- 0.19201 0.19626 0.20657 0.22040 0.22081 Eigenvalues --- 0.22551 0.22937 0.23289 0.23549 0.23879 Eigenvalues --- 0.24163 0.24664 0.24892 0.24965 0.25001 Eigenvalues --- 0.25089 0.25277 0.25747 0.25827 0.26370 Eigenvalues --- 0.27326 0.28693 0.29603 0.30235 0.30440 Eigenvalues --- 0.31789 0.33270 0.34424 0.34462 0.34534 Eigenvalues --- 0.34634 0.34774 0.34855 0.34974 0.35299 Eigenvalues --- 0.35359 0.35386 0.35427 0.35438 0.35452 Eigenvalues --- 0.35670 0.35887 0.35922 0.36470 0.36820 Eigenvalues --- 0.40521 0.40989 0.41686 0.41980 0.42296 Eigenvalues --- 0.42907 0.43736 0.45345 0.45659 0.46260 Eigenvalues --- 0.46558 0.46840 0.47017 0.47310 0.47407 Eigenvalues --- 0.47765 0.47871 0.49347 0.49955 0.52130 Eigenvalues --- 0.52408 0.54114 0.54267 0.56143 0.59385 Eigenvalues --- 0.63890 0.67383 1.26198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.97818640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45315418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93715 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 -0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86550 -0.00000 0.00000 -0.00000 -0.00000 1.86550 A18 1.93438 -0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 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0.00000 0.00000 2.09388 A59 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 -0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 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0.00000 0.00000 0.03180 D103 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000037 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.362474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981724 6.703361 2 9 0 -2.019123 10.795478 2.824713 3 9 0 2.458110 9.483335 0.049521 4 8 0 1.048862 8.394391 4.501523 5 7 0 1.084608 11.154928 5.098720 6 7 0 2.103604 10.869113 5.935390 7 7 0 2.711638 12.476453 4.463106 8 7 0 -0.528918 7.361612 6.475422 9 7 0 3.815428 4.270358 11.915549 10 6 0 3.051751 11.688494 5.515742 11 6 0 1.465367 12.105484 4.226612 12 6 0 -0.144989 10.402891 5.142850 13 6 0 -0.085083 9.167209 4.201969 14 6 0 -1.387785 8.320198 4.370312 15 6 0 -1.375308 7.097880 3.445198 16 6 0 -1.519081 7.872599 5.797874 17 6 0 -2.201535 7.295843 8.059982 18 6 0 -0.887850 7.036259 7.763464 19 6 0 3.017115 4.742022 11.213148 20 6 0 0.112477 6.452949 8.663846 21 6 0 -0.089553 6.420098 10.051927 22 6 0 0.857730 5.856861 10.892162 23 6 0 2.035651 5.320761 10.350532 24 6 0 2.253386 5.355760 8.965939 25 6 0 1.296607 5.918271 8.134726 26 6 0 0.059700 9.645612 2.766267 27 6 0 1.200301 9.326770 2.029627 28 6 0 1.345774 9.805295 0.735363 29 6 0 0.387843 10.604203 0.126934 30 6 0 -0.755479 10.928780 0.851350 31 6 0 -0.898595 10.448954 2.144236 32 1 0 4.022048 11.722458 5.992438 33 1 0 0.810972 12.491662 3.458183 34 1 0 0.855572 7.946879 5.349864 35 1 0 -2.243418 8.954069 4.123284 36 1 0 -2.739601 7.103068 8.977558 37 1 0 -0.985845 6.854446 10.483510 38 1 0 0.697920 5.836709 11.965261 39 1 0 3.166179 4.940333 8.551269 40 1 0 1.456535 5.940796 7.062121 41 1 0 1.970603 8.710541 2.476545 42 1 0 0.536249 10.961501 -0.886371 43 1 0 -1.537084 11.549963 0.426754 44 1 0 -0.973298 11.057940 4.870499 45 1 0 -0.280338 10.077078 6.175392 46 1 0 -0.495807 6.482830 3.648749 47 1 0 -2.271325 6.491203 3.599228 48 1 0 -1.345524 7.410958 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890308 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623641 4.241396 4.795007 0.000000 5 N 5.412413 3.864384 5.493190 2.824622 0.000000 6 N 5.910262 5.165135 6.057186 3.048394 1.349096 7 N 7.602415 5.281109 5.338798 4.407894 2.190356 8 N 2.553866 5.228749 7.397042 2.729889 4.346035 9 N 9.345298 12.619923 13.031502 8.923526 10.065974 10 C 7.191942 5.809723 5.924079 3.986392 2.080445 11 C 6.560649 3.977827 5.030835 3.744498 1.345030 12 C 4.052732 3.006703 5.793419 2.422943 1.442018 13 C 4.016825 2.878993 4.879609 1.404568 2.474544 14 C 2.853690 2.985712 5.900256 2.441304 3.831318 15 C 3.744723 3.804172 5.649434 2.945057 5.024436 16 C 1.735699 4.199161 7.173289 2.923547 4.247552 17 C 1.715163 6.299901 9.521811 4.943128 5.870293 18 C 2.541923 6.308943 8.757199 4.029347 5.287238 19 C 8.184715 11.505384 12.141627 7.890484 9.068968 20 C 3.980243 7.582661 9.428246 4.687318 5.980282 21 C 4.700863 8.666015 10.766713 6.000067 6.952088 22 C 6.075454 9.886858 11.544495 6.878652 7.853977 23 C 6.760070 10.151437 11.118287 6.680708 7.907181 24 C 6.290420 9.249839 9.827578 5.533098 7.067657 25 C 4.973108 7.935833 8.912312 4.403716 6.056802 26 C 5.254104 2.376366 3.627589 2.356928 2.961217 27 C 6.423441 3.626838 2.351046 2.646230 3.574196 28 C 7.602110 4.082693 1.345856 4.032712 4.574779 29 C 7.847047 3.620508 2.355493 4.945427 5.050488 30 C 6.924625 2.347068 3.613778 4.796096 4.634352 31 C 5.592076 1.355991 4.072802 3.683832 3.627737 32 H 7.984319 6.884005 6.540476 4.705178 3.122399 33 H 6.735176 3.359727 4.835501 4.234711 2.133798 34 H 4.082474 4.770197 5.746517 0.978423 3.226006 35 H 2.858042 2.264372 6.243399 3.360864 4.107434 36 H 2.451463 7.211830 10.601496 6.004570 6.788780 37 H 4.427232 8.675054 11.297787 6.503509 7.195616 38 H 6.777359 10.748085 12.584952 7.897613 8.693813 39 H 7.115854 9.693478 9.665399 5.728350 7.407714 40 H 4.910988 7.321459 7.920182 3.569732 5.583946 41 H 6.562223 4.515096 2.593322 2.247241 3.692671 42 H 8.885877 4.508840 2.598926 5.990177 6.013271 43 H 7.365876 2.559652 4.513849 5.766151 5.371833 44 H 4.112566 2.312547 6.123379 3.364487 2.072793 45 H 3.470338 3.842724 6.736314 2.720303 2.045498 46 H 4.222266 4.647414 5.539232 2.601401 5.140878 47 H 3.518839 4.380669 6.627278 3.931907 5.938105 48 H 4.645733 3.477145 4.927390 3.335228 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418639 6.380612 0.000000 9 N 9.068418 11.139894 7.617360 0.000000 10 C 1.321541 1.358161 5.697726 9.826976 0.000000 11 C 2.203607 1.321642 5.615927 11.226385 2.086229 12 C 2.429332 3.594722 3.342533 9.958027 3.465684 13 C 3.269798 4.340615 2.936964 9.934407 4.233510 14 C 4.597416 5.838521 2.467393 10.020241 5.689192 15 C 5.703164 6.831421 3.157243 10.328866 6.705203 16 C 4.703388 6.393439 1.304071 8.880263 5.960970 17 C 5.984678 7.994717 2.304952 7.760335 7.305173 18 C 5.194365 7.310567 1.376133 6.856445 6.497384 19 C 8.138211 10.270239 6.471681 1.163244 8.984158 20 C 5.559817 7.790022 2.454844 5.389723 6.779441 21 C 6.445894 8.704081 3.724363 4.831495 7.628942 22 C 7.158523 9.412159 4.867716 3.508887 8.229675 23 C 7.091001 9.290999 5.075290 2.592340 8.059508 24 C 6.293149 8.437403 4.238790 3.509739 7.255671 25 C 5.477149 7.648062 2.858158 4.832670 6.575338 26 C 3.964573 4.233874 4.395561 11.256474 4.548115 27 C 4.295318 4.257518 5.159179 11.407788 4.599848 28 C 5.361557 4.785053 6.514163 12.717361 5.413762 29 C 6.062357 5.263813 7.187360 13.814390 6.108302 30 C 5.833128 5.240321 6.663798 13.698331 6.068667 31 C 4.854131 4.745703 5.331745 12.485016 5.339359 32 H 2.100447 2.150474 6.321514 9.521540 1.081605 33 H 3.231117 2.150031 6.100528 12.171426 3.146382 34 H 3.231080 4.974772 1.877826 8.086146 4.341705 35 H 5.084065 6.088944 3.317827 10.925481 6.120035 36 H 6.847958 8.886481 3.348829 7.721686 8.157822 37 H 6.807910 9.029042 4.065805 5.637416 8.021778 38 H 7.978746 10.218786 5.828276 3.489238 9.021098 39 H 6.566758 8.585615 4.881135 3.491242 7.400350 40 H 5.096718 7.144577 2.510968 5.648938 6.162145 41 H 4.079305 4.321765 4.904918 10.593082 4.390194 42 H 7.000111 5.970285 8.263762 14.812614 6.916887 43 H 6.638015 5.933141 7.425972 14.616239 6.853788 44 H 3.261438 3.969496 4.054145 10.892011 4.124920 45 H 2.523510 4.200101 2.743276 9.134697 3.759604 46 H 5.587946 6.846487 2.960309 9.582367 6.570370 47 H 6.615418 7.835778 3.473627 10.542386 7.682447 48 H 6.030447 6.810521 4.158383 11.272830 6.881261 11 12 13 14 15 11 C 0.000000 12 C 2.516259 0.000000 13 C 3.322344 1.554270 0.000000 14 C 4.742311 2.545381 1.562945 0.000000 15 C 5.810004 3.913924 2.553332 1.532988 0.000000 16 C 5.412311 2.952891 2.505849 1.501839 2.481118 17 C 7.160554 4.732102 4.781803 3.914736 4.692341 18 C 6.613924 4.330551 4.227249 3.662228 4.346129 19 C 10.268407 8.882165 8.852263 8.889932 9.229545 20 C 7.312353 5.297711 5.226336 4.916487 5.464772 21 C 8.287079 6.321768 6.462867 6.129970 6.764719 22 C 9.156640 7.397731 7.523695 7.324267 7.872983 23 C 9.157515 7.596261 7.556289 7.515289 7.904204 24 C 8.284985 6.770653 6.533835 6.570069 6.832349 25 C 7.320071 5.580442 5.285002 5.210185 5.524697 26 C 3.187394 2.502702 1.520221 2.534738 3.001856 27 C 3.552218 3.558089 2.529178 3.631828 3.688571 28 C 4.182582 4.690995 3.804190 4.784423 4.698679 29 C 4.496917 5.048153 4.346783 5.135736 5.139443 30 C 4.208228 4.366490 3.844374 4.425789 4.667765 31 C 3.559313 3.092205 2.557134 3.118705 3.626217 32 H 3.130729 4.452780 5.157869 6.593402 7.550272 33 H 1.080671 2.848671 3.522516 4.802876 5.820040 34 H 4.350580 2.660070 1.921381 2.476195 3.053749 35 H 4.867975 2.746271 2.170260 1.093125 2.158437 36 H 8.079444 5.685581 5.840668 4.953336 5.698099 37 H 8.528224 6.466927 6.754110 6.299300 7.053281 38 H 9.988654 8.252624 8.483751 8.258398 8.858911 39 H 8.540188 7.240213 6.881395 7.045742 7.166037 40 H 6.785542 5.114565 4.578952 4.582308 4.737121 41 H 3.852745 3.801178 2.722403 3.875240 3.838500 42 H 5.321143 6.093245 5.431090 6.189596 6.110982 43 H 4.874653 5.049284 4.694473 5.099541 5.381284 44 H 2.731122 1.090579 2.193336 2.813755 4.227904 45 H 3.310538 1.091154 2.181831 2.751614 4.186710 46 H 5.982840 4.209784 2.771396 2.166148 1.092356 47 H 6.773229 4.712258 3.507699 2.172657 1.092990 48 H 5.769090 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716955 1.403091 22 C 5.971951 4.410330 3.771840 2.451293 2.424070 23 C 6.314641 5.205892 4.264119 1.429097 2.797384 24 C 5.531964 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760357 2.481851 3.717579 1.402858 26 C 3.850555 6.217557 5.716516 10.204965 6.706514 27 C 4.869224 7.215423 6.517952 10.423905 7.311297 28 C 6.129578 8.516500 7.877235 11.756449 8.695981 29 C 6.577050 8.976824 8.524917 12.813368 9.496715 30 C 5.864422 8.200835 7.933887 12.644181 9.045525 31 C 4.513500 6.829042 6.574369 11.408200 7.713342 32 H 6.750066 7.912183 7.014563 8.774520 7.084412 33 H 5.677944 7.566259 7.154220 11.183178 8.003304 34 H 2.417687 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824537 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673415 3.409659 40 H 3.766228 4.026580 2.681056 4.593854 2.152746 41 H 4.889915 7.112163 6.239029 9.652594 6.843394 42 H 7.644922 10.048370 9.604959 13.828774 10.569450 43 H 6.509399 8.763858 8.638423 13.543822 9.826001 44 H 3.362188 5.082789 4.954843 9.800175 6.064185 45 H 2.556703 3.870134 3.483909 8.044563 4.413730 46 H 2.756317 4.798902 4.170235 8.520045 5.051940 47 H 2.703363 4.533281 4.421759 9.433929 5.597708 48 H 3.435156 5.727178 5.397664 10.191039 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969132 9.001203 8.951525 7.851817 6.651569 27 C 8.629586 9.523767 9.272722 8.061658 6.992809 28 C 10.015891 10.908202 10.631954 9.400239 8.358345 29 C 10.781471 11.774896 11.625489 10.447699 9.322475 30 C 10.267536 11.364186 11.378697 10.293609 9.075452 31 C 8.911667 10.034850 10.111946 9.078064 7.825086 32 H 7.842177 8.271967 7.995028 7.246014 6.760622 33 H 9.008456 9.964276 10.021284 9.128912 8.081792 34 H 5.033260 5.923279 5.770247 4.663022 3.473502 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290115 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177822 8.955701 8.572894 7.310729 6.345554 42 H 11.860115 12.841127 12.662312 11.464768 10.363035 43 H 11.002492 12.152009 12.249440 11.209527 9.957841 44 H 7.009835 8.164822 8.485268 7.726512 6.497988 45 H 5.332675 6.430656 6.739298 6.041337 4.860187 46 H 6.416359 7.395331 7.257588 6.091047 4.863688 47 H 6.811939 7.961172 8.093212 7.110825 5.799063 48 H 7.819026 8.911516 8.890397 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382812 2.726979 2.397609 1.386460 32 H 5.515584 5.422679 6.202805 6.990141 7.062965 33 H 3.023765 3.494122 3.862167 3.852111 3.419349 34 H 3.192818 3.612051 4.998763 5.878703 5.632394 35 H 2.761174 4.047407 5.008482 5.061353 4.101098 36 H 7.271916 8.291045 9.587810 10.018603 9.198265 37 H 8.272824 9.075227 10.448460 11.099836 10.460965 38 H 9.976802 10.542758 11.928118 12.766015 12.310995 39 H 8.078126 8.101686 9.384568 10.524638 10.513309 40 H 5.842190 6.070953 7.414478 8.425336 8.267205 41 H 2.147055 1.082977 2.149561 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973919 4.903729 4.955803 4.027119 45 H 3.453104 4.465716 5.684367 6.108042 5.412632 46 H 3.330249 3.685965 4.787276 5.492699 5.259215 47 H 4.009713 4.749344 5.680522 6.003729 5.435137 48 H 2.665283 3.207411 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375203 0.000000 33 H 2.970141 4.162347 0.000000 34 H 4.428718 4.969353 4.922957 0.000000 35 H 2.821323 7.100266 4.720828 3.481763 0.000000 36 H 7.828062 8.716055 8.491585 5.176625 5.218848 37 H 9.081387 8.303389 9.184877 5.562243 6.814864 38 H 10.966960 9.020338 10.801461 6.945585 8.936778 39 H 9.376426 7.299133 9.407927 4.962581 8.061071 40 H 7.075007 6.415115 7.504596 2.705060 5.604126 41 H 3.371173 5.063751 4.074952 3.175285 4.530897 42 H 3.392058 7.749055 4.614328 6.934014 6.070665 43 H 2.137670 7.868326 3.948383 6.553170 4.571861 44 H 2.794451 5.162734 2.689575 3.640503 2.568620 45 H 4.095212 4.609911 3.795313 2.551379 3.053846 46 H 4.260978 7.304628 6.152239 2.619820 3.063714 47 H 4.434544 8.526431 6.747292 3.867972 2.518159 48 H 3.081188 7.766444 5.620264 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324944 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303760 4.963535 4.307103 0.000000 40 H 4.756820 4.301846 4.962572 2.478179 0.000000 41 H 8.187378 8.734824 9.995718 7.248872 5.381753 42 H 11.086740 12.184370 13.836693 11.499567 9.446318 43 H 9.712733 11.112610 13.068040 11.481099 9.189810 44 H 5.968985 7.012519 8.966041 8.252785 6.073917 45 H 4.769155 5.426138 7.242948 6.626418 4.572947 46 H 5.815110 6.862375 8.426555 6.310637 3.969452 47 H 5.433240 7.012685 8.901421 7.516273 5.117765 48 H 6.732369 8.112311 9.908610 8.019876 5.635963 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523747 0.000000 44 H 4.461822 5.952275 4.506308 0.000000 45 H 4.540444 7.163625 6.065942 1.773424 0.000000 46 H 3.524193 6.456853 6.094370 4.759443 4.398746 47 H 4.917298 6.927238 6.016208 4.914885 4.843464 48 H 3.562546 5.190042 4.588582 4.421625 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328336 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594207266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050233036 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000001 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1358 730. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000267 -0.000003039 -0.000002048 2 9 -0.000000481 -0.000001502 -0.000001127 3 9 0.000002199 0.000002850 0.000001350 4 8 0.000000695 0.000000923 0.000000002 5 7 -0.000002209 0.000000955 0.000001086 6 7 -0.000002117 0.000001172 0.000001220 7 7 -0.000002716 0.000002286 0.000002268 8 7 0.000000214 -0.000000844 -0.000000699 9 7 -0.000000073 0.000001833 0.000001036 10 6 -0.000002873 0.000002530 0.000002180 11 6 -0.000002203 0.000000903 0.000001112 12 6 -0.000001676 -0.000000443 0.000000204 13 6 0.000000145 0.000000077 -0.000000034 14 6 0.000000675 -0.000001503 -0.000000888 15 6 0.000002461 -0.000000999 -0.000001154 16 6 0.000000612 -0.000001706 -0.000001050 17 6 -0.000000435 -0.000002667 -0.000001620 18 6 0.000000194 -0.000001495 -0.000001177 19 6 0.000000381 0.000000975 0.000001070 20 6 -0.000000003 -0.000000850 -0.000000450 21 6 -0.000000791 -0.000001208 -0.000000763 22 6 -0.000000841 -0.000000549 -0.000000221 23 6 -0.000000111 0.000000605 0.000000226 24 6 0.000000774 0.000001002 0.000000340 25 6 0.000000654 0.000000349 0.000000053 26 6 0.000000844 0.000000071 0.000000255 27 6 0.000001279 0.000001347 0.000000664 28 6 0.000001588 0.000001675 0.000001021 29 6 0.000001240 0.000001081 0.000000335 30 6 0.000000448 -0.000000012 -0.000000186 31 6 -0.000000087 -0.000000222 -0.000000152 32 1 -0.000003070 0.000003083 0.000002653 33 1 -0.000002349 0.000000782 0.000000956 34 1 0.000000487 0.000000449 0.000000188 35 1 0.000000348 -0.000001978 -0.000001337 36 1 -0.000000774 -0.000003344 -0.000001947 37 1 -0.000001380 -0.000002109 -0.000001049 38 1 -0.000001325 -0.000000951 -0.000000266 39 1 0.000001367 0.000001833 0.000000904 40 1 0.000001323 0.000000668 0.000000142 41 1 0.000001493 0.000001969 0.000000952 42 1 0.000001442 0.000001394 0.000000563 43 1 0.000000210 -0.000000638 -0.000000488 44 1 -0.000001788 -0.000000962 -0.000000180 45 1 -0.000001646 -0.000000656 -0.000000027 46 1 0.000002714 -0.000000361 -0.000000871 47 1 0.000002760 -0.000001908 -0.000001863 48 1 0.000002666 -0.000000866 -0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003344 RMS 0.000001392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000605 RMS 0.000000094 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 20 DE= 6.68D-11 DEPred=-8.36D-12 R=-7.99D+00 Trust test=-7.99D+00 RLast= 2.69D-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 --- 0.00247 0.00313 0.00340 0.00431 0.00811 Eigenvalues --- 0.00912 0.01078 0.01377 0.01530 0.01652 Eigenvalues --- 0.01804 0.01888 0.02050 0.02064 0.02125 Eigenvalues --- 0.02132 0.02147 0.02168 0.02170 0.02180 Eigenvalues --- 0.02194 0.02203 0.02204 0.02217 0.02224 Eigenvalues --- 0.02230 0.02240 0.02244 0.02279 0.02359 Eigenvalues --- 0.02477 0.02508 0.02549 0.03227 0.04546 Eigenvalues --- 0.04801 0.04854 0.05156 0.05469 0.05566 Eigenvalues --- 0.05637 0.05867 0.06095 0.06702 0.06786 Eigenvalues --- 0.07549 0.08443 0.08464 0.09494 0.12443 Eigenvalues --- 0.14997 0.15518 0.15745 0.15902 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16031 0.16057 0.16141 0.16721 0.18086 Eigenvalues --- 0.19202 0.19630 0.20591 0.22033 0.22062 Eigenvalues --- 0.22525 0.22938 0.23316 0.23553 0.23898 Eigenvalues --- 0.24171 0.24671 0.24871 0.24967 0.25005 Eigenvalues --- 0.25092 0.25267 0.25760 0.25841 0.26417 Eigenvalues --- 0.27848 0.28759 0.29687 0.30209 0.30502 Eigenvalues --- 0.31857 0.33287 0.34438 0.34460 0.34533 Eigenvalues --- 0.34636 0.34794 0.34864 0.34979 0.35301 Eigenvalues --- 0.35361 0.35386 0.35425 0.35428 0.35446 Eigenvalues --- 0.35673 0.35895 0.35921 0.36493 0.36831 Eigenvalues --- 0.40534 0.41141 0.41714 0.41854 0.42295 Eigenvalues --- 0.43055 0.43814 0.45345 0.45655 0.46298 Eigenvalues --- 0.46618 0.46840 0.47007 0.47255 0.47400 Eigenvalues --- 0.47768 0.47860 0.49317 0.50170 0.52096 Eigenvalues --- 0.52398 0.54152 0.54270 0.56141 0.59379 Eigenvalues --- 0.64051 0.67403 1.26364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.03164949D-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= 2.46880122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 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0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.226076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981720 6.703365 2 9 0 -2.019124 10.795485 2.824706 3 9 0 2.458111 9.483317 0.049528 4 8 0 1.048857 8.394395 4.501524 5 7 0 1.084611 11.154932 5.098717 6 7 0 2.103607 10.869120 5.935389 7 7 0 2.711644 12.476448 4.463094 8 7 0 -0.528919 7.361619 6.475426 9 7 0 3.815433 4.270358 11.915545 10 6 0 3.051754 11.688499 5.515739 11 6 0 1.465375 12.105477 4.226599 12 6 0 -0.144987 10.402898 5.142853 13 6 0 -0.085087 9.167215 4.201972 14 6 0 -1.387789 8.320206 4.370318 15 6 0 -1.375316 7.097889 3.445203 16 6 0 -1.519083 7.872605 5.797880 17 6 0 -2.201538 7.295835 8.059983 18 6 0 -0.887852 7.036258 7.763466 19 6 0 3.017119 4.742021 11.213145 20 6 0 0.112477 6.452947 8.663847 21 6 0 -0.089562 6.420075 10.051926 22 6 0 0.857722 5.856838 10.892159 23 6 0 2.035653 5.320760 10.350530 24 6 0 2.253397 5.355781 8.965939 25 6 0 1.296616 5.918291 8.134727 26 6 0 0.059699 9.645615 2.766269 27 6 0 1.200299 9.326766 2.029633 28 6 0 1.345775 9.805284 0.735367 29 6 0 0.387847 10.604193 0.126933 30 6 0 -0.755475 10.928777 0.851345 31 6 0 -0.898595 10.448956 2.144233 32 1 0 4.022050 11.722467 5.992436 33 1 0 0.810982 12.491648 3.458165 34 1 0 0.855568 7.946884 5.349866 35 1 0 -2.243422 8.954078 4.123293 36 1 0 -2.739606 7.103053 8.977558 37 1 0 -0.985862 6.854405 10.483509 38 1 0 0.697905 5.836669 11.965257 39 1 0 3.166198 4.940371 8.551269 40 1 0 1.456551 5.940832 7.062124 41 1 0 1.970598 8.710536 2.476554 42 1 0 0.536256 10.961485 -0.886374 43 1 0 -1.537078 11.549959 0.426745 44 1 0 -0.973297 11.057949 4.870505 45 1 0 -0.280332 10.077085 6.175396 46 1 0 -0.495815 6.482838 3.648751 47 1 0 -2.271333 6.491212 3.599234 48 1 0 -1.345535 7.410967 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890324 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623643 4.241399 4.794999 0.000000 5 N 5.412425 3.864389 5.493187 2.824620 0.000000 6 N 5.910274 5.165141 6.057184 3.048398 1.349096 7 N 7.602427 5.281110 5.338790 4.407890 2.190356 8 N 2.553866 5.228757 7.397034 2.729889 4.346036 9 N 9.345299 12.619932 13.031486 8.923527 10.065977 10 C 7.191954 5.809728 5.924078 3.986395 2.080445 11 C 6.560661 3.977828 5.030822 3.744489 1.345030 12 C 4.052743 3.006713 5.793419 2.422942 1.442018 13 C 4.016829 2.878997 4.879607 1.404568 2.474543 14 C 2.853690 2.985717 5.900254 2.441304 3.831318 15 C 3.744718 3.804171 5.649428 2.945057 5.024435 16 C 1.735699 4.199171 7.173285 2.923547 4.247555 17 C 1.715163 6.299917 9.521806 4.943130 5.870307 18 C 2.541923 6.308956 8.757192 4.029348 5.287247 19 C 8.184715 11.505394 12.141611 7.890485 9.068971 20 C 3.980243 7.582672 9.428236 4.687319 5.980289 21 C 4.700862 8.666033 10.766710 6.000075 6.952110 22 C 6.075454 9.886874 11.544490 6.878659 7.853996 23 C 6.760070 10.151446 11.118273 6.680709 7.907185 24 C 6.290421 9.249841 9.827556 5.533091 7.067646 25 C 4.973108 7.935835 8.912291 4.403708 6.056791 26 C 5.254108 2.376367 3.627589 2.356925 2.961215 27 C 6.423441 3.626839 2.351045 2.646223 3.574192 28 C 7.602112 4.082693 1.345856 4.032705 4.574776 29 C 7.847053 3.620508 2.355493 4.945421 5.050488 30 C 6.924635 2.347068 3.613778 4.796093 4.634353 31 C 5.592086 1.355991 4.072802 3.683831 3.627738 32 H 7.984331 6.884010 6.540478 4.705184 3.122399 33 H 6.735188 3.359723 4.835483 4.234697 2.133798 34 H 4.082475 4.770201 5.746508 0.978423 3.226005 35 H 2.858042 2.264380 6.243401 3.360864 4.107434 36 H 2.451462 7.211847 10.601492 6.004573 6.788797 37 H 4.427232 8.675080 11.297791 6.503522 7.195650 38 H 6.777358 10.748106 12.584951 7.897623 8.693839 39 H 7.115855 9.693475 9.665368 5.728337 7.407691 40 H 4.910989 7.321454 7.920153 3.569714 5.583919 41 H 6.562219 4.515097 2.593321 2.247232 3.692666 42 H 8.885883 4.508840 2.598926 5.990171 6.013271 43 H 7.365889 2.559652 4.513849 5.766148 5.371836 44 H 4.112577 2.312561 6.123385 3.364487 2.072793 45 H 3.470353 3.842736 6.736311 2.720301 2.045498 46 H 4.222261 4.647413 5.539220 2.601401 5.140876 47 H 3.518830 4.380670 6.627272 3.931907 5.938105 48 H 4.645728 3.477139 4.927386 3.335229 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418642 6.380612 0.000000 9 N 9.068422 11.139897 7.617361 0.000000 10 C 1.321541 1.358160 5.697729 9.826980 0.000000 11 C 2.203607 1.321642 5.615925 11.226386 2.086229 12 C 2.429331 3.594722 3.342533 9.958028 3.465684 13 C 3.269800 4.340612 2.936964 9.934408 4.233512 14 C 4.597418 5.838519 2.467393 10.020241 5.689194 15 C 5.703168 6.831416 3.157245 10.328868 6.705205 16 C 4.703392 6.393441 1.304071 8.880263 5.960974 17 C 5.984692 7.994731 2.304952 7.760335 7.305187 18 C 5.194375 7.310575 1.376132 6.856446 6.497394 19 C 8.138216 10.270242 6.471682 1.163244 8.984164 20 C 5.559826 7.790030 2.454844 5.389724 6.779450 21 C 6.445919 8.704106 3.724364 4.831495 7.628968 22 C 7.158545 9.412181 4.867717 3.508887 8.229699 23 C 7.091007 9.291003 5.075290 2.592341 8.059514 24 C 6.293138 8.437388 4.238788 3.509740 7.255658 25 C 5.477137 7.648047 2.858156 4.832671 6.575326 26 C 3.964574 4.233869 4.395560 11.256472 4.548115 27 C 4.295317 4.257510 5.159174 11.407780 4.599848 28 C 5.361556 4.785046 6.514158 12.717350 5.413762 29 C 6.062357 5.263807 7.187358 13.814383 6.108301 30 C 5.833130 5.240317 6.663799 13.698330 6.068668 31 C 4.854134 4.745699 5.331748 12.485017 5.339361 32 H 2.100447 2.150474 6.321518 9.521546 1.081604 33 H 3.231117 2.150031 6.100524 12.171426 3.146382 34 H 3.231084 4.974770 1.877825 8.086148 4.341708 35 H 5.084067 6.088944 3.317827 10.925481 6.120037 36 H 6.847975 8.886500 3.348829 7.721688 8.157840 37 H 6.807948 9.029082 4.065808 5.637416 8.021817 38 H 7.978777 10.218820 5.828278 3.489238 9.021132 39 H 6.566734 8.585584 4.881133 3.491243 7.400323 40 H 5.096689 7.144543 2.510965 5.648938 6.162115 41 H 4.079303 4.321757 4.904909 10.593070 4.390194 42 H 7.000112 5.970279 8.263760 14.812606 6.916887 43 H 6.638018 5.933139 7.425976 14.616240 6.853789 44 H 3.261437 3.969498 4.054146 10.892011 4.124918 45 H 2.523507 4.200101 2.743278 9.134696 3.759601 46 H 5.587949 6.846482 2.960311 9.582369 6.570373 47 H 6.615421 7.835775 3.473628 10.542387 7.682450 48 H 6.030449 6.810516 4.158384 11.272832 6.881263 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322337 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412312 2.952894 2.505850 1.501839 2.481117 17 C 7.160568 4.732113 4.781807 3.914736 4.692337 18 C 6.613931 4.330557 4.227251 3.662228 4.346127 19 C 10.268409 8.882166 8.852263 8.889933 9.229547 20 C 7.312359 5.297716 5.226337 4.916487 5.464771 21 C 8.287102 6.321783 6.462875 6.129972 6.764716 22 C 9.156660 7.397743 7.523702 7.324269 7.872981 23 C 9.157518 7.596263 7.556290 7.515289 7.904205 24 C 8.284970 6.770644 6.533829 6.570068 6.832352 25 C 7.320056 5.580433 5.284995 5.210183 5.524700 26 C 3.187383 2.502703 1.520221 2.534739 3.001854 27 C 3.552205 3.558088 2.529176 3.631827 3.688567 28 C 4.182570 4.690997 3.804189 4.784422 4.698674 29 C 4.496908 5.048157 4.346782 5.135737 5.139439 30 C 4.208222 4.366496 3.844375 4.425791 4.667762 31 C 3.559306 3.092211 2.557136 3.118708 3.626215 32 H 3.130729 4.452780 5.157872 6.593406 7.550277 33 H 1.080671 2.848671 3.522505 4.802868 5.820026 34 H 4.350573 2.660069 1.921380 2.476194 3.053749 35 H 4.867973 2.746272 2.170260 1.093125 2.158437 36 H 8.079462 5.685594 5.840672 4.953335 5.698093 37 H 8.528261 6.466953 6.754124 6.299304 7.053277 38 H 9.988684 8.252643 8.483762 8.258401 8.858908 39 H 8.540159 7.240196 6.881384 7.045739 7.166041 40 H 6.785509 5.114544 4.578937 4.582304 4.737127 41 H 3.852730 3.801176 2.722400 3.875237 3.838496 42 H 5.321134 6.093250 5.431090 6.189597 6.110977 43 H 4.874650 5.049291 4.694474 5.099545 5.381281 44 H 2.731126 1.090579 2.193337 2.813757 4.227905 45 H 3.310540 1.091154 2.181831 2.751617 4.186712 46 H 5.982829 4.209785 2.771395 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769079 4.233849 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205892 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760358 2.481851 3.717580 1.402858 26 C 3.850556 6.217561 5.716518 10.204963 6.706514 27 C 4.869221 7.215421 6.517948 10.423897 7.311292 28 C 6.129576 8.516500 7.877232 11.756439 8.695975 29 C 6.577051 8.976828 8.524917 12.813361 9.496713 30 C 5.864426 8.200843 7.933892 12.644180 9.045527 31 C 4.513505 6.829051 6.574375 11.408202 7.713346 32 H 6.750070 7.912198 7.014573 8.774526 7.084422 33 H 5.677942 7.566273 7.154225 11.183178 8.003308 34 H 2.417686 4.136967 3.113554 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611520 2.942011 37 H 4.824539 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882360 4.631274 2.673416 3.409659 40 H 3.766226 4.026583 2.681057 4.593854 2.152746 41 H 4.889909 7.112157 6.239021 9.652582 6.843384 42 H 7.644923 10.048373 9.604958 13.828766 10.569447 43 H 6.509405 8.763869 8.638430 13.543824 9.826006 44 H 3.362191 5.082800 4.954849 9.800176 6.064189 45 H 2.556709 3.870149 3.483917 8.044564 4.413736 46 H 2.756317 4.798897 4.170233 8.520047 5.051939 47 H 2.703362 4.533273 4.421755 9.433930 5.597706 48 H 3.435156 5.727174 5.397663 10.191041 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969139 9.001209 8.951524 7.851808 6.651560 27 C 8.629587 9.523767 9.272714 8.061643 6.992793 28 C 10.015892 10.908201 10.631945 9.400222 8.358329 29 C 10.781477 11.774899 11.625483 10.447686 9.322462 30 C 10.267546 11.364194 11.378697 10.293601 9.075444 31 C 8.911679 10.034859 10.111949 9.078059 7.825081 32 H 7.842205 8.271993 7.995036 7.246002 6.760611 33 H 9.008477 9.964294 10.021285 9.128896 8.081776 34 H 5.033268 5.923285 5.770249 4.663017 3.473495 35 H 6.797718 8.063966 8.383911 7.524649 6.151380 36 H 2.939976 4.261399 5.278705 5.289912 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177819 8.955696 8.572882 7.310709 6.345534 42 H 11.860120 12.841129 12.662305 11.464753 10.363022 43 H 11.002505 12.152020 12.249442 11.209522 9.957836 44 H 7.009849 8.164833 8.485269 7.726503 6.497979 45 H 5.332692 6.430669 6.739300 6.041327 4.860176 46 H 6.416356 7.395329 7.257589 6.091052 4.863692 47 H 6.811931 7.961166 8.093212 7.110830 5.799068 48 H 7.819025 8.911515 8.890398 7.765941 6.489646 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444984 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515587 5.422681 6.202807 6.990143 7.062967 33 H 3.023747 3.494102 3.862147 3.852094 3.419336 34 H 3.192815 3.612044 4.998755 5.878697 5.632391 35 H 2.761177 4.047409 5.008486 5.061358 4.101105 36 H 7.271920 8.291044 9.587810 10.018608 9.198275 37 H 8.272838 9.075235 10.448469 11.099849 10.460983 38 H 9.976811 10.542761 11.928122 12.766023 12.311008 39 H 8.078111 8.101664 9.384543 10.524616 10.513294 40 H 5.842173 6.070929 7.414453 8.425315 8.267189 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736709 3.973923 4.903736 4.955813 4.027130 45 H 3.453105 4.465714 5.684366 6.108045 5.412639 46 H 3.330245 3.685957 4.787266 5.492689 5.259209 47 H 4.009712 4.749341 5.680517 6.003726 5.435135 48 H 2.665282 3.207410 3.967529 4.284911 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375205 0.000000 33 H 2.970127 4.162347 0.000000 34 H 4.428717 4.969359 4.922946 0.000000 35 H 2.821329 7.100268 4.720824 3.481761 0.000000 36 H 7.828072 8.716073 8.491603 5.176628 5.218848 37 H 9.081406 8.303430 9.184913 5.562254 6.814869 38 H 10.966974 9.020374 10.801489 6.945594 8.936781 39 H 9.376415 7.299105 9.407898 4.962571 8.061067 40 H 7.074994 6.415086 7.504564 2.705042 5.604122 41 H 3.371173 5.063755 4.074933 3.175276 4.530896 42 H 3.392059 7.749057 4.614313 6.934008 6.070671 43 H 2.137670 7.868328 3.948375 6.553169 4.571869 44 H 2.794461 5.162732 2.689581 3.640503 2.568622 45 H 4.095218 4.609907 3.795316 2.551378 3.053849 46 H 4.260974 7.304634 6.152222 2.619820 3.063714 47 H 4.434543 8.526436 6.747280 3.867971 2.518159 48 H 3.081183 7.766449 5.620247 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324937 0.000000 38 H 4.727215 2.463014 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756824 4.301846 4.962571 2.478178 0.000000 41 H 8.187372 8.734827 9.995717 7.248846 5.381724 42 H 11.086745 12.184383 13.836701 11.499544 9.446296 43 H 9.712746 11.112631 13.068057 11.481087 9.189797 44 H 5.968997 7.012543 8.966058 8.252769 6.073898 45 H 4.769172 5.426166 7.242967 6.626400 4.572925 46 H 5.815104 6.862370 8.426552 6.310644 3.969460 47 H 5.433230 7.012673 8.901412 7.516282 5.117777 48 H 6.732364 8.112309 9.908608 8.019879 5.635967 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523747 0.000000 44 H 4.461823 5.952286 4.506321 0.000000 45 H 4.540438 7.163629 6.065951 1.773424 0.000000 46 H 3.524185 6.456842 6.094364 4.759445 4.398748 47 H 4.917294 6.927234 6.016206 4.914887 4.843468 48 H 3.562546 5.190036 4.588575 4.421627 4.744388 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592194699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048220375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000011 -0.000004 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3274. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3274. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2257 855. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000158 -0.000003118 -0.000001950 2 9 -0.000000188 -0.000001610 -0.000000791 3 9 0.000002271 0.000002859 0.000001316 4 8 0.000000677 0.000000669 0.000000642 5 7 -0.000001750 0.000000485 0.000000517 6 7 -0.000002439 0.000001945 0.000001919 7 7 -0.000002824 0.000002202 0.000002084 8 7 0.000000474 -0.000000935 -0.000000682 9 7 0.000000004 0.000001788 0.000001088 10 6 -0.000002587 0.000001953 0.000001902 11 6 -0.000002590 0.000001553 0.000001633 12 6 -0.000001552 -0.000000640 -0.000000145 13 6 0.000000209 -0.000000009 -0.000000263 14 6 0.000000768 -0.000001317 -0.000001009 15 6 0.000002392 -0.000000999 -0.000001158 16 6 0.000000239 -0.000001603 -0.000001263 17 6 -0.000000453 -0.000002614 -0.000001716 18 6 -0.000000062 -0.000001536 -0.000000908 19 6 0.000000127 0.000001123 0.000000878 20 6 0.000000012 -0.000000798 -0.000000421 21 6 -0.000000784 -0.000001225 -0.000000716 22 6 -0.000000656 -0.000000617 -0.000000224 23 6 -0.000000124 0.000000604 0.000000299 24 6 0.000000782 0.000000949 0.000000463 25 6 0.000000756 0.000000297 0.000000056 26 6 0.000000247 0.000000354 -0.000000058 27 6 0.000001351 0.000001440 0.000000497 28 6 0.000001458 0.000001749 0.000000955 29 6 0.000001192 0.000001116 0.000000366 30 6 0.000000607 -0.000000077 -0.000000171 31 6 -0.000000066 -0.000000464 -0.000000140 32 1 -0.000003022 0.000003071 0.000002659 33 1 -0.000002273 0.000000793 0.000001040 34 1 0.000000622 0.000000368 0.000000303 35 1 0.000000352 -0.000001886 -0.000001399 36 1 -0.000000677 -0.000003302 -0.000002028 37 1 -0.000001357 -0.000002088 -0.000001059 38 1 -0.000001313 -0.000000928 -0.000000310 39 1 0.000001343 0.000001820 0.000000909 40 1 0.000001309 0.000000645 0.000000111 41 1 0.000001477 0.000002004 0.000000910 42 1 0.000001445 0.000001396 0.000000586 43 1 0.000000219 -0.000000642 -0.000000472 44 1 -0.000001936 -0.000000963 -0.000000342 45 1 -0.000001706 -0.000000673 -0.000000034 46 1 0.000002754 -0.000000387 -0.000000866 47 1 0.000002763 -0.000001903 -0.000001855 48 1 0.000002667 -0.000000851 -0.000001152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000596 RMS 0.000000097 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 21 DE= -7.87D-11 DEPred=-1.23D-11 R= 6.42D+00 Trust test= 6.42D+00 RLast= 4.64D-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 --- 0.00247 0.00317 0.00331 0.00473 0.00807 Eigenvalues --- 0.00900 0.01066 0.01375 0.01514 0.01653 Eigenvalues --- 0.01804 0.01888 0.02049 0.02064 0.02124 Eigenvalues --- 0.02132 0.02154 0.02170 0.02173 0.02181 Eigenvalues --- 0.02194 0.02203 0.02205 0.02217 0.02226 Eigenvalues --- 0.02231 0.02241 0.02244 0.02280 0.02392 Eigenvalues --- 0.02475 0.02517 0.02553 0.03218 0.04547 Eigenvalues --- 0.04799 0.04867 0.05153 0.05481 0.05556 Eigenvalues --- 0.05639 0.05934 0.06216 0.06695 0.06834 Eigenvalues --- 0.07439 0.08460 0.08466 0.09474 0.12444 Eigenvalues --- 0.14882 0.15518 0.15746 0.15899 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16033 0.16054 0.16135 0.16716 0.18120 Eigenvalues --- 0.19196 0.19643 0.20671 0.22043 0.22141 Eigenvalues --- 0.22612 0.22939 0.23307 0.23556 0.23897 Eigenvalues --- 0.24182 0.24676 0.24870 0.24966 0.25012 Eigenvalues --- 0.25087 0.25285 0.25808 0.25846 0.26350 Eigenvalues --- 0.27605 0.28798 0.29639 0.30195 0.30452 Eigenvalues --- 0.31651 0.33281 0.34435 0.34461 0.34536 Eigenvalues --- 0.34637 0.34778 0.34867 0.34970 0.35300 Eigenvalues --- 0.35361 0.35386 0.35419 0.35426 0.35448 Eigenvalues --- 0.35676 0.35894 0.35923 0.36482 0.36850 Eigenvalues --- 0.40660 0.41195 0.41699 0.41942 0.42305 Eigenvalues --- 0.43026 0.43704 0.45349 0.45697 0.46258 Eigenvalues --- 0.46578 0.46858 0.47015 0.47171 0.47381 Eigenvalues --- 0.47761 0.47852 0.49138 0.50175 0.52143 Eigenvalues --- 0.52396 0.54127 0.54222 0.56110 0.59375 Eigenvalues --- 0.63947 0.67423 1.26439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.39091209D-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= 2.47156750D-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 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93715 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91084 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 -0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 -0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 -0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00001 0.00001 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83546 0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 -0.00000 0.00000 0.00000 0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00001 -0.00001 0.00876 D9 3.06076 -0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01048 0.00000 0.00000 0.00001 0.00001 -0.01047 D11 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D12 -3.05313 0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09610 -0.00000 0.00000 -0.00000 -0.00000 0.09609 D14 -1.55950 -0.00000 0.00000 0.00000 0.00000 -1.55950 D15 2.58407 -0.00000 0.00000 0.00000 0.00000 2.58407 D16 0.53485 -0.00000 0.00000 0.00000 0.00000 0.53485 D17 1.47347 0.00000 0.00000 0.00001 0.00001 1.47348 D18 -0.66615 0.00000 0.00000 0.00001 0.00001 -0.66614 D19 -2.71538 0.00000 0.00000 0.00001 0.00001 -2.71537 D20 -0.00457 0.00000 0.00000 0.00001 0.00001 -0.00456 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12923 D22 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00703 -0.00000 0.00000 -0.00001 -0.00001 0.00703 D25 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D26 -0.00869 -0.00000 0.00000 -0.00000 -0.00000 -0.00869 D27 3.13420 -0.00000 0.00000 -0.00001 -0.00001 3.13420 D28 0.01489 -0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 -3.13816 0.00000 0.00000 0.00000 0.00000 -3.13816 D30 0.93810 0.00000 0.00000 -0.00001 -0.00001 0.93809 D31 3.06083 -0.00000 0.00000 -0.00000 -0.00000 3.06082 D32 -1.10928 -0.00000 0.00000 -0.00001 -0.00001 -1.10928 D33 3.05992 0.00000 0.00000 -0.00000 -0.00000 3.05992 D34 -1.10053 0.00000 0.00000 -0.00000 -0.00000 -1.10054 D35 1.01255 -0.00000 0.00000 -0.00001 -0.00001 1.01254 D36 -1.12491 0.00000 0.00000 -0.00001 -0.00001 -1.12491 D37 0.99782 -0.00000 0.00000 -0.00001 -0.00001 0.99782 D38 3.11090 -0.00000 0.00000 -0.00001 -0.00001 3.11089 D39 -1.03830 -0.00000 0.00000 0.00000 0.00000 -1.03829 D40 1.08110 -0.00000 0.00000 0.00000 0.00000 1.08110 D41 -3.13605 -0.00000 0.00000 0.00000 0.00000 -3.13605 D42 3.13007 -0.00000 0.00000 0.00000 0.00000 3.13007 D43 -1.03372 0.00000 0.00000 0.00000 0.00000 -1.03372 D44 1.03232 -0.00000 0.00000 -0.00000 -0.00000 1.03232 D45 1.03411 0.00000 0.00000 0.00000 0.00000 1.03411 D46 -3.12968 0.00000 0.00000 0.00000 0.00000 -3.12968 D47 -1.06365 0.00000 0.00000 0.00000 0.00000 -1.06364 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0.00000 0.00000 3.14067 D85 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 0.00000 0.00000 -0.00417 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03181 D103 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000091 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.693260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703362 2 9 0 -2.019124 10.795477 2.824711 3 9 0 2.458110 9.483331 0.049522 4 8 0 1.048861 8.394392 4.501523 5 7 0 1.084606 11.154928 5.098723 6 7 0 2.103596 10.869117 5.935403 7 7 0 2.711642 12.476448 4.463115 8 7 0 -0.528918 7.361612 6.475420 9 7 0 3.815431 4.270359 11.915545 10 6 0 3.051747 11.688494 5.515758 11 6 0 1.465372 12.105480 4.226614 12 6 0 -0.144992 10.402892 5.142849 13 6 0 -0.085085 9.167210 4.201968 14 6 0 -1.387786 8.320198 4.370311 15 6 0 -1.375309 7.097880 3.445197 16 6 0 -1.519082 7.872599 5.797874 17 6 0 -2.201533 7.295846 8.059982 18 6 0 -0.887850 7.036260 7.763463 19 6 0 3.017118 4.742022 11.213145 20 6 0 0.112479 6.452950 8.663844 21 6 0 -0.089549 6.420102 10.051925 22 6 0 0.857734 5.856865 10.892160 23 6 0 2.035653 5.320762 10.350529 24 6 0 2.253386 5.355757 8.965935 25 6 0 1.296606 5.918268 8.134723 26 6 0 0.059699 9.645612 2.766266 27 6 0 1.200300 9.326769 2.029627 28 6 0 1.345774 9.805292 0.735363 29 6 0 0.387843 10.604201 0.126933 30 6 0 -0.755479 10.928779 0.851348 31 6 0 -0.898596 10.448953 2.144234 32 1 0 4.022040 11.722460 5.992460 33 1 0 0.810983 12.491655 3.458178 34 1 0 0.855572 7.946880 5.349864 35 1 0 -2.243419 8.954069 4.123283 36 1 0 -2.739599 7.103072 8.977559 37 1 0 -0.985839 6.854453 10.483509 38 1 0 0.697927 5.836716 11.965260 39 1 0 3.166177 4.940327 8.551264 40 1 0 1.456531 5.940790 7.062118 41 1 0 1.970601 8.710540 2.476546 42 1 0 0.536250 10.961497 -0.886373 43 1 0 -1.537084 11.549961 0.426751 44 1 0 -0.973300 11.057943 4.870494 45 1 0 -0.280345 10.077080 6.175391 46 1 0 -0.495808 6.482830 3.648750 47 1 0 -2.271325 6.491203 3.599226 48 1 0 -1.345524 7.410958 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890309 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623640 4.241396 4.795006 0.000000 5 N 5.412409 3.864386 5.493193 2.824620 0.000000 6 N 5.910254 5.165138 6.057200 3.048399 1.349096 7 N 7.602411 5.281116 5.338804 4.407890 2.190356 8 N 2.553866 5.228750 7.397040 2.729889 4.346032 9 N 9.345299 12.619924 13.031496 8.923524 10.065970 10 C 7.191934 5.809729 5.924093 3.986393 2.080445 11 C 6.560648 3.977833 5.030834 3.744493 1.345030 12 C 4.052730 3.006703 5.793419 2.422943 1.442018 13 C 4.016824 2.878994 4.879609 1.404568 2.474544 14 C 2.853690 2.985712 5.900255 2.441305 3.831318 15 C 3.744725 3.804172 5.649432 2.945058 5.024437 16 C 1.735699 4.199162 7.173288 2.923546 4.247551 17 C 1.715163 6.299902 9.521808 4.943126 5.870288 18 C 2.541923 6.308944 8.757196 4.029345 5.287234 19 C 8.184715 11.505385 12.141622 7.890482 9.068964 20 C 3.980243 7.582662 9.428242 4.687316 5.980278 21 C 4.700863 8.666014 10.766709 6.000064 6.952081 22 C 6.075455 9.886857 11.544490 6.878649 7.853970 23 C 6.760070 10.151437 11.118282 6.680706 7.907177 24 C 6.290421 9.249840 9.827574 5.533097 7.067656 25 C 4.973107 7.935834 8.912308 4.403716 6.056801 26 C 5.254103 2.376366 3.627589 2.356928 2.961220 27 C 6.423440 3.626838 2.351045 2.646229 3.574198 28 C 7.602110 4.082693 1.345856 4.032711 4.574782 29 C 7.847047 3.620509 2.355493 4.945426 5.050492 30 C 6.924625 2.347069 3.613778 4.796096 4.634356 31 C 5.592076 1.355991 4.072802 3.683832 3.627740 32 H 7.984310 6.884011 6.540496 4.705180 3.122399 33 H 6.735178 3.359733 4.835491 4.234703 2.133798 34 H 4.082474 4.770198 5.746516 0.978423 3.226004 35 H 2.858042 2.264373 6.243398 3.360864 4.107434 36 H 2.451463 7.211830 10.601493 6.004568 6.788774 37 H 4.427233 8.675054 11.297782 6.503505 7.195607 38 H 6.777359 10.748085 12.584946 7.897609 8.693804 39 H 7.115854 9.693480 9.665395 5.728351 7.407715 40 H 4.910987 7.321461 7.920180 3.569735 5.583948 41 H 6.562221 4.515097 2.593322 2.247240 3.692673 42 H 8.885877 4.508840 2.598926 5.990176 6.013275 43 H 7.365877 2.559652 4.513849 5.766151 5.371837 44 H 4.112567 2.312546 6.123377 3.364487 2.072793 45 H 3.470333 3.842721 6.736315 2.720305 2.045498 46 H 4.222267 4.647414 5.539231 2.601403 5.140878 47 H 3.518842 4.380669 6.627276 3.931909 5.938105 48 H 4.645735 3.477144 4.927388 3.335228 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380607 0.000000 9 N 9.068411 11.139882 7.617360 0.000000 10 C 1.321541 1.358160 5.697721 9.826964 0.000000 11 C 2.203607 1.321642 5.615924 11.226378 2.086229 12 C 2.429332 3.594722 3.342533 9.958028 3.465685 13 C 3.269802 4.340615 2.936963 9.934407 4.233513 14 C 4.597417 5.838521 2.467392 10.020241 5.689193 15 C 5.703168 6.831421 3.157243 10.328865 6.705205 16 C 4.703384 6.393437 1.304071 8.880263 5.960966 17 C 5.984667 7.994710 2.304952 7.760335 7.305162 18 C 5.194357 7.310560 1.376132 6.856446 6.497375 19 C 8.138204 10.270227 6.471681 1.163244 8.984147 20 C 5.559809 7.790014 2.454844 5.389723 6.779430 21 C 6.445880 8.704068 3.724363 4.831495 7.628926 22 C 7.158511 9.412145 4.867716 3.508887 8.229659 23 C 7.090994 9.290988 5.075290 2.592341 8.059496 24 C 6.293147 8.437395 4.238790 3.509739 7.255665 25 C 5.477147 7.648056 2.858158 4.832670 6.575333 26 C 3.964581 4.233879 4.395560 11.256472 4.548123 27 C 4.295330 4.257522 5.159177 11.407785 4.599859 28 C 5.361569 4.785060 6.514161 12.717356 5.413776 29 C 6.062368 5.263822 7.187358 13.814387 6.108315 30 C 5.833137 5.240331 6.663797 13.698329 6.068678 31 C 4.854138 4.745710 5.331745 12.485015 5.339368 32 H 2.100447 2.150474 6.321508 9.521525 1.081604 33 H 3.231117 2.150031 6.100526 12.171420 3.146382 34 H 3.231082 4.974768 1.877825 8.086145 4.341703 35 H 5.084066 6.088947 3.317827 10.925482 6.120037 36 H 6.847945 8.886474 3.348828 7.721687 8.157809 37 H 6.807893 9.029028 4.065805 5.637416 8.021758 38 H 7.978731 10.218771 5.828276 3.489238 9.021078 39 H 6.566761 8.585609 4.881135 3.491242 7.400348 40 H 5.096723 7.144575 2.510968 5.648938 6.162146 41 H 4.079317 4.321766 4.904916 10.593078 4.390205 42 H 7.000123 5.970295 8.263761 14.812611 6.916901 43 H 6.638023 5.933151 7.425972 14.616238 6.853798 44 H 3.261437 3.969497 4.054149 10.892015 4.124919 45 H 2.523508 4.200100 2.743277 9.134701 3.759602 46 H 5.587951 6.846487 2.960308 9.582365 6.570373 47 H 6.615420 7.835778 3.473627 10.542386 7.682449 48 H 6.030451 6.810523 4.158382 11.272828 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322343 1.554270 0.000000 14 C 4.742312 2.545381 1.562945 0.000000 15 C 5.810004 3.913924 2.553332 1.532988 0.000000 16 C 5.412311 2.952891 2.505849 1.501838 2.481118 17 C 7.160551 4.732100 4.781802 3.914735 4.692342 18 C 6.613921 4.330551 4.227248 3.662228 4.346128 19 C 10.268400 8.882166 8.852262 8.889932 9.229544 20 C 7.312348 5.297711 5.226335 4.916486 5.464771 21 C 8.287072 6.321766 6.462865 6.129969 6.764719 22 C 9.156632 7.397729 7.523693 7.324267 7.872982 23 C 9.157508 7.596262 7.556288 7.515288 7.904203 24 C 8.284980 6.770656 6.533835 6.570069 6.832347 25 C 7.320068 5.580445 5.285002 5.210184 5.524696 26 C 3.187395 2.502702 1.520221 2.534738 3.001855 27 C 3.552218 3.558089 2.529177 3.631828 3.688569 28 C 4.182583 4.690995 3.804189 4.784422 4.698678 29 C 4.496921 5.048153 4.346782 5.135736 5.139442 30 C 4.208234 4.366490 3.844374 4.425789 4.667765 31 C 3.559317 3.092205 2.557135 3.118705 3.626217 32 H 3.130730 4.452781 5.157872 6.593403 7.550276 33 H 1.080671 2.848672 3.522513 4.802876 5.820038 34 H 4.350576 2.660072 1.921381 2.476195 3.053749 35 H 4.867978 2.746270 2.170260 1.093125 2.158437 36 H 8.079440 5.685579 5.840666 4.953335 5.698100 37 H 8.528216 6.466924 6.754107 6.299299 7.053282 38 H 9.988644 8.252622 8.483749 8.258397 8.858911 39 H 8.540185 7.240218 6.881396 7.045742 7.166035 40 H 6.785541 5.114570 4.578954 4.582308 4.737118 41 H 3.852742 3.801179 2.722402 3.875239 3.838499 42 H 5.321146 6.093245 5.431090 6.189596 6.110981 43 H 4.874660 5.049284 4.694473 5.099542 5.381284 44 H 2.731124 1.090579 2.193336 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751612 4.186709 46 H 5.982838 4.209785 2.771396 2.166148 1.092356 47 H 6.773229 4.712258 3.507699 2.172657 1.092990 48 H 5.769090 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314641 5.205892 4.264119 1.429097 2.797384 24 C 5.531964 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760357 2.481851 3.717580 1.402858 26 C 3.850555 6.217556 5.716515 10.204963 6.706512 27 C 4.869223 7.215421 6.517950 10.423902 7.311294 28 C 6.129577 8.516499 7.877233 11.756445 8.695978 29 C 6.577049 8.976823 8.524915 12.813365 9.496713 30 C 5.864422 8.200834 7.933887 12.644180 9.045524 31 C 4.513500 6.829041 6.574369 11.408200 7.713341 32 H 6.750061 7.912170 7.014552 8.774504 7.084399 33 H 5.677944 7.566259 7.154218 11.183172 8.003301 34 H 2.417687 4.136964 3.113552 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824537 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026580 2.681056 4.593855 2.152746 41 H 4.889913 7.112160 6.239026 9.652590 6.843390 42 H 7.644922 10.048369 9.604957 13.828770 10.569448 43 H 6.509399 8.763858 8.638423 13.543821 9.826001 44 H 3.362191 5.082791 4.954847 9.800179 6.064189 45 H 2.556702 3.870131 3.483909 8.044568 4.413732 46 H 2.756317 4.798902 4.170233 8.520043 5.051938 47 H 2.703364 4.533284 4.421760 9.433929 5.597708 48 H 3.435156 5.727179 5.397664 10.191037 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969129 9.001201 8.951523 7.851816 6.651568 27 C 8.629582 9.523763 9.272719 8.061656 6.992807 28 C 10.015887 10.908198 10.631950 9.400236 8.358343 29 C 10.781468 11.774893 11.625486 10.447697 9.322473 30 C 10.267534 11.364184 11.378696 10.293608 9.075451 31 C 8.911665 10.034848 10.111945 9.078064 7.825086 32 H 7.842157 8.271946 7.995013 7.246006 6.760616 33 H 9.008452 9.964271 10.021278 9.128907 8.081789 34 H 5.033257 5.923276 5.770246 4.663022 3.473501 35 H 6.797716 8.063964 8.383911 7.524651 6.151383 36 H 2.939979 4.261400 5.278703 5.289909 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877897 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177817 8.955696 8.572889 7.310726 6.345551 42 H 11.860112 12.841123 12.662309 11.464766 10.363033 43 H 11.002491 12.152007 12.249439 11.209527 9.957841 44 H 7.009837 8.164824 8.485271 7.726517 6.497993 45 H 5.332674 6.430657 6.739302 6.041343 4.860192 46 H 6.416357 7.395330 7.257585 6.091045 4.863685 47 H 6.811940 7.961173 8.093212 7.110824 5.799062 48 H 7.819025 8.911515 8.890395 7.765936 6.489642 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422693 6.202822 6.990157 7.062978 33 H 3.023761 3.494113 3.862158 3.852106 3.419349 34 H 3.192818 3.612050 4.998762 5.878702 5.632394 35 H 2.761174 4.047407 5.008482 5.061353 4.101098 36 H 7.271915 8.291043 9.587808 10.018602 9.198265 37 H 8.272821 9.075223 10.448456 11.099833 10.460962 38 H 9.976799 10.542753 11.928113 12.766011 12.310992 39 H 8.078126 8.101685 9.384565 10.524636 10.513308 40 H 5.842190 6.070953 7.414477 8.425336 8.267205 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736703 3.973918 4.903727 4.955801 4.027116 45 H 3.453104 4.465717 5.684367 6.108041 5.412631 46 H 3.330249 3.685964 4.787275 5.492698 5.259215 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665282 3.207410 3.967531 4.284915 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375212 0.000000 33 H 2.970142 4.162347 0.000000 34 H 4.428718 4.969352 4.922951 0.000000 35 H 2.821323 7.100267 4.720832 3.481763 0.000000 36 H 7.828061 8.716039 8.491585 5.176624 5.218848 37 H 9.081385 8.303365 9.184873 5.562239 6.814864 38 H 10.966958 9.020313 10.801455 6.945581 8.936778 39 H 9.376427 7.299131 9.407923 4.962582 8.061071 40 H 7.075008 6.415116 7.504594 2.705062 5.604126 41 H 3.371173 5.063765 4.074941 3.175284 4.530896 42 H 3.392059 7.749073 4.614324 6.934013 6.070666 43 H 2.137670 7.868338 3.948387 6.553171 4.571862 44 H 2.794449 5.162733 2.689578 3.640506 2.568621 45 H 4.095210 4.609909 3.795314 2.551383 3.053843 46 H 4.260978 7.304632 6.152235 2.619821 3.063715 47 H 4.434543 8.526433 6.747291 3.867973 2.518158 48 H 3.081187 7.766450 5.620261 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324946 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303759 4.963535 4.307103 0.000000 40 H 4.756819 4.301846 4.962572 2.478179 0.000000 41 H 8.187375 8.734819 9.995712 7.248869 5.381751 42 H 11.086739 12.184366 13.836690 11.499565 9.446317 43 H 9.712734 11.112608 13.068039 11.481100 9.189811 44 H 5.968987 7.012519 8.966042 8.252791 6.073924 45 H 4.769151 5.426134 7.242947 6.626426 4.572955 46 H 5.815110 6.862374 8.426554 6.310634 3.969448 47 H 5.433243 7.012687 8.901423 7.516271 5.117762 48 H 6.732370 8.112311 9.908609 8.019873 5.635960 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952273 4.506306 0.000000 45 H 4.540445 7.163625 6.065941 1.773424 0.000000 46 H 3.524192 6.456852 6.094370 4.759445 4.398747 47 H 4.917297 6.927236 6.016207 4.914886 4.843463 48 H 3.562544 5.190040 4.588581 4.421625 4.744384 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594411717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050437574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000011 0.000005 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3617 722. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000321 -0.000003042 -0.000002008 2 9 -0.000000547 -0.000001483 -0.000001091 3 9 0.000002231 0.000002845 0.000001332 4 8 0.000000599 0.000000993 0.000000113 5 7 -0.000002232 0.000001227 0.000001227 6 7 -0.000002145 0.000000958 0.000001064 7 7 -0.000002828 0.000002519 0.000002253 8 7 0.000000173 -0.000000928 -0.000000695 9 7 -0.000000007 0.000001786 0.000001101 10 6 -0.000002913 0.000002454 0.000002239 11 6 -0.000002216 0.000000548 0.000000968 12 6 -0.000001500 -0.000000362 0.000000270 13 6 0.000000168 0.000000056 -0.000000118 14 6 0.000000723 -0.000001459 -0.000000906 15 6 0.000002418 -0.000001000 -0.000001186 16 6 0.000000724 -0.000001707 -0.000001038 17 6 -0.000000424 -0.000002729 -0.000001594 18 6 0.000000238 -0.000001417 -0.000001165 19 6 0.000000126 0.000001141 0.000000829 20 6 -0.000000015 -0.000000839 -0.000000520 21 6 -0.000000749 -0.000001222 -0.000000737 22 6 -0.000000717 -0.000000631 -0.000000232 23 6 -0.000000044 0.000000558 0.000000321 24 6 0.000000742 0.000001022 0.000000449 25 6 0.000000653 0.000000333 0.000000071 26 6 0.000000778 0.000000197 0.000000167 27 6 0.000001179 0.000001384 0.000000702 28 6 0.000001476 0.000001773 0.000000897 29 6 0.000001224 0.000001058 0.000000401 30 6 0.000000502 -0.000000057 -0.000000139 31 6 0.000000184 -0.000000334 -0.000000270 32 1 -0.000003041 0.000003087 0.000002671 33 1 -0.000002289 0.000000783 0.000001004 34 1 0.000000441 0.000000477 0.000000170 35 1 0.000000384 -0.000002009 -0.000001332 36 1 -0.000000802 -0.000003356 -0.000001921 37 1 -0.000001416 -0.000002111 -0.000001040 38 1 -0.000001340 -0.000000956 -0.000000305 39 1 0.000001352 0.000001860 0.000000907 40 1 0.000001330 0.000000685 0.000000150 41 1 0.000001519 0.000001956 0.000000962 42 1 0.000001444 0.000001385 0.000000585 43 1 0.000000215 -0.000000641 -0.000000484 44 1 -0.000001774 -0.000001025 -0.000000158 45 1 -0.000001672 -0.000000643 -0.000000034 46 1 0.000002733 -0.000000357 -0.000000863 47 1 0.000002770 -0.000001902 -0.000001855 48 1 0.000002666 -0.000000873 -0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003356 RMS 0.000001393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000548 RMS 0.000000097 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 22 DE= 6.14D-11 DEPred=-1.69D-11 R=-3.63D+00 Trust test=-3.63D+00 RLast= 5.01D-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 --- 0.00249 0.00295 0.00327 0.00423 0.00815 Eigenvalues --- 0.00900 0.01066 0.01366 0.01543 0.01652 Eigenvalues --- 0.01804 0.01888 0.02048 0.02064 0.02124 Eigenvalues --- 0.02132 0.02150 0.02170 0.02172 0.02181 Eigenvalues --- 0.02194 0.02202 0.02205 0.02217 0.02225 Eigenvalues --- 0.02231 0.02241 0.02244 0.02284 0.02398 Eigenvalues --- 0.02478 0.02536 0.02612 0.03237 0.04558 Eigenvalues --- 0.04798 0.04864 0.05148 0.05491 0.05555 Eigenvalues --- 0.05638 0.05934 0.06132 0.06703 0.06818 Eigenvalues --- 0.07622 0.08460 0.08467 0.09486 0.12452 Eigenvalues --- 0.14956 0.15529 0.15753 0.15898 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16034 0.16053 0.16142 0.16709 0.18233 Eigenvalues --- 0.19202 0.19653 0.20502 0.22042 0.22096 Eigenvalues --- 0.22564 0.22938 0.23337 0.23559 0.23909 Eigenvalues --- 0.24200 0.24675 0.24857 0.24971 0.25012 Eigenvalues --- 0.25103 0.25275 0.25809 0.25846 0.26436 Eigenvalues --- 0.28092 0.28855 0.29732 0.30172 0.30496 Eigenvalues --- 0.31618 0.33298 0.34446 0.34464 0.34531 Eigenvalues --- 0.34638 0.34786 0.34864 0.34969 0.35303 Eigenvalues --- 0.35362 0.35387 0.35412 0.35427 0.35447 Eigenvalues --- 0.35685 0.35895 0.35922 0.36506 0.36851 Eigenvalues --- 0.40525 0.41214 0.41700 0.41870 0.42295 Eigenvalues --- 0.43084 0.43767 0.45352 0.45743 0.46352 Eigenvalues --- 0.46600 0.46846 0.46986 0.47173 0.47377 Eigenvalues --- 0.47763 0.47847 0.49204 0.50360 0.52224 Eigenvalues --- 0.52424 0.54105 0.54191 0.56065 0.59392 Eigenvalues --- 0.64136 0.67447 1.26552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.52531575D-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= 2.49224790D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 -0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 -0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 -0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 -0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94252 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91712 A22 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91084 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 -0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91428 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 -0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 -0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.743384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995852 7.981719 6.703365 2 9 0 -2.019122 10.795492 2.824710 3 9 0 2.458097 9.483305 0.049517 4 8 0 1.048858 8.394398 4.501523 5 7 0 1.084619 11.154930 5.098716 6 7 0 2.103609 10.869120 5.935395 7 7 0 2.711660 12.476435 4.463091 8 7 0 -0.528919 7.361622 6.475427 9 7 0 3.815433 4.270364 11.915549 10 6 0 3.051761 11.688493 5.515744 11 6 0 1.465390 12.105466 4.226592 12 6 0 -0.144983 10.402901 5.142853 13 6 0 -0.085086 9.167218 4.201972 14 6 0 -1.387789 8.320210 4.370319 15 6 0 -1.375319 7.097893 3.445204 16 6 0 -1.519083 7.872608 5.797881 17 6 0 -2.201540 7.295832 8.059982 18 6 0 -0.887853 7.036258 7.763467 19 6 0 3.017119 4.742027 11.213148 20 6 0 0.112476 6.452948 8.663848 21 6 0 -0.089576 6.420049 10.051924 22 6 0 0.857708 5.856814 10.892158 23 6 0 2.035654 5.320764 10.350532 24 6 0 2.253411 5.355811 8.965944 25 6 0 1.296629 5.918319 8.134732 26 6 0 0.059697 9.645616 2.766268 27 6 0 1.200293 9.326762 2.029627 28 6 0 1.345766 9.805277 0.735360 29 6 0 0.387838 10.604189 0.126929 30 6 0 -0.755480 10.928777 0.851345 31 6 0 -0.898596 10.448959 2.144234 32 1 0 4.022054 11.722461 5.992447 33 1 0 0.811003 12.491633 3.458151 34 1 0 0.855568 7.946886 5.349865 35 1 0 -2.243421 8.954083 4.123295 36 1 0 -2.739609 7.103049 8.977556 37 1 0 -0.985888 6.854357 10.483506 38 1 0 0.697880 5.836624 11.965254 39 1 0 3.166223 4.940423 8.551277 40 1 0 1.456575 5.940879 7.062130 41 1 0 1.970592 8.710530 2.476547 42 1 0 0.536244 10.961479 -0.886379 43 1 0 -1.537082 11.549962 0.426747 44 1 0 -0.973291 11.057955 4.870506 45 1 0 -0.280327 10.077088 6.175396 46 1 0 -0.495818 6.482841 3.648751 47 1 0 -2.271335 6.491217 3.599238 48 1 0 -1.345539 7.410971 2.398313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890325 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623644 4.241398 4.795001 0.000000 5 N 5.412431 3.864389 5.493194 2.824616 0.000000 6 N 5.910276 5.165142 6.057202 3.048399 1.349096 7 N 7.602433 5.281114 5.338798 4.407881 2.190356 8 N 2.553866 5.228757 7.397035 2.729891 4.346035 9 N 9.345299 12.619931 13.031494 8.923529 10.065972 10 C 7.191956 5.809730 5.924097 3.986393 2.080445 11 C 6.560669 3.977830 5.030820 3.744478 1.345030 12 C 4.052749 3.006711 5.793423 2.422941 1.442018 13 C 4.016831 2.878996 4.879608 1.404568 2.474542 14 C 2.853690 2.985717 5.900251 2.441304 3.831317 15 C 3.744715 3.804173 5.649422 2.945058 5.024434 16 C 1.735699 4.199171 7.173284 2.923547 4.247556 17 C 1.715163 6.299918 9.521807 4.943133 5.870313 18 C 2.541923 6.308956 8.757194 4.029351 5.287249 19 C 8.184716 11.505393 12.141618 7.890487 9.068968 20 C 3.980243 7.582672 9.428239 4.687321 5.980289 21 C 4.700861 8.666041 10.766723 6.000086 6.952129 22 C 6.075453 9.886880 11.544503 6.878669 7.854011 23 C 6.760071 10.151446 11.118279 6.680711 7.907183 24 C 6.290423 9.249834 9.827552 5.533083 7.067624 25 C 4.973110 7.935827 8.912286 4.403698 6.056768 26 C 5.254109 2.376367 3.627589 2.356926 2.961217 27 C 6.423441 3.626838 2.351045 2.646225 3.574196 28 C 7.602111 4.082693 1.345856 4.032707 4.574782 29 C 7.847052 3.620508 2.355493 4.945422 5.050493 30 C 6.924634 2.347068 3.613778 4.796094 4.634357 31 C 5.592086 1.355991 4.072802 3.683831 3.627740 32 H 7.984332 6.884013 6.540504 4.705184 3.122399 33 H 6.735198 3.359725 4.835467 4.234683 2.133798 34 H 4.082476 4.770200 5.746510 0.978423 3.226001 35 H 2.858042 2.264380 6.243398 3.360864 4.107435 36 H 2.451461 7.211847 10.601493 6.004576 6.788804 37 H 4.427230 8.675095 11.297811 6.503540 7.195686 38 H 6.777357 10.748117 12.584969 7.897637 8.693866 39 H 7.115857 9.693462 9.665358 5.728322 7.407655 40 H 4.910992 7.321439 7.920138 3.569691 5.583876 41 H 6.562219 4.515097 2.593322 2.247235 3.692670 42 H 8.885882 4.508840 2.598926 5.990173 6.013277 43 H 7.365888 2.559652 4.513849 5.766149 5.371839 44 H 4.112584 2.312559 6.123388 3.364486 2.072794 45 H 3.470360 3.842734 6.736315 2.720299 2.045497 46 H 4.222259 4.647414 5.539214 2.601402 5.140874 47 H 3.518824 4.380672 6.627265 3.931908 5.938104 48 H 4.645725 3.477141 4.927379 3.335230 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418640 6.380608 0.000000 9 N 9.068415 11.139885 7.617361 0.000000 10 C 1.321541 1.358160 5.697725 9.826970 0.000000 11 C 2.203607 1.321642 5.615922 11.226379 2.086229 12 C 2.429331 3.594722 3.342534 9.958028 3.465684 13 C 3.269803 4.340610 2.936965 9.934410 4.233514 14 C 4.597418 5.838518 2.467393 10.020242 5.689194 15 C 5.703169 6.831413 3.157246 10.328870 6.705206 16 C 4.703391 6.393440 1.304071 8.880263 5.960973 17 C 5.984694 7.994736 2.304952 7.760336 7.305189 18 C 5.194374 7.310574 1.376133 6.856446 6.497392 19 C 8.138210 10.270232 6.471682 1.163244 8.984154 20 C 5.559823 7.790026 2.454844 5.389724 6.779446 21 C 6.445937 8.704125 3.724367 4.831495 7.628986 22 C 7.158560 9.412196 4.867720 3.508887 8.229713 23 C 7.091002 9.290994 5.075291 2.592341 8.059505 24 C 6.293111 8.437356 4.238787 3.509740 7.255626 25 C 5.477110 7.648016 2.858154 4.832671 6.575295 26 C 3.964581 4.233870 4.395561 11.256475 4.548122 27 C 4.295331 4.257513 5.159175 11.407785 4.599861 28 C 5.361571 4.785053 6.514159 12.717356 5.413778 29 C 6.062370 5.263816 7.187358 13.814388 6.108317 30 C 5.833139 5.240325 6.663800 13.698332 6.068679 31 C 4.854139 4.745704 5.331749 12.485019 5.339367 32 H 2.100447 2.150474 6.321514 9.521532 1.081604 33 H 3.231117 2.150031 6.100521 12.171419 3.146382 34 H 3.231083 4.974762 1.877826 8.086150 4.341705 35 H 5.084067 6.088945 3.317827 10.925482 6.120038 36 H 6.847977 8.886507 3.348829 7.721689 8.157843 37 H 6.807983 9.029121 4.065813 5.637415 8.021854 38 H 7.978803 10.218848 5.828281 3.489238 9.021159 39 H 6.566691 8.585533 4.881130 3.491243 7.400271 40 H 5.096640 7.144490 2.510960 5.648938 6.162061 41 H 4.079318 4.321757 4.904911 10.593077 4.390207 42 H 7.000126 5.970290 8.263760 14.812611 6.916904 43 H 6.638025 5.933148 7.425976 14.616242 6.853799 44 H 3.261435 3.969500 4.054147 10.892010 4.124918 45 H 2.523503 4.200100 2.743278 9.134695 3.759598 46 H 5.587951 6.846476 2.960312 9.582373 6.570372 47 H 6.615421 7.835772 3.473627 10.542389 7.682449 48 H 6.030453 6.810514 4.158385 11.272836 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322332 1.554270 0.000000 14 C 4.742304 2.545383 1.562945 0.000000 15 C 5.809990 3.913926 2.553332 1.532989 0.000000 16 C 5.412312 2.952896 2.505851 1.501839 2.481117 17 C 7.160575 4.732119 4.781810 3.914736 4.692334 18 C 6.613933 4.330561 4.227253 3.662229 4.346126 19 C 10.268402 8.882166 8.852265 8.889934 9.229549 20 C 7.312358 5.297718 5.226340 4.916487 5.464771 21 C 8.287121 6.321800 6.462886 6.129976 6.764714 22 C 9.156675 7.397757 7.523711 7.324272 7.872980 23 C 9.157512 7.596264 7.556292 7.515290 7.904207 24 C 8.284943 6.770631 6.533822 6.570066 6.832357 25 C 7.320029 5.580418 5.284987 5.210181 5.524705 26 C 3.187379 2.502704 1.520221 2.534738 3.001852 27 C 3.552200 3.558091 2.529177 3.631825 3.688562 28 C 4.182569 4.690999 3.804189 4.784420 4.698669 29 C 4.496909 5.048159 4.346783 5.135735 5.139434 30 C 4.208224 4.366496 3.844375 4.425790 4.667760 31 C 3.559306 3.092211 2.557136 3.118707 3.626215 32 H 3.130729 4.452780 5.157875 6.593406 7.550279 33 H 1.080671 2.848672 3.522497 4.802864 5.820018 34 H 4.350564 2.660068 1.921379 2.476193 3.053749 35 H 4.867974 2.746273 2.170259 1.093125 2.158437 36 H 8.079471 5.685601 5.840675 4.953335 5.698090 37 H 8.528299 6.466983 6.754143 6.299310 7.053273 38 H 9.988711 8.252664 8.483776 8.258405 8.858906 39 H 8.540116 7.240173 6.881370 7.045736 7.166049 40 H 6.785462 5.114514 4.578918 4.582300 4.737136 41 H 3.852724 3.801179 2.722401 3.875234 3.838491 42 H 5.321137 6.093252 5.431090 6.189595 6.110972 43 H 4.874654 5.049291 4.694474 5.099544 5.381280 44 H 2.731130 1.090579 2.193338 2.813759 4.227907 45 H 3.310541 1.091154 2.181831 2.751616 4.186712 46 H 5.982821 4.209785 2.771395 2.166148 1.092356 47 H 6.773218 4.712260 3.507699 2.172657 1.092990 48 H 5.769074 4.233849 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717022 3.032362 2.500799 3.716956 1.403091 22 C 5.971953 4.410328 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797385 24 C 5.531962 4.942776 3.759972 2.451511 2.424577 25 C 4.148295 3.760361 2.481851 3.717580 1.402858 26 C 3.850556 6.217563 5.716520 10.204966 6.706516 27 C 4.869220 7.215423 6.517950 10.423901 7.311295 28 C 6.129575 8.516501 7.877233 11.756444 8.695978 29 C 6.577050 8.976828 8.524918 12.813365 9.496716 30 C 5.864425 8.200843 7.933893 12.644183 9.045529 31 C 4.513505 6.829052 6.574376 11.408204 7.713348 32 H 6.750068 7.912197 7.014570 8.774513 7.084416 33 H 5.677943 7.566282 7.154228 11.183172 8.003308 34 H 2.417686 4.136969 3.113556 7.022928 3.710326 35 H 2.120965 4.271892 4.332028 9.781653 5.694080 36 H 3.491738 1.081030 2.215282 6.611522 2.942012 37 H 4.824543 2.747031 2.727877 4.584581 2.163028 38 H 6.862700 5.078097 4.648515 2.672579 3.409082 39 H 6.175029 5.882363 4.631274 2.673416 3.409659 40 H 3.766224 4.026588 2.681057 4.593854 2.152746 41 H 4.889909 7.112159 6.239024 9.652588 6.843388 42 H 7.644922 10.048374 9.604959 13.828770 10.569449 43 H 6.509404 8.763870 8.638431 13.543825 9.826007 44 H 3.362194 5.082806 4.954853 9.800175 6.064191 45 H 2.556710 3.870156 3.483921 8.044563 4.413738 46 H 2.756317 4.798896 4.170233 8.520051 5.051941 47 H 2.703361 4.533268 4.421753 9.433931 5.597704 48 H 3.435156 5.727172 5.397663 10.191044 6.503887 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969150 9.001219 8.951526 7.851802 6.651553 27 C 8.629600 9.523779 9.272719 8.061638 6.992787 28 C 10.015905 10.908213 10.631949 9.400218 8.358323 29 C 10.781488 11.774910 11.625487 10.447681 9.322456 30 C 10.267556 11.364203 11.378699 10.293595 9.075438 31 C 8.911688 10.034868 10.111950 9.078053 7.825074 32 H 7.842221 8.272005 7.995025 7.245966 6.760576 33 H 9.008497 9.964310 10.021280 9.128871 8.081751 34 H 5.033278 5.923295 5.770251 4.663010 3.473486 35 H 6.797722 8.063968 8.383912 7.524647 6.151377 36 H 2.939971 4.261396 5.278707 5.289917 4.290123 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177832 8.955709 8.572887 7.310705 6.345528 42 H 11.860131 12.841140 12.662309 11.464748 10.363015 43 H 11.002514 12.152028 12.249444 11.209516 9.957829 44 H 7.009865 8.164846 8.485269 7.726491 6.497966 45 H 5.332710 6.430684 6.739299 6.041312 4.860160 46 H 6.416354 7.395328 7.257592 6.091059 4.863699 47 H 6.811923 7.961160 8.093213 7.110838 5.799076 48 H 7.819024 8.911516 8.890401 7.765945 6.489651 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444984 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397609 1.386460 32 H 5.515595 5.422697 6.202828 6.990162 7.062980 33 H 3.023736 3.494086 3.862133 3.852085 3.419331 34 H 3.192815 3.612045 4.998757 5.878698 5.632391 35 H 2.761176 4.047407 5.008483 5.061355 4.101103 36 H 7.271923 8.291045 9.587811 10.018608 9.198275 37 H 8.272856 9.075254 10.448488 11.099868 10.461000 38 H 9.976826 10.542778 11.928139 12.766039 12.311022 39 H 8.078098 8.101652 9.384531 10.524605 10.513281 40 H 5.842156 6.070912 7.414437 8.425300 8.267174 41 H 2.147055 1.082977 2.149561 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165481 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736710 3.973926 4.903739 4.955815 4.027131 45 H 3.453105 4.465716 5.684369 6.108046 5.412639 46 H 3.330243 3.685952 4.787260 5.492685 5.259206 47 H 4.009711 4.749336 5.680512 6.003722 5.435133 48 H 2.665280 3.207405 3.967523 4.284907 3.887961 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970122 4.162347 0.000000 34 H 4.428717 4.969357 4.922935 0.000000 35 H 2.821328 7.100269 4.720825 3.481760 0.000000 36 H 7.828073 8.716073 8.491614 5.176630 5.218848 37 H 9.081423 8.303465 9.184951 5.562270 6.814875 38 H 10.966987 9.020402 10.801516 6.945606 8.936785 39 H 9.376402 7.299048 9.407857 4.962558 8.061063 40 H 7.074979 6.415029 7.504520 2.705019 5.604117 41 H 3.371173 5.063772 4.074916 3.175278 4.530894 42 H 3.392059 7.749078 4.614305 6.934009 6.070668 43 H 2.137670 7.868340 3.948375 6.553169 4.571867 44 H 2.794461 5.162731 2.689588 3.640502 2.568624 45 H 4.095217 4.609903 3.795319 2.551376 3.053849 46 H 4.260973 7.304635 6.152210 2.619821 3.063714 47 H 4.434543 8.526436 6.747274 3.867970 2.518159 48 H 3.081183 7.766454 5.620237 3.720718 2.482529 36 37 38 39 40 36 H 0.000000 37 H 2.324924 0.000000 38 H 4.727209 2.463013 0.000000 39 H 6.303770 4.963535 4.307103 0.000000 40 H 4.756832 4.301846 4.962571 2.478178 0.000000 41 H 8.187375 8.734847 9.995734 7.248833 5.381706 42 H 11.086745 12.184401 13.836718 11.499533 9.446282 43 H 9.712746 11.112647 13.068070 11.481075 9.189783 44 H 5.969004 7.012572 8.966078 8.252747 6.073873 45 H 4.769180 5.426199 7.242989 6.626375 4.572894 46 H 5.815102 6.862366 8.426549 6.310654 3.969473 47 H 5.433224 7.012660 8.901402 7.516295 5.117794 48 H 6.732361 8.112307 9.908607 8.019886 5.635975 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523747 0.000000 44 H 4.461826 5.952288 4.506321 0.000000 45 H 4.540441 7.163630 6.065950 1.773424 0.000000 46 H 3.524179 6.456838 6.094363 4.759446 4.398747 47 H 4.917289 6.927229 6.016205 4.914889 4.843467 48 H 3.562541 5.190031 4.588574 4.421629 4.744388 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9590913517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9046939266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000031 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3569 1027. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1829. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000244 -0.000003094 -0.000002002 2 9 -0.000000241 -0.000001572 -0.000000825 3 9 0.000002290 0.000002851 0.000001304 4 8 0.000000686 0.000000593 0.000000392 5 7 -0.000001696 0.000000407 0.000000343 6 7 -0.000002468 0.000002250 0.000002074 7 7 -0.000002749 0.000002209 0.000001998 8 7 0.000000342 -0.000000738 -0.000000630 9 7 -0.000000028 0.000001822 0.000001057 10 6 -0.000002500 0.000001728 0.000001885 11 6 -0.000002729 0.000001679 0.000001890 12 6 -0.000001588 -0.000000782 -0.000000208 13 6 0.000000184 0.000000037 -0.000000245 14 6 0.000000698 -0.000001368 -0.000000962 15 6 0.000002428 -0.000000961 -0.000001097 16 6 0.000000468 -0.000001695 -0.000001273 17 6 -0.000000515 -0.000002552 -0.000001727 18 6 0.000000054 -0.000001631 -0.000001080 19 6 0.000000211 0.000001047 0.000000935 20 6 0.000000022 -0.000000827 -0.000000339 21 6 -0.000000812 -0.000001199 -0.000000776 22 6 -0.000000570 -0.000000634 -0.000000241 23 6 -0.000000220 0.000000658 0.000000337 24 6 0.000000762 0.000000948 0.000000402 25 6 0.000000778 0.000000277 0.000000065 26 6 0.000000259 0.000000268 0.000000064 27 6 0.000001377 0.000001429 0.000000510 28 6 0.000001411 0.000001746 0.000001075 29 6 0.000001235 0.000001117 0.000000323 30 6 0.000000614 -0.000000061 -0.000000226 31 6 -0.000000066 -0.000000479 -0.000000063 32 1 -0.000003011 0.000003101 0.000002640 33 1 -0.000002287 0.000000822 0.000001035 34 1 0.000000636 0.000000351 0.000000367 35 1 0.000000328 -0.000001879 -0.000001376 36 1 -0.000000648 -0.000003320 -0.000002003 37 1 -0.000001358 -0.000002069 -0.000001057 38 1 -0.000001316 -0.000000923 -0.000000305 39 1 0.000001345 0.000001806 0.000000916 40 1 0.000001295 0.000000639 0.000000119 41 1 0.000001488 0.000001993 0.000000915 42 1 0.000001432 0.000001396 0.000000600 43 1 0.000000203 -0.000000639 -0.000000474 44 1 -0.000001919 -0.000000918 -0.000000391 45 1 -0.000001731 -0.000000642 -0.000000019 46 1 0.000002734 -0.000000394 -0.000000879 47 1 0.000002749 -0.000001935 -0.000001876 48 1 0.000002666 -0.000000863 -0.000001171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000001397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000695 RMS 0.000000116 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 23 DE= -2.09D-11 DEPred=-2.74D-11 R= 7.63D-01 Trust test= 7.63D-01 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00247 0.00310 0.00325 0.00460 0.00808 Eigenvalues --- 0.00888 0.01054 0.01366 0.01525 0.01652 Eigenvalues --- 0.01804 0.01888 0.02047 0.02064 0.02124 Eigenvalues --- 0.02132 0.02155 0.02170 0.02177 0.02181 Eigenvalues --- 0.02195 0.02202 0.02206 0.02217 0.02226 Eigenvalues --- 0.02231 0.02242 0.02244 0.02283 0.02431 Eigenvalues --- 0.02476 0.02540 0.02684 0.03228 0.04559 Eigenvalues --- 0.04799 0.04875 0.05149 0.05498 0.05547 Eigenvalues --- 0.05639 0.05952 0.06278 0.06694 0.06797 Eigenvalues --- 0.07503 0.08458 0.08471 0.09474 0.12433 Eigenvalues --- 0.14787 0.15545 0.15747 0.15895 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16009 Eigenvalues --- 0.16035 0.16049 0.16138 0.16691 0.18255 Eigenvalues --- 0.19198 0.19670 0.20720 0.22046 0.22156 Eigenvalues --- 0.22664 0.22939 0.23334 0.23559 0.23916 Eigenvalues --- 0.24206 0.24681 0.24875 0.24969 0.25017 Eigenvalues --- 0.25101 0.25288 0.25831 0.25881 0.26390 Eigenvalues --- 0.27932 0.28833 0.29687 0.30172 0.30465 Eigenvalues --- 0.31539 0.33295 0.34440 0.34461 0.34535 Eigenvalues --- 0.34637 0.34769 0.34845 0.34968 0.35301 Eigenvalues --- 0.35361 0.35387 0.35413 0.35427 0.35449 Eigenvalues --- 0.35686 0.35894 0.35925 0.36484 0.36875 Eigenvalues --- 0.40708 0.41233 0.41676 0.41945 0.42303 Eigenvalues --- 0.43043 0.43675 0.45353 0.45732 0.46306 Eigenvalues --- 0.46551 0.46854 0.46979 0.47088 0.47378 Eigenvalues --- 0.47761 0.47843 0.49083 0.50414 0.52178 Eigenvalues --- 0.52399 0.54056 0.54174 0.56038 0.59385 Eigenvalues --- 0.64060 0.67447 1.26594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.17764448D-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= 2.46683401D-03 Quartic linear search produced a step of -0.28346. Iteration 1 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 -0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 -0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 -0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 -0.00000 0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 -0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 0.00000 -0.00000 0.00000 0.00000 2.93715 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 -0.00000 0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 -0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 -0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 -0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 -0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 -0.00000 0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 -0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 -0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 0.00000 -0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 -0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 -0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 0.00000 -0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94252 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 -0.00000 0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 -0.00000 -0.00000 0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 0.00000 -0.00000 -0.00000 -0.00000 1.89806 A21 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.884406D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981723 6.703365 2 9 0 -2.019121 10.795491 2.824713 3 9 0 2.458095 9.483305 0.049513 4 8 0 1.048857 8.394394 4.501522 5 7 0 1.084618 11.154928 5.098719 6 7 0 2.103603 10.869121 5.935406 7 7 0 2.711666 12.476427 4.463097 8 7 0 -0.528919 7.361622 6.475426 9 7 0 3.815436 4.270369 11.915548 10 6 0 3.051760 11.688487 5.515754 11 6 0 1.465395 12.105463 4.226596 12 6 0 -0.144984 10.402898 5.142850 13 6 0 -0.085086 9.167215 4.201970 14 6 0 -1.387790 8.320209 4.370317 15 6 0 -1.375323 7.097892 3.445202 16 6 0 -1.519083 7.872608 5.797880 17 6 0 -2.201538 7.295839 8.059983 18 6 0 -0.887852 7.036260 7.763466 19 6 0 3.017121 4.742030 11.213148 20 6 0 0.112477 6.452951 8.663847 21 6 0 -0.089579 6.420044 10.051923 22 6 0 0.857706 5.856809 10.892157 23 6 0 2.035656 5.320767 10.350532 24 6 0 2.253416 5.355821 8.965944 25 6 0 1.296634 5.918329 8.134732 26 6 0 0.059696 9.645613 2.766266 27 6 0 1.200292 9.326759 2.029624 28 6 0 1.345764 9.805276 0.735357 29 6 0 0.387837 10.604190 0.126928 30 6 0 -0.755480 10.928778 0.851346 31 6 0 -0.898597 10.448958 2.144234 32 1 0 4.022052 11.722454 5.992461 33 1 0 0.811012 12.491631 3.458152 34 1 0 0.855568 7.946883 5.349864 35 1 0 -2.243421 8.954084 4.123294 36 1 0 -2.739606 7.103060 8.977558 37 1 0 -0.985894 6.854345 10.483505 38 1 0 0.697875 5.836614 11.965252 39 1 0 3.166230 4.940438 8.551277 40 1 0 1.456582 5.940893 7.062131 41 1 0 1.970590 8.710526 2.476542 42 1 0 0.536242 10.961481 -0.886379 43 1 0 -1.537083 11.549964 0.426749 44 1 0 -0.973291 11.057953 4.870501 45 1 0 -0.280332 10.077086 6.175392 46 1 0 -0.495822 6.482840 3.648747 47 1 0 -2.271340 6.491217 3.599238 48 1 0 -1.345547 7.410970 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890320 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623643 4.241397 4.795003 0.000000 5 N 5.412425 3.864387 5.493199 2.824619 0.000000 6 N 5.910267 5.165141 6.057218 3.048408 1.349096 7 N 7.602428 5.281116 5.338802 4.407880 2.190356 8 N 2.553866 5.228753 7.397036 2.729889 4.346032 9 N 9.345300 12.619927 13.031495 8.923527 10.065967 10 C 7.191948 5.809731 5.924108 3.986394 2.080445 11 C 6.560665 3.977833 5.030824 3.744479 1.345030 12 C 4.052745 3.006705 5.793423 2.422942 1.442018 13 C 4.016830 2.878994 4.879608 1.404568 2.474544 14 C 2.853690 2.985715 5.900252 2.441304 3.831318 15 C 3.744715 3.804172 5.649424 2.945060 5.024437 16 C 1.735699 4.199167 7.173284 2.923547 4.247553 17 C 1.715163 6.299912 9.521807 4.943130 5.870304 18 C 2.541923 6.308951 8.757194 4.029349 5.287243 19 C 8.184717 11.505388 12.141620 7.890485 9.068962 20 C 3.980243 7.582668 9.428240 4.687319 5.980283 21 C 4.700861 8.666039 10.766727 6.000087 6.952128 22 C 6.075453 9.886878 11.544506 6.878669 7.854010 23 C 6.760072 10.151441 11.118280 6.680709 7.907177 24 C 6.290424 9.249827 9.827551 5.533078 7.067614 25 C 4.973111 7.935820 8.912284 4.403692 6.056756 26 C 5.254108 2.376366 3.627589 2.356927 2.961221 27 C 6.423440 3.626838 2.351045 2.646227 3.574202 28 C 7.602110 4.082693 1.345856 4.032708 4.574787 29 C 7.847050 3.620509 2.355493 4.945424 5.050497 30 C 6.924631 2.347068 3.613778 4.796095 4.634359 31 C 5.592083 1.355991 4.072803 3.683832 3.627742 32 H 7.984323 6.884014 6.540518 4.705185 3.122399 33 H 6.735197 3.359730 4.835465 4.234683 2.133798 34 H 4.082476 4.770198 5.746512 0.978423 3.226002 35 H 2.858042 2.264377 6.243398 3.360864 4.107434 36 H 2.451461 7.211841 10.601492 6.004573 6.788793 37 H 4.427230 8.675095 11.297817 6.503544 7.195689 38 H 6.777357 10.748116 12.584974 7.897639 8.693867 39 H 7.115859 9.693454 9.665355 5.728316 7.407642 40 H 4.910994 7.321430 7.920134 3.569681 5.583861 41 H 6.562220 4.515097 2.593321 2.247237 3.692676 42 H 8.885880 4.508840 2.598926 5.990174 6.013280 43 H 7.365884 2.559652 4.513849 5.766150 5.371840 44 H 4.112582 2.312551 6.123385 3.364487 2.072794 45 H 3.470352 3.842726 6.736316 2.720301 2.045497 46 H 4.222261 4.647411 5.539215 2.601403 5.140877 47 H 3.518825 4.380672 6.627269 3.931909 5.938105 48 H 4.645724 3.477140 4.927384 3.335234 5.216811 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380602 0.000000 9 N 9.068407 11.139871 7.617362 0.000000 10 C 1.321541 1.358160 5.697719 9.826955 0.000000 11 C 2.203607 1.321642 5.615919 11.226370 2.086229 12 C 2.429331 3.594723 3.342533 9.958026 3.465685 13 C 3.269808 4.340610 2.936964 9.934408 4.233515 14 C 4.597420 5.838518 2.467393 10.020243 5.689194 15 C 5.703176 6.831415 3.157247 10.328874 6.705208 16 C 4.703388 6.393436 1.304070 8.880264 5.960968 17 C 5.984681 7.994726 2.304951 7.760337 7.305176 18 C 5.194365 7.310566 1.376133 6.856446 6.497382 19 C 8.138201 10.270218 6.471683 1.163244 8.984139 20 C 5.559814 7.790016 2.454844 5.389724 6.779433 21 C 6.445932 8.704120 3.724368 4.831495 7.628979 22 C 7.158554 9.412189 4.867721 3.508887 8.229705 23 C 7.090993 9.290982 5.075291 2.592341 8.059491 24 C 6.293099 8.437337 4.238787 3.509740 7.255607 25 C 5.477096 7.647998 2.858153 4.832671 6.575275 26 C 3.964590 4.233874 4.395560 11.256474 4.548128 27 C 4.295345 4.257517 5.159175 11.407785 4.599870 28 C 5.361585 4.785058 6.514159 12.717356 5.413788 29 C 6.062381 5.263822 7.187357 13.814387 6.108325 30 C 5.833145 5.240331 6.663798 13.698331 6.068686 31 C 4.854145 4.745709 5.331746 12.485017 5.339373 32 H 2.100447 2.150474 6.321507 9.521514 1.081604 33 H 3.231117 2.150031 6.100520 12.171412 3.146382 34 H 3.231087 4.974758 1.877825 8.086148 4.341702 35 H 5.084066 6.088945 3.317827 10.925482 6.120037 36 H 6.847961 8.886495 3.348829 7.721690 8.157828 37 H 6.807981 9.029122 4.065815 5.637415 8.021853 38 H 7.978800 10.218845 5.828282 3.489238 9.021154 39 H 6.566677 8.585509 4.881130 3.491243 7.400248 40 H 5.096624 7.144467 2.510958 5.648938 6.162038 41 H 4.079335 4.321760 4.904912 10.593077 4.390216 42 H 7.000136 5.970295 8.263760 14.812611 6.916913 43 H 6.638030 5.933153 7.425974 14.616240 6.853805 44 H 3.261434 3.969503 4.054147 10.892010 4.124919 45 H 2.523501 4.200100 2.743275 9.134696 3.759598 46 H 5.587959 6.846476 2.960315 9.582379 6.570375 47 H 6.615425 7.835773 3.473628 10.542391 7.682451 48 H 6.030463 6.810519 4.158387 11.272840 6.881273 11 12 13 14 15 11 C 0.000000 12 C 2.516261 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742306 2.545381 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160568 4.732114 4.781807 3.914735 4.692335 18 C 6.613927 4.330558 4.227252 3.662229 4.346128 19 C 10.268393 8.882165 8.852264 8.889935 9.229552 20 C 7.312351 5.297716 5.226338 4.916488 5.464774 21 C 8.287120 6.321803 6.462888 6.129977 6.764715 22 C 9.156673 7.397759 7.523712 7.324273 7.872981 23 C 9.157504 7.596262 7.556290 7.515291 7.904209 24 C 8.284930 6.770625 6.533818 6.570066 6.832361 25 C 7.320016 5.580411 5.284982 5.210180 5.524709 26 C 3.187384 2.502704 1.520221 2.534737 3.001853 27 C 3.552206 3.558091 2.529177 3.631825 3.688564 28 C 4.182573 4.690999 3.804189 4.784420 4.698671 29 C 4.496914 5.048157 4.346782 5.135734 5.139436 30 C 4.208229 4.366493 3.844374 4.425789 4.667760 31 C 3.559311 3.092207 2.557135 3.118706 3.626214 32 H 3.130730 4.452780 5.157876 6.593406 7.550282 33 H 1.080671 2.848673 3.522499 4.802867 5.820021 34 H 4.350564 2.660069 1.921380 2.476195 3.053752 35 H 4.867975 2.746269 2.170259 1.093125 2.158437 36 H 8.079462 5.685594 5.840672 4.953334 5.698092 37 H 8.528303 6.466989 6.754147 6.299312 7.053274 38 H 9.988711 8.252669 8.483778 8.258407 8.858907 39 H 8.540099 7.240165 6.881365 7.045735 7.166053 40 H 6.785444 5.114503 4.578910 4.582298 4.737142 41 H 3.852728 3.801181 2.722402 3.875235 3.838493 42 H 5.321141 6.093249 5.431090 6.189594 6.110974 43 H 4.874658 5.049287 4.694473 5.099543 5.381280 44 H 2.731131 1.090579 2.193338 2.813757 4.227906 45 H 3.310541 1.091154 2.181830 2.751613 4.186710 46 H 5.982824 4.209785 2.771395 2.166148 1.092356 47 H 6.773222 4.712258 3.507700 2.172657 1.092990 48 H 5.769080 4.233849 2.815376 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726759 6.610506 5.693208 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717023 3.032361 2.500799 3.716956 1.403091 22 C 5.971953 4.410327 3.771841 2.451294 2.424070 23 C 6.314642 5.205894 4.264120 1.429097 2.797385 24 C 5.531962 4.942777 3.759973 2.451512 2.424577 25 C 4.148295 3.760362 2.481852 3.717580 1.402858 26 C 3.850555 6.217560 5.716518 10.204965 6.706515 27 C 4.869220 7.215421 6.517950 10.423901 7.311294 28 C 6.129575 8.516499 7.877233 11.756445 8.695978 29 C 6.577049 8.976826 8.524917 12.813365 9.496715 30 C 5.864423 8.200840 7.933891 12.644181 9.045527 31 C 4.513503 6.829048 6.574373 11.408202 7.713345 32 H 6.750063 7.912183 7.014558 8.774496 7.084401 33 H 5.677943 7.566278 7.154225 11.183166 8.003304 34 H 2.417686 4.136967 3.113555 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611523 2.942012 37 H 4.824545 2.747028 2.727877 4.584581 2.163028 38 H 6.862701 5.078096 4.648515 2.672579 3.409082 39 H 6.175029 5.882365 4.631274 2.673416 3.409659 40 H 3.766224 4.026590 2.681058 4.593854 2.152746 41 H 4.889909 7.112159 6.239024 9.652589 6.843389 42 H 7.644921 10.048371 9.604958 13.828770 10.569449 43 H 6.509402 8.763866 8.638428 13.543823 9.826005 44 H 3.362193 5.082803 4.954852 9.800175 6.064191 45 H 2.556705 3.870149 3.483917 8.044563 4.413735 46 H 2.756319 4.798899 4.170237 8.520056 5.051945 47 H 2.703360 4.533269 4.421754 9.433933 5.597706 48 H 3.435156 5.727173 5.397664 10.191048 6.503889 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793124 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969151 9.001220 8.951525 7.851798 6.651548 27 C 8.629602 9.523781 9.272719 8.061635 6.992783 28 C 10.015907 10.908215 10.631950 9.400215 8.358320 29 C 10.781489 11.774911 11.625486 10.447678 9.322453 30 C 10.267557 11.364203 11.378698 10.293591 9.075433 31 C 8.911688 10.034868 10.111948 9.078048 7.825069 32 H 7.842212 8.271994 7.995007 7.245943 6.760554 33 H 9.008498 9.964309 10.021274 9.128860 8.081740 34 H 5.033279 5.923295 5.770249 4.663005 3.473480 35 H 6.797722 8.063969 8.383912 7.524646 6.151376 36 H 2.939969 4.261395 5.278707 5.289919 4.290125 37 H 1.085477 2.135634 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177836 8.955712 8.572888 7.310703 6.345526 42 H 11.860133 12.841142 12.662309 11.464746 10.363013 43 H 11.002514 12.152028 12.249441 11.209512 9.957824 44 H 7.009870 8.164850 8.485269 7.726487 6.497961 45 H 5.332713 6.430687 6.739299 6.041308 4.860154 46 H 6.416357 7.395332 7.257597 6.091065 4.863706 47 H 6.811922 7.961159 8.093215 7.110842 5.799081 48 H 7.819026 8.911518 8.890405 7.765950 6.489655 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515602 5.422707 6.202840 6.990172 7.062988 33 H 3.023739 3.494087 3.862133 3.852085 3.419334 34 H 3.192816 3.612047 4.998759 5.878700 5.632392 35 H 2.761175 4.047406 5.008482 5.061354 4.101101 36 H 7.271920 8.291044 9.587809 10.018605 9.198271 37 H 8.272860 9.075259 10.448492 11.099871 10.461003 38 H 9.976828 10.542782 11.928142 12.766042 12.311023 39 H 8.078093 8.101647 9.384527 10.524600 10.513276 40 H 5.842148 6.070906 7.414432 8.425295 8.267168 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736708 3.973924 4.903735 4.955810 4.027125 45 H 3.453104 4.465717 5.684368 6.108044 5.412635 46 H 3.330242 3.685951 4.787260 5.492685 5.259205 47 H 4.009712 4.749338 5.680514 6.003724 5.435135 48 H 2.665282 3.207408 3.967527 4.284909 3.887962 31 32 33 34 35 31 C 0.000000 32 H 6.375219 0.000000 33 H 2.970127 4.162347 0.000000 34 H 4.428717 4.969354 4.922935 0.000000 35 H 2.821326 7.100268 4.720827 3.481761 0.000000 36 H 7.828068 8.716055 8.491609 5.176628 5.218847 37 H 9.081425 8.303461 9.184957 5.562273 6.814877 38 H 10.966988 9.020394 10.801519 6.945608 8.936786 39 H 9.376396 7.299021 9.407842 4.962552 8.061062 40 H 7.074971 6.415003 7.504504 2.705009 5.604115 41 H 3.371173 5.063782 4.074915 3.175280 4.530895 42 H 3.392059 7.749089 4.614305 6.934010 6.070667 43 H 2.137670 7.868346 3.948378 6.553170 4.571865 44 H 2.794456 5.162732 2.689591 3.640504 2.568621 45 H 4.095214 4.609903 3.795320 2.551378 3.053843 46 H 4.260971 7.304638 6.152212 2.619824 3.063714 47 H 4.434544 8.526437 6.747278 3.867972 2.518160 48 H 3.081183 7.766461 5.620242 3.720723 2.482529 36 37 38 39 40 36 H 0.000000 37 H 2.324918 0.000000 38 H 4.727207 2.463012 0.000000 39 H 6.303773 4.963535 4.307103 0.000000 40 H 4.756836 4.301846 4.962571 2.478178 0.000000 41 H 8.187375 8.734853 9.995739 7.248829 5.381700 42 H 11.086742 12.184405 13.836720 11.499529 9.446277 43 H 9.712741 11.112649 13.068070 11.481069 9.189777 44 H 5.969000 7.012581 8.966085 8.252741 6.073864 45 H 4.769171 5.426205 7.242995 6.626369 4.572884 46 H 5.815106 6.862368 8.426552 6.310661 3.969481 47 H 5.433226 7.012657 8.901401 7.516301 5.117801 48 H 6.732362 8.112308 9.908609 8.019891 5.635980 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461826 5.952282 4.506314 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524179 6.456838 6.094361 4.759445 4.398747 47 H 4.917291 6.927232 6.016207 4.914887 4.843464 48 H 3.562545 5.190034 4.588574 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592286629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048312573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000003 -0.000001 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2375. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2796 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2375. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1630 133. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 2 cycles NFock= 2 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 -0.000000238 -0.000003031 -0.000001970 2 9 -0.000000353 -0.000001550 -0.000001024 3 9 0.000002232 0.000002864 0.000001328 4 8 0.000000607 0.000000904 0.000000285 5 7 -0.000001900 0.000000813 0.000001079 6 7 -0.000002278 0.000001271 0.000001094 7 7 -0.000002787 0.000002576 0.000002248 8 7 0.000000369 -0.000000912 -0.000000505 9 7 0.000000003 0.000001781 0.000001102 10 6 -0.000002796 0.000002147 0.000002241 11 6 -0.000002524 0.000000834 0.000001184 12 6 -0.000001527 -0.000000371 0.000000223 13 6 0.000000394 0.000000023 -0.000000125 14 6 0.000000685 -0.000001341 -0.000000917 15 6 0.000002423 -0.000000987 -0.000001178 16 6 0.000000436 -0.000001723 -0.000001181 17 6 -0.000000476 -0.000002779 -0.000001656 18 6 0.000000128 -0.000001421 -0.000001134 19 6 0.000000231 0.000001077 0.000000920 20 6 -0.000000029 -0.000000841 -0.000000416 21 6 -0.000000746 -0.000001108 -0.000000771 22 6 -0.000000768 -0.000000590 -0.000000193 23 6 -0.000000146 0.000000608 0.000000322 24 6 0.000000768 0.000000993 0.000000301 25 6 0.000000636 0.000000220 0.000000041 26 6 0.000000569 0.000000236 0.000000033 27 6 0.000001276 0.000001433 0.000000614 28 6 0.000001539 0.000001710 0.000000972 29 6 0.000001221 0.000001089 0.000000337 30 6 0.000000523 -0.000000033 -0.000000193 31 6 -0.000000048 -0.000000356 -0.000000079 32 1 -0.000003025 0.000003102 0.000002655 33 1 -0.000002292 0.000000798 0.000000971 34 1 0.000000497 0.000000460 0.000000231 35 1 0.000000347 -0.000001979 -0.000001380 36 1 -0.000000719 -0.000003349 -0.000001989 37 1 -0.000001346 -0.000002077 -0.000001050 38 1 -0.000001311 -0.000000927 -0.000000285 39 1 0.000001364 0.000001804 0.000000914 40 1 0.000001318 0.000000655 0.000000149 41 1 0.000001484 0.000001987 0.000000935 42 1 0.000001445 0.000001395 0.000000570 43 1 0.000000198 -0.000000635 -0.000000485 44 1 -0.000001827 -0.000001022 -0.000000322 45 1 -0.000001765 -0.000000617 -0.000000027 46 1 0.000002760 -0.000000382 -0.000000842 47 1 0.000002768 -0.000001889 -0.000001864 48 1 0.000002677 -0.000000861 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003349 RMS 0.000001390 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 0.000000059 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= -1.46D-11 DEPred=-9.88D-12 R= 1.47D+00 Trust test= 1.47D+00 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00246 0.00317 0.00342 0.00449 0.00807 Eigenvalues --- 0.00889 0.01045 0.01371 0.01519 0.01652 Eigenvalues --- 0.01804 0.01889 0.02047 0.02064 0.02124 Eigenvalues --- 0.02133 0.02152 0.02170 0.02176 0.02179 Eigenvalues --- 0.02195 0.02203 0.02206 0.02217 0.02227 Eigenvalues --- 0.02231 0.02243 0.02244 0.02286 0.02429 Eigenvalues --- 0.02478 0.02543 0.02713 0.03237 0.04554 Eigenvalues --- 0.04796 0.04867 0.05146 0.05495 0.05542 Eigenvalues --- 0.05639 0.05952 0.06238 0.06692 0.06834 Eigenvalues --- 0.07511 0.08455 0.08464 0.09455 0.12438 Eigenvalues --- 0.14833 0.15553 0.15765 0.15896 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16009 Eigenvalues --- 0.16034 0.16048 0.16145 0.16692 0.18309 Eigenvalues --- 0.19188 0.19676 0.20655 0.22047 0.22162 Eigenvalues --- 0.22644 0.22936 0.23332 0.23561 0.23921 Eigenvalues --- 0.24223 0.24682 0.24857 0.24974 0.25016 Eigenvalues --- 0.25107 0.25276 0.25839 0.25859 0.26427 Eigenvalues --- 0.28022 0.28828 0.29702 0.30160 0.30454 Eigenvalues --- 0.31434 0.33301 0.34439 0.34461 0.34534 Eigenvalues --- 0.34634 0.34751 0.34836 0.34960 0.35298 Eigenvalues --- 0.35361 0.35388 0.35411 0.35426 0.35449 Eigenvalues --- 0.35690 0.35894 0.35926 0.36481 0.36872 Eigenvalues --- 0.40638 0.41271 0.41693 0.41905 0.42304 Eigenvalues --- 0.43087 0.43684 0.45357 0.45815 0.46350 Eigenvalues --- 0.46514 0.46831 0.46934 0.47103 0.47377 Eigenvalues --- 0.47761 0.47840 0.49055 0.50528 0.52199 Eigenvalues --- 0.52490 0.54013 0.54167 0.56003 0.59399 Eigenvalues --- 0.64083 0.67480 1.26639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.84847505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46356982D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 -0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 -0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 -0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 -0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14632 0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 -0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 -0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 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-0.01047 D11 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 -0.00001 -0.00001 -3.05314 D13 0.09610 -0.00000 0.00000 -0.00000 -0.00000 0.09609 D14 -1.55951 0.00000 0.00000 0.00001 0.00001 -1.55950 D15 2.58405 0.00000 0.00000 0.00002 0.00002 2.58407 D16 0.53483 0.00000 0.00000 0.00002 0.00002 0.53485 D17 1.47346 0.00000 0.00000 0.00002 0.00002 1.47347 D18 -0.66617 0.00000 0.00000 0.00002 0.00002 -0.66615 D19 -2.71539 0.00000 0.00000 0.00002 0.00002 -2.71537 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D26 -0.00869 -0.00000 0.00000 -0.00000 -0.00000 -0.00869 D27 3.13420 -0.00000 0.00000 -0.00001 -0.00001 3.13420 D28 0.01488 0.00000 0.00000 0.00000 0.00000 0.01489 D29 -3.13816 0.00000 0.00000 -0.00000 -0.00000 -3.13816 D30 0.93809 -0.00000 0.00000 0.00000 0.00000 0.93810 D31 3.06082 -0.00000 0.00000 0.00000 0.00000 3.06083 D32 -1.10928 0.00000 0.00000 0.00000 0.00000 -1.10928 D33 3.05992 -0.00000 0.00000 -0.00000 -0.00000 3.05992 D34 -1.10054 -0.00000 0.00000 -0.00000 -0.00000 -1.10054 D35 1.01254 -0.00000 0.00000 -0.00000 -0.00000 1.01254 D36 -1.12491 0.00000 0.00000 0.00000 0.00000 -1.12491 D37 0.99782 -0.00000 0.00000 -0.00000 -0.00000 0.99782 D38 3.11090 0.00000 0.00000 0.00000 0.00000 3.11090 D39 -1.03830 -0.00000 0.00000 0.00000 0.00000 -1.03830 D40 1.08109 0.00000 0.00000 0.00000 0.00000 1.08110 D41 -3.13605 -0.00000 0.00000 0.00000 0.00000 -3.13605 D42 3.13007 0.00000 0.00000 0.00000 0.00000 3.13007 D43 -1.03372 0.00000 0.00000 0.00000 0.00000 -1.03372 D44 1.03231 0.00000 0.00000 0.00000 0.00000 1.03232 D45 1.03411 0.00000 0.00000 0.00000 0.00000 1.03411 D46 -3.12968 0.00000 0.00000 0.00000 0.00000 -3.12968 D47 -1.06365 0.00000 0.00000 0.00000 0.00000 -1.06364 D48 -0.03551 -0.00000 0.00000 -0.00001 -0.00001 -0.03551 D49 -3.13755 -0.00000 0.00000 -0.00000 -0.00000 -3.13755 D50 2.03962 -0.00000 0.00000 -0.00000 -0.00000 2.03962 D51 -1.06242 -0.00000 0.00000 -0.00000 -0.00000 -1.06242 D52 -2.14232 -0.00000 0.00000 -0.00001 -0.00001 -2.14232 D53 1.03883 -0.00000 0.00000 -0.00000 -0.00000 1.03882 D54 1.00534 0.00000 0.00000 0.00000 0.00000 1.00534 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10212 D56 -1.08618 0.00000 0.00000 0.00000 0.00000 -1.08617 D57 -1.11409 0.00000 0.00000 0.00001 0.00001 -1.11409 D58 0.98268 0.00000 0.00000 0.00001 0.00001 0.98269 D59 3.07758 0.00000 0.00000 0.00001 0.00001 3.07758 D60 3.09144 0.00000 0.00000 0.00000 0.00000 3.09145 D61 -1.09496 -0.00000 0.00000 0.00000 0.00000 -1.09496 D62 0.99993 -0.00000 0.00000 0.00000 0.00000 0.99994 D63 2.33862 -0.00000 0.00000 -0.00001 -0.00001 2.33861 D64 -0.80439 -0.00000 0.00000 -0.00000 -0.00000 -0.80440 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.33008 -0.00000 0.00000 -0.00001 -0.00001 1.33007 D67 0.27610 -0.00000 0.00000 -0.00001 -0.00001 0.27609 D68 -2.86691 -0.00000 0.00000 -0.00000 -0.00000 -2.86692 D69 -0.01412 0.00000 0.00000 -0.00000 -0.00000 -0.01412 D70 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D71 3.10040 -0.00000 0.00000 -0.00000 -0.00000 3.10040 D72 -0.02877 -0.00000 0.00000 -0.00000 -0.00000 -0.02877 D73 2.85491 -0.00000 0.00000 -0.00005 -0.00005 2.85486 D74 -0.28466 -0.00000 0.00000 -0.00005 -0.00005 -0.28472 D75 -0.29970 -0.00000 0.00000 -0.00005 -0.00005 -0.29976 D76 2.84391 -0.00000 0.00000 -0.00005 -0.00005 2.84385 D77 3.13257 0.00000 0.00000 -0.00000 -0.00000 3.13257 D78 -0.02905 -0.00000 0.00000 -0.00000 -0.00000 -0.02905 D79 -0.01102 0.00000 0.00000 -0.00000 -0.00000 -0.01103 D80 3.11055 -0.00000 0.00000 -0.00000 -0.00000 3.11054 D81 -3.13596 0.00000 0.00000 0.00000 0.00000 -3.13596 D82 -0.00289 -0.00000 0.00000 0.00000 0.00000 -0.00289 D83 0.00760 0.00000 0.00000 0.00000 0.00000 0.00761 D84 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 -0.00000 -0.00000 -0.00417 D96 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 -0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 -0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03181 D103 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000222 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.125466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981720 6.703361 2 9 0 -2.019126 10.795478 2.824708 3 9 0 2.458113 9.483334 0.049526 4 8 0 1.048859 8.394392 4.501522 5 7 0 1.084607 11.154927 5.098722 6 7 0 2.103598 10.869114 5.935399 7 7 0 2.711640 12.476449 4.463113 8 7 0 -0.528919 7.361613 6.475420 9 7 0 3.815433 4.270362 11.915546 10 6 0 3.051747 11.688495 5.515755 11 6 0 1.465372 12.105477 4.226611 12 6 0 -0.144991 10.402891 5.142851 13 6 0 -0.085086 9.167210 4.201969 14 6 0 -1.387787 8.320199 4.370312 15 6 0 -1.375311 7.097882 3.445197 16 6 0 -1.519083 7.872598 5.797874 17 6 0 -2.201535 7.295839 8.059981 18 6 0 -0.887850 7.036258 7.763462 19 6 0 3.017119 4.742025 11.213146 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089547 6.420106 10.051925 22 6 0 0.857737 5.856870 10.892160 23 6 0 2.035654 5.320763 10.350529 24 6 0 2.253384 5.355753 8.965935 25 6 0 1.296604 5.918264 8.134722 26 6 0 0.059699 9.645614 2.766267 27 6 0 1.200300 9.326771 2.029630 28 6 0 1.345776 9.805294 0.735366 29 6 0 0.387846 10.604202 0.126934 30 6 0 -0.755477 10.928780 0.851347 31 6 0 -0.898597 10.448954 2.144234 32 1 0 4.022041 11.722463 5.992457 33 1 0 0.810982 12.491650 3.458175 34 1 0 0.855570 7.946879 5.349863 35 1 0 -2.243421 8.954070 4.123285 36 1 0 -2.739600 7.103062 8.977557 37 1 0 -0.985836 6.854460 10.483509 38 1 0 0.697930 5.836724 11.965261 39 1 0 3.166174 4.940321 8.551264 40 1 0 1.456528 5.940782 7.062117 41 1 0 1.970601 8.710542 2.476550 42 1 0 0.536254 10.961499 -0.886371 43 1 0 -1.537082 11.549962 0.426749 44 1 0 -0.973300 11.057943 4.870500 45 1 0 -0.280341 10.077078 6.175393 46 1 0 -0.495810 6.482831 3.648748 47 1 0 -2.271327 6.491205 3.599226 48 1 0 -1.345527 7.410960 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412414 3.864389 5.493188 2.824619 0.000000 6 N 5.910260 5.165141 6.057191 3.048397 1.349096 7 N 7.602416 5.281116 5.338798 4.407891 2.190356 8 N 2.553866 5.228752 7.397038 2.729889 4.346032 9 N 9.345298 12.619927 13.031493 8.923525 10.065969 10 C 7.191940 5.809731 5.924086 3.986394 2.080445 11 C 6.560652 3.977833 5.030826 3.744490 1.345030 12 C 4.052733 3.006708 5.793418 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744723 3.804171 5.649433 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247552 17 C 1.715163 6.299907 9.521808 4.943127 5.870293 18 C 2.541923 6.308948 8.757195 4.029346 5.287236 19 C 8.184715 11.505388 12.141618 7.890483 9.068963 20 C 3.980243 7.582665 9.428240 4.687317 5.980278 21 C 4.700862 8.666016 10.766704 6.000063 6.952078 22 C 6.075454 9.886859 11.544486 6.878648 7.853967 23 C 6.760070 10.151440 11.118279 6.680707 7.907176 24 C 6.290420 9.249844 9.827573 5.533100 7.067658 25 C 4.973107 7.935839 8.912308 4.403718 6.056805 26 C 5.254105 2.376366 3.627590 2.356927 2.961217 27 C 6.423441 3.626838 2.351046 2.646227 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574778 29 C 7.847050 3.620509 2.355493 4.945424 5.050489 30 C 6.924629 2.347068 3.613778 4.796095 4.634354 31 C 5.592079 1.355990 4.072803 3.683832 3.627739 32 H 7.984316 6.884013 6.540489 4.705183 3.122399 33 H 6.735181 3.359731 4.835483 4.234699 2.133798 34 H 4.082474 4.770199 5.746513 0.978423 3.226003 35 H 2.858042 2.264375 6.243401 3.360864 4.107434 36 H 2.451463 7.211836 10.601493 6.004569 6.788780 37 H 4.427232 8.675053 11.297777 6.503503 7.195602 38 H 6.777359 10.748085 12.584941 7.897608 8.693800 39 H 7.115854 9.693485 9.665395 5.728355 7.407719 40 H 4.910987 7.321467 7.920181 3.569740 5.583955 41 H 6.562221 4.515097 2.593322 2.247237 3.692667 42 H 8.885880 4.508840 2.598926 5.990175 6.013272 43 H 7.365881 2.559652 4.513849 5.766150 5.371837 44 H 4.112569 2.312554 6.123379 3.364487 2.072793 45 H 3.470339 3.842729 6.736312 2.720303 2.045498 46 H 4.222265 4.647414 5.539230 2.601402 5.140877 47 H 3.518839 4.380668 6.627278 3.931908 5.938105 48 H 4.645733 3.477142 4.927390 3.335227 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380608 0.000000 9 N 9.068410 11.139882 7.617361 0.000000 10 C 1.321541 1.358161 5.697722 9.826965 0.000000 11 C 2.203606 1.321642 5.615923 11.226377 2.086229 12 C 2.429332 3.594723 3.342532 9.958025 3.465685 13 C 3.269801 4.340615 2.936963 9.934407 4.233513 14 C 4.597417 5.838521 2.467392 10.020241 5.689193 15 C 5.703167 6.831421 3.157244 10.328867 6.705206 16 C 4.703386 6.393438 1.304071 8.880263 5.960968 17 C 5.984673 7.994715 2.304952 7.760334 7.305168 18 C 5.194360 7.310562 1.376132 6.856445 6.497378 19 C 8.138204 10.270228 6.471682 1.163244 8.984148 20 C 5.559810 7.790016 2.454844 5.389723 6.779433 21 C 6.445879 8.704067 3.724362 4.831495 7.628925 22 C 7.158509 9.412143 4.867715 3.508887 8.229658 23 C 7.090994 9.290989 5.075290 2.592341 8.059497 24 C 6.293150 8.437400 4.238790 3.509740 7.255670 25 C 5.477151 7.648061 2.858159 4.832671 6.575339 26 C 3.964578 4.233876 4.395560 11.256472 4.548121 27 C 4.295323 4.257518 5.159176 11.407783 4.599855 28 C 5.361562 4.785055 6.514160 12.717354 5.413770 29 C 6.062363 5.263817 7.187358 13.814385 6.108310 30 C 5.833134 5.240328 6.663798 13.698329 6.068675 31 C 4.854136 4.745708 5.331746 12.485015 5.339366 32 H 2.100448 2.150474 6.321511 9.521527 1.081604 33 H 3.231117 2.150031 6.100524 12.171418 3.146382 34 H 3.231081 4.974769 1.877824 8.086146 4.341705 35 H 5.084066 6.088946 3.317827 10.925481 6.120037 36 H 6.847953 8.886480 3.348828 7.721685 8.157817 37 H 6.807890 9.029024 4.065803 5.637417 8.021755 38 H 7.978727 10.218767 5.828275 3.489238 9.021075 39 H 6.566766 8.585617 4.881137 3.491242 7.400356 40 H 5.096730 7.144584 2.510970 5.648939 6.162156 41 H 4.079309 4.321762 4.904914 10.593076 4.390199 42 H 7.000118 5.970290 8.263761 14.812609 6.916896 43 H 6.638021 5.933149 7.425974 14.616239 6.853797 44 H 3.261437 3.969497 4.054146 10.892010 4.124919 45 H 2.523506 4.200100 2.743275 9.134696 3.759601 46 H 5.587949 6.846487 2.960309 9.582368 6.570374 47 H 6.615419 7.835778 3.473629 10.542389 7.682450 48 H 6.030449 6.810522 4.158383 11.272831 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160555 4.732102 4.781803 3.914735 4.692341 18 C 6.613922 4.330550 4.227248 3.662228 4.346128 19 C 10.268399 8.882164 8.852262 8.889933 9.229547 20 C 7.312348 5.297710 5.226335 4.916486 5.464772 21 C 8.287069 6.321761 6.462863 6.129968 6.764719 22 C 9.156629 7.397725 7.523691 7.324266 7.872984 23 C 9.157507 7.596259 7.556288 7.515289 7.904204 24 C 8.284982 6.770656 6.533837 6.570070 6.832349 25 C 7.320070 5.580446 5.285005 5.210186 5.524697 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552210 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784423 4.698678 29 C 4.496914 5.048154 4.346782 5.135737 5.139443 30 C 4.208229 4.366492 3.844374 4.425790 4.667765 31 C 3.559313 3.092207 2.557135 3.118706 3.626217 32 H 3.130730 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522509 4.802872 5.820033 34 H 4.350574 2.660070 1.921380 2.476194 3.053748 35 H 4.867976 2.746271 2.170260 1.093125 2.158437 36 H 8.079446 5.685582 5.840668 4.953335 5.698098 37 H 8.528211 6.466917 6.754104 6.299297 7.053282 38 H 9.988640 8.252616 8.483746 8.258396 8.858913 39 H 8.540189 7.240220 6.881400 7.045744 7.166037 40 H 6.785546 5.114574 4.578959 4.582310 4.737120 41 H 3.852734 3.801176 2.722401 3.875239 3.838500 42 H 5.321140 6.093247 5.431090 6.189597 6.110981 43 H 4.874657 5.049287 4.694473 5.099544 5.381283 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982834 4.209785 2.771396 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233848 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942771 3.759972 2.451511 2.424577 25 C 4.148298 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716515 10.204963 6.706513 27 C 4.869223 7.215421 6.517949 10.423900 7.311293 28 C 6.129577 8.516499 7.877232 11.756443 8.695976 29 C 6.577051 8.976825 8.524916 12.813364 9.496713 30 C 5.864424 8.200837 7.933888 12.644180 9.045525 31 C 4.513502 6.829044 6.574370 11.408200 7.713342 32 H 6.750064 7.912177 7.014557 8.774507 7.084403 33 H 5.677943 7.566262 7.154218 11.183171 8.003300 34 H 2.417686 4.136965 3.113552 7.022924 3.710321 35 H 2.120965 4.271891 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747040 2.727876 4.584582 2.163027 38 H 6.862695 5.078102 4.648515 2.672579 3.409082 39 H 6.175034 5.882357 4.631274 2.673416 3.409659 40 H 3.766229 4.026579 2.681056 4.593855 2.152746 41 H 4.889912 7.112159 6.239024 9.652587 6.843388 42 H 7.644923 10.048371 9.604957 13.828769 10.569447 43 H 6.509402 8.763862 8.638425 13.543822 9.826003 44 H 3.362190 5.082792 4.954845 9.800175 6.064186 45 H 2.556704 3.870135 3.483909 8.044563 4.413730 46 H 2.756317 4.798901 4.170234 8.520046 5.051940 47 H 2.703364 4.533282 4.421760 9.433932 5.597710 48 H 3.435156 5.727178 5.397664 10.191040 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402046 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969127 9.001199 8.951523 7.851818 6.651570 27 C 8.629579 9.523760 9.272717 8.061656 6.992807 28 C 10.015884 10.908194 10.631948 9.400236 8.358343 29 C 10.781466 11.774891 11.625485 10.447698 9.322475 30 C 10.267533 11.364183 11.378696 10.293610 9.075454 31 C 8.911665 10.034847 10.111946 9.078066 7.825089 32 H 7.842157 8.271946 7.995016 7.246013 6.760624 33 H 9.008449 9.964268 10.021277 9.128908 8.081790 34 H 5.033256 5.923276 5.770247 4.663024 3.473504 35 H 6.797714 8.063962 8.383911 7.524652 6.151384 36 H 2.939979 4.261400 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955692 8.572887 7.310725 6.345551 42 H 11.860110 12.841121 12.662307 11.464766 10.363034 43 H 11.002491 12.152007 12.249440 11.209529 9.957844 44 H 7.009830 8.164818 8.485267 7.726516 6.497993 45 H 5.332668 6.430651 6.739297 6.041340 4.860192 46 H 6.416359 7.395332 7.257588 6.091047 4.863687 47 H 6.811942 7.961176 8.093215 7.110825 5.799063 48 H 7.819026 8.911517 8.890397 7.765938 6.489643 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422689 6.202816 6.990153 7.062975 33 H 3.023754 3.494105 3.862150 3.852099 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271917 8.291043 9.587809 10.018604 9.198269 37 H 8.272818 9.075218 10.448451 11.099829 10.460960 38 H 9.976796 10.542749 11.928109 12.766008 12.310991 39 H 8.078129 8.101686 9.384566 10.524638 10.513311 40 H 5.842194 6.070955 7.414479 8.425338 8.267209 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955806 4.027122 45 H 3.453104 4.465715 5.684366 6.108043 5.412634 46 H 3.330248 3.685964 4.787274 5.492697 5.259214 47 H 4.009713 4.749344 5.680521 6.003729 5.435137 48 H 2.665282 3.207411 3.967532 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969355 4.922948 0.000000 35 H 2.821325 7.100268 4.720829 3.481762 0.000000 36 H 7.828065 8.716047 8.491590 5.176624 5.218849 37 H 9.081383 8.303363 9.184867 5.562236 6.814861 38 H 10.966956 9.020311 10.801450 6.945580 8.936776 39 H 9.376430 7.299140 9.407926 4.962586 8.061073 40 H 7.075013 6.415127 7.504599 2.705067 5.604128 41 H 3.371173 5.063761 4.074934 3.175281 4.530897 42 H 3.392059 7.749068 4.614317 6.934011 6.070669 43 H 2.137671 7.868336 3.948383 6.553170 4.571865 44 H 2.794454 5.162732 2.689580 3.640504 2.568621 45 H 4.095214 4.609907 3.795315 2.551380 3.053846 46 H 4.260978 7.304634 6.152229 2.619820 3.063715 47 H 4.434543 8.526435 6.747286 3.867972 2.518159 48 H 3.081186 7.766450 5.620255 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324948 0.000000 38 H 4.727219 2.463015 0.000000 39 H 6.303757 4.963536 4.307103 0.000000 40 H 4.756816 4.301845 4.962572 2.478179 0.000000 41 H 8.187374 8.734813 9.995707 7.248870 5.381753 42 H 11.086742 12.184363 13.836686 11.499566 9.446320 43 H 9.712739 11.112607 13.068038 11.481103 9.189815 44 H 5.968989 7.012510 8.966034 8.252792 6.073927 45 H 4.769157 5.426127 7.242940 6.626425 4.572957 46 H 5.815109 6.862375 8.426556 6.310637 3.969449 47 H 5.433240 7.012689 8.901426 7.516273 5.117762 48 H 6.732369 8.112311 9.908610 8.019876 5.635962 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952278 4.506312 0.000000 45 H 4.540441 7.163626 6.065945 1.773425 0.000000 46 H 3.524192 6.456851 6.094369 4.759445 4.398746 47 H 4.917298 6.927237 6.016207 4.914886 4.843465 48 H 3.562547 5.190041 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594728406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050754117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000042 0.000009 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1095 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2241 199. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000156 -0.000003140 -0.000001867 2 9 -0.000000627 -0.000001453 -0.000000801 3 9 0.000002189 0.000002851 0.000001393 4 8 0.000000645 0.000000765 0.000000376 5 7 -0.000002200 0.000000655 0.000000750 6 7 -0.000002243 0.000001441 0.000001711 7 7 -0.000002867 0.000001964 0.000001998 8 7 0.000000520 -0.000000947 -0.000000969 9 7 -0.000000001 0.000001779 0.000001090 10 6 -0.000002758 0.000002522 0.000001976 11 6 -0.000002220 0.000001491 0.000001453 12 6 -0.000001396 -0.000000401 0.000000060 13 6 0.000000011 -0.000000143 -0.000000097 14 6 0.000000822 -0.000001308 -0.000001050 15 6 0.000002365 -0.000001075 -0.000001229 16 6 0.000000401 -0.000001580 -0.000001182 17 6 -0.000000503 -0.000002652 -0.000001654 18 6 -0.000000145 -0.000001439 -0.000000797 19 6 0.000000037 0.000001194 0.000000791 20 6 0.000000010 -0.000000836 -0.000000548 21 6 -0.000000766 -0.000001242 -0.000000559 22 6 -0.000000754 -0.000000624 -0.000000239 23 6 0.000000088 0.000000493 0.000000324 24 6 0.000000795 0.000000983 0.000000575 25 6 0.000000751 0.000000314 0.000000004 26 6 0.000000467 0.000000279 0.000000140 27 6 0.000001206 0.000001393 0.000000655 28 6 0.000001478 0.000001864 0.000000675 29 6 0.000001153 0.000001048 0.000000545 30 6 0.000000557 -0.000000095 -0.000000118 31 6 0.000000461 -0.000000469 -0.000000583 32 1 -0.000003072 0.000003033 0.000002679 33 1 -0.000002283 0.000000778 0.000001062 34 1 0.000000573 0.000000455 0.000000151 35 1 0.000000377 -0.000002000 -0.000001334 36 1 -0.000000753 -0.000003314 -0.000002011 37 1 -0.000001399 -0.000002114 -0.000001062 38 1 -0.000001343 -0.000000947 -0.000000317 39 1 0.000001343 0.000001864 0.000000888 40 1 0.000001330 0.000000691 0.000000088 41 1 0.000001543 0.000001943 0.000000974 42 1 0.000001455 0.000001376 0.000000607 43 1 0.000000241 -0.000000659 -0.000000452 44 1 -0.000001825 -0.000000981 -0.000000215 45 1 -0.000001724 -0.000000661 -0.000000031 46 1 0.000002757 -0.000000364 -0.000000858 47 1 0.000002784 -0.000001877 -0.000001842 48 1 0.000002672 -0.000000854 -0.000001149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000050 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= 3.82D-11 DEPred=-3.13D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00255 0.00297 0.00324 0.00429 0.00820 Eigenvalues --- 0.00884 0.01047 0.01359 0.01539 0.01652 Eigenvalues --- 0.01805 0.01889 0.02046 0.02064 0.02124 Eigenvalues --- 0.02134 0.02156 0.02171 0.02174 0.02182 Eigenvalues --- 0.02196 0.02203 0.02205 0.02217 0.02226 Eigenvalues --- 0.02232 0.02243 0.02245 0.02285 0.02432 Eigenvalues --- 0.02477 0.02542 0.02703 0.03238 0.04556 Eigenvalues --- 0.04800 0.04863 0.05146 0.05499 0.05545 Eigenvalues --- 0.05639 0.05955 0.06228 0.06700 0.06794 Eigenvalues --- 0.07598 0.08462 0.08467 0.09475 0.12458 Eigenvalues --- 0.14932 0.15561 0.15757 0.15897 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16033 0.16047 0.16148 0.16690 0.18343 Eigenvalues --- 0.19201 0.19702 0.20619 0.22047 0.22166 Eigenvalues --- 0.22628 0.22941 0.23337 0.23563 0.23913 Eigenvalues --- 0.24227 0.24681 0.24845 0.24972 0.25020 Eigenvalues --- 0.25105 0.25316 0.25840 0.25843 0.26445 Eigenvalues --- 0.28036 0.28819 0.29746 0.30163 0.30476 Eigenvalues --- 0.31466 0.33294 0.34443 0.34465 0.34528 Eigenvalues --- 0.34632 0.34758 0.34835 0.34972 0.35300 Eigenvalues --- 0.35361 0.35387 0.35417 0.35428 0.35458 Eigenvalues --- 0.35697 0.35893 0.35927 0.36501 0.36883 Eigenvalues --- 0.40637 0.41278 0.41676 0.41955 0.42301 Eigenvalues --- 0.43052 0.43817 0.45357 0.45787 0.46287 Eigenvalues --- 0.46507 0.46820 0.46949 0.47073 0.47375 Eigenvalues --- 0.47752 0.47840 0.49079 0.50565 0.52266 Eigenvalues --- 0.52450 0.53965 0.54157 0.55977 0.59379 Eigenvalues --- 0.64177 0.67487 1.26741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.71759606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54502591D-03 Quartic linear search produced a step of -0.82031. 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 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 -0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 -0.00000 0.00000 2.56245 R4 2.54330 -0.00000 -0.00000 0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 0.00000 2.65425 R6 1.84895 -0.00000 -0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 -0.00000 0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 -0.00000 0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 -0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 0.00000 2.19821 R16 2.04394 -0.00000 -0.00000 0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 -0.00000 0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 -0.00000 0.00000 2.93714 R19 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 0.00000 -0.00000 0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 -0.00000 0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 -0.00000 0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 0.00000 2.89693 R24 2.83806 -0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 -0.00000 0.00000 2.77191 R32 2.70060 -0.00000 -0.00000 0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 -0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 -0.00000 0.00000 -0.00000 2.61887 R36 2.05125 0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 -0.00000 0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 -0.00000 0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 0.00000 -0.00000 0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 -0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 -0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R47 2.62262 -0.00000 -0.00000 0.00000 -0.00000 2.62262 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 2.62003 -0.00000 -0.00000 0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 -0.00000 0.00000 -0.00000 2.05021 A1 1.56426 0.00000 -0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 -0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 -0.00000 -0.00000 0.00000 -0.00000 1.91561 A4 2.11132 0.00000 -0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 -0.00000 0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 -0.00000 0.00000 2.15079 A12 1.92760 0.00000 0.00000 -0.00000 0.00000 1.92760 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 -0.00000 0.00000 -0.00000 2.21173 A15 1.94253 0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 -0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 -0.00000 -0.00000 0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 -0.00000 0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 -0.00000 0.00000 -0.00000 1.89806 A21 1.91713 0.00000 -0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 -0.00000 0.00000 1.93023 A23 1.87305 -0.00000 -0.00000 0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 -0.00000 0.00000 1.91083 A25 1.90200 -0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 -0.00000 0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 -0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 -0.00000 0.00000 1.91427 A29 1.89001 0.00000 -0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 -0.00000 0.00000 -0.00000 1.91421 A31 1.90959 -0.00000 -0.00000 0.00000 -0.00000 1.90959 A32 1.89568 0.00000 -0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 0.00000 -0.00000 0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 -0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 0.00000 0.00000 -0.00000 0.00000 1.89785 A37 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 -0.00000 0.00000 1.89260 A39 1.98188 -0.00000 -0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 -0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 -0.00000 0.00000 0.00000 0.00000 2.14632 A42 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 0.00000 -0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 -0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 -0.00000 0.00000 0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 -0.00000 0.00000 -0.00000 0.00000 2.08942 A50 2.07802 -0.00000 -0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 -0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 0.00000 -0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 0.00000 2.08879 A55 2.10187 -0.00000 -0.00000 0.00000 -0.00000 2.10187 A56 2.09248 -0.00000 -0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 -0.00000 0.00000 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D100 0.00480 -0.00000 0.00000 0.00000 0.00000 0.00480 D101 -3.10320 -0.00000 -0.00000 0.00000 -0.00000 -3.10320 D102 0.03181 -0.00000 -0.00000 0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 -0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 -0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 -0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 0.00000 -0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 -0.00000 0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 -0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 0.00000 -0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 -0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 -0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 -0.00000 0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 -0.00000 0.00000 -0.00000 0.00067 D115 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 -0.00000 0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 -0.00000 0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 -0.00000 0.00000 0.00000 0.00033 D121 3.13095 -0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000188 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.142812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981729 6.703366 2 9 0 -2.019124 10.795487 2.824710 3 9 0 2.458099 9.483313 0.049516 4 8 0 1.048857 8.394394 4.501521 5 7 0 1.084615 11.154925 5.098720 6 7 0 2.103600 10.869115 5.935406 7 7 0 2.711662 12.476428 4.463104 8 7 0 -0.528920 7.361619 6.475424 9 7 0 3.815436 4.270367 11.915547 10 6 0 3.051757 11.688484 5.515758 11 6 0 1.465393 12.105462 4.226599 12 6 0 -0.144987 10.402897 5.142849 13 6 0 -0.085087 9.167214 4.201968 14 6 0 -1.387790 8.320207 4.370316 15 6 0 -1.375320 7.097889 3.445201 16 6 0 -1.519083 7.872606 5.797878 17 6 0 -2.201535 7.295845 8.059984 18 6 0 -0.887851 7.036262 7.763466 19 6 0 3.017121 4.742029 11.213147 20 6 0 0.112478 6.452951 8.663846 21 6 0 -0.089574 6.420054 10.051923 22 6 0 0.857711 5.856819 10.892157 23 6 0 2.035656 5.320767 10.350531 24 6 0 2.253411 5.355811 8.965942 25 6 0 1.296630 5.918320 8.134730 26 6 0 0.059696 9.645613 2.766265 27 6 0 1.200293 9.326763 2.029625 28 6 0 1.345766 9.805281 0.735359 29 6 0 0.387838 10.604193 0.126929 30 6 0 -0.755481 10.928778 0.851345 31 6 0 -0.898598 10.448957 2.144233 32 1 0 4.022048 11.722451 5.992465 33 1 0 0.811010 12.491631 3.458156 34 1 0 0.855568 7.946883 5.349863 35 1 0 -2.243422 8.954080 4.123292 36 1 0 -2.739602 7.103070 8.977561 37 1 0 -0.985884 6.854363 10.483506 38 1 0 0.697884 5.836631 11.965253 39 1 0 3.166222 4.940420 8.551275 40 1 0 1.456574 5.940878 7.062129 41 1 0 1.970593 8.710531 2.476543 42 1 0 0.536244 10.961485 -0.886378 43 1 0 -1.537084 11.549962 0.426747 44 1 0 -0.973293 11.057951 4.870498 45 1 0 -0.280337 10.077084 6.175391 46 1 0 -0.495818 6.482839 3.648746 47 1 0 -2.271335 6.491211 3.599237 48 1 0 -1.345544 7.410967 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412417 3.864391 5.493196 2.824616 0.000000 6 N 5.910258 5.165143 6.057212 3.048402 1.349096 7 N 7.602419 5.281121 5.338801 4.407879 2.190356 8 N 2.553866 5.228754 7.397037 2.729890 4.346031 9 N 9.345300 12.619929 13.031495 8.923527 10.065965 10 C 7.191939 5.809735 5.924104 3.986391 2.080445 11 C 6.560658 3.977837 5.030821 3.744477 1.345030 12 C 4.052738 3.006707 5.793421 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900253 2.441304 3.831317 15 C 3.744719 3.804172 5.649427 2.945059 5.024436 16 C 1.735699 4.199167 7.173286 2.923546 4.247551 17 C 1.715163 6.299910 9.521807 4.943129 5.870296 18 C 2.541923 6.308951 8.757195 4.029348 5.287238 19 C 8.184717 11.505390 12.141620 7.890485 9.068960 20 C 3.980243 7.582668 9.428240 4.687319 5.980279 21 C 4.700861 8.666037 10.766724 6.000084 6.952118 22 C 6.075453 9.886877 11.544504 6.878666 7.854001 23 C 6.760071 10.151443 11.118280 6.680709 7.907174 24 C 6.290423 9.249831 9.827555 5.533082 7.067618 25 C 4.973111 7.935824 8.912288 4.403697 6.056760 26 C 5.254106 2.376366 3.627589 2.356927 2.961221 27 C 6.423440 3.626838 2.351045 2.646227 3.574200 28 C 7.602110 4.082693 1.345856 4.032708 4.574785 29 C 7.847049 3.620509 2.355493 4.945424 5.050496 30 C 6.924630 2.347068 3.613778 4.796095 4.634360 31 C 5.592081 1.355990 4.072803 3.683832 3.627743 32 H 7.984313 6.884017 6.540514 4.705182 3.122399 33 H 6.735190 3.359735 4.835463 4.234683 2.133798 34 H 4.082474 4.770199 5.746512 0.978423 3.225999 35 H 2.858041 2.264377 6.243399 3.360864 4.107434 36 H 2.451462 7.211838 10.601492 6.004571 6.788783 37 H 4.427230 8.675091 11.297811 6.503538 7.195674 38 H 6.777357 10.748113 12.584969 7.897635 8.693854 39 H 7.115858 9.693460 9.665361 5.728322 7.407651 40 H 4.910993 7.321436 7.920141 3.569690 5.583871 41 H 6.562219 4.515097 2.593321 2.247237 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013280 43 H 7.365883 2.559652 4.513849 5.766150 5.371842 44 H 4.112576 2.312553 6.123382 3.364487 2.072794 45 H 3.470342 3.842727 6.736315 2.720302 2.045497 46 H 4.222266 4.647411 5.539217 2.601402 5.140874 47 H 3.518832 4.380672 6.627273 3.931908 5.938104 48 H 4.645728 3.477140 4.927388 3.335234 5.216811 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418632 6.380602 0.000000 9 N 9.068404 11.139868 7.617362 0.000000 10 C 1.321541 1.358161 5.697716 9.826951 0.000000 11 C 2.203607 1.321642 5.615919 11.226368 2.086229 12 C 2.429331 3.594723 3.342534 9.958027 3.465684 13 C 3.269805 4.340610 2.936965 9.934409 4.233514 14 C 4.597417 5.838518 2.467393 10.020243 5.689192 15 C 5.703171 6.831416 3.157245 10.328872 6.705206 16 C 4.703383 6.393435 1.304070 8.880264 5.960965 17 C 5.984671 7.994717 2.304951 7.760337 7.305166 18 C 5.194358 7.310560 1.376132 6.856447 6.497375 19 C 8.138198 10.270215 6.471683 1.163244 8.984135 20 C 5.559808 7.790011 2.454844 5.389724 6.779427 21 C 6.445919 8.704108 3.724368 4.831495 7.628965 22 C 7.158543 9.412177 4.867720 3.508887 8.229692 23 C 7.090989 9.290978 5.075291 2.592341 8.059486 24 C 6.293101 8.437342 4.238787 3.509740 7.255610 25 C 5.477098 7.648002 2.858153 4.832671 6.575279 26 C 3.964587 4.233875 4.395561 11.256474 4.548127 27 C 4.295339 4.257517 5.159176 11.407785 4.599867 28 C 5.361580 4.785058 6.514160 12.717356 5.413785 29 C 6.062378 5.263824 7.187359 13.814387 6.108325 30 C 5.833145 5.240335 6.663799 13.698331 6.068687 31 C 4.854144 4.745712 5.331748 12.485017 5.339374 32 H 2.100447 2.150474 6.321504 9.521509 1.081604 33 H 3.231117 2.150031 6.100520 12.171410 3.146382 34 H 3.231081 4.974757 1.877825 8.086148 4.341699 35 H 5.084065 6.088947 3.317827 10.925482 6.120037 36 H 6.847950 8.886483 3.348829 7.721690 8.157815 37 H 6.807963 9.029103 4.065814 5.637415 8.021832 38 H 7.978785 10.218829 5.828281 3.489238 9.021136 39 H 6.566685 8.585521 4.881130 3.491243 7.400259 40 H 5.096634 7.144480 2.510959 5.648938 6.162050 41 H 4.079327 4.321758 4.904913 10.593077 4.390211 42 H 7.000134 5.970298 8.263761 14.812611 6.916913 43 H 6.638031 5.933158 7.425975 14.616241 6.853808 44 H 3.261435 3.969501 4.054149 10.892012 4.124919 45 H 2.523502 4.200100 2.743276 9.134698 3.759598 46 H 5.587952 6.846475 2.960314 9.582377 6.570371 47 H 6.615420 7.835774 3.473625 10.542388 7.682448 48 H 6.030459 6.810521 4.158386 11.272839 6.881272 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322333 1.554270 0.000000 14 C 4.742306 2.545381 1.562945 0.000000 15 C 5.809994 3.913924 2.553332 1.532988 0.000000 16 C 5.412309 2.952892 2.505850 1.501839 2.481118 17 C 7.160560 4.732107 4.781805 3.914735 4.692339 18 C 6.613923 4.330555 4.227251 3.662229 4.346128 19 C 10.268391 8.882166 8.852264 8.889934 9.229551 20 C 7.312347 5.297714 5.226338 4.916487 5.464773 21 C 8.287110 6.321797 6.462885 6.129976 6.764716 22 C 9.156663 7.397754 7.523710 7.324272 7.872981 23 C 9.157501 7.596262 7.556291 7.515290 7.904208 24 C 8.284935 6.770630 6.533821 6.570066 6.832358 25 C 7.320020 5.580416 5.284985 5.210181 5.524707 26 C 3.187384 2.502703 1.520221 2.534738 3.001854 27 C 3.552203 3.558090 2.529177 3.631826 3.688566 28 C 4.182571 4.690997 3.804189 4.784421 4.698673 29 C 4.496914 5.048156 4.346782 5.135736 5.139438 30 C 4.208231 4.366493 3.844374 4.425790 4.667762 31 C 3.559313 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157875 6.593404 7.550279 33 H 1.080671 2.848672 3.522499 4.802868 5.820023 34 H 4.350562 2.660069 1.921380 2.476194 3.053750 35 H 4.867976 2.746270 2.170259 1.093125 2.158437 36 H 8.079452 5.685587 5.840670 4.953334 5.698096 37 H 8.528287 6.466979 6.754141 6.299311 7.053275 38 H 9.988698 8.252661 8.483774 8.258406 8.858907 39 H 8.540109 7.240174 6.881370 7.045736 7.166049 40 H 6.785456 5.114513 4.578917 4.582299 4.737137 41 H 3.852724 3.801179 2.722402 3.875237 3.838495 42 H 5.321141 6.093249 5.431090 6.189596 6.110977 43 H 4.874661 5.049288 4.694473 5.099544 5.381281 44 H 2.731130 1.090579 2.193337 2.813758 4.227906 45 H 3.310541 1.091154 2.181830 2.751612 4.186709 46 H 5.982822 4.209784 2.771394 2.166148 1.092356 47 H 6.773222 4.712258 3.507699 2.172657 1.092990 48 H 5.769081 4.233849 2.815376 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726759 6.610506 5.693208 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717022 3.032361 2.500799 3.716956 1.403091 22 C 5.971953 4.410327 3.771841 2.451294 2.424070 23 C 6.314642 5.205893 4.264120 1.429097 2.797385 24 C 5.531962 4.942777 3.759972 2.451512 2.424577 25 C 4.148295 3.760362 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716518 10.204965 6.706515 27 C 4.869221 7.215421 6.517950 10.423902 7.311295 28 C 6.129576 8.516499 7.877233 11.756445 8.695978 29 C 6.577050 8.976825 8.524917 12.813365 9.496715 30 C 5.864424 8.200839 7.933891 12.644182 9.045527 31 C 4.513503 6.829046 6.574373 11.408202 7.713345 32 H 6.750059 7.912172 7.014550 8.774490 7.084394 33 H 5.677942 7.566271 7.154221 11.183164 8.003301 34 H 2.417685 4.136966 3.113554 7.022927 3.710323 35 H 2.120965 4.271890 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942012 37 H 4.824544 2.747029 2.727877 4.584581 2.163028 38 H 6.862700 5.078097 4.648515 2.672579 3.409082 39 H 6.175029 5.882364 4.631274 2.673416 3.409659 40 H 3.766224 4.026589 2.681057 4.593854 2.152746 41 H 4.889910 7.112159 6.239024 9.652589 6.843389 42 H 7.644922 10.048371 9.604959 13.828771 10.569449 43 H 6.509403 8.763864 8.638428 13.543824 9.826005 44 H 3.362193 5.082799 4.954851 9.800177 6.064191 45 H 2.556703 3.870140 3.483914 8.044565 4.413734 46 H 2.756319 4.798904 4.170238 8.520054 5.051945 47 H 2.703361 4.533274 4.421754 9.433930 5.597704 48 H 3.435156 5.727175 5.397665 10.191047 6.503889 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969148 9.001217 8.951525 7.851802 6.651552 27 C 8.629599 9.523778 9.272719 8.061639 6.992787 28 C 10.015904 10.908212 10.631950 9.400219 8.358324 29 C 10.781487 11.774909 11.625487 10.447681 9.322456 30 C 10.267554 11.364201 11.378698 10.293594 9.075437 31 C 8.911686 10.034866 10.111949 9.078051 7.825072 32 H 7.842196 8.271979 7.995001 7.245947 6.760558 33 H 9.008489 9.964301 10.021272 9.128865 8.081745 34 H 5.033276 5.923292 5.770249 4.663009 3.473484 35 H 6.797722 8.063969 8.383912 7.524647 6.151377 36 H 2.939969 4.261395 5.278706 5.289918 4.290124 37 H 1.085477 2.135634 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177833 8.955709 8.572888 7.310707 6.345530 42 H 11.860130 12.841139 12.662309 11.464749 10.363016 43 H 11.002511 12.152026 12.249442 11.209515 9.957828 44 H 7.009865 8.164847 8.485270 7.726492 6.497966 45 H 5.332706 6.430682 6.739300 6.041314 4.860160 46 H 6.416358 7.395333 7.257596 6.091062 4.863703 47 H 6.811923 7.961160 8.093212 7.110836 5.799075 48 H 7.819026 8.911518 8.890403 7.765948 6.489653 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515601 5.422705 6.202837 6.990172 7.062989 33 H 3.023740 3.494086 3.862132 3.852087 3.419337 34 H 3.192816 3.612047 4.998759 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061356 4.101102 36 H 7.271918 8.291043 9.587809 10.018604 9.198270 37 H 8.272854 9.075254 10.448487 11.099866 10.460997 38 H 9.976824 10.542777 11.928138 12.766038 12.311019 39 H 8.078099 8.101654 9.384533 10.524606 10.513282 40 H 5.842155 6.070914 7.414439 8.425301 8.267174 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955808 4.027124 45 H 3.453104 4.465717 5.684368 6.108044 5.412635 46 H 3.330242 3.685953 4.787262 5.492686 5.259206 47 H 4.009713 4.749341 5.680518 6.003728 5.435138 48 H 2.665284 3.207412 3.967531 4.284913 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375220 0.000000 33 H 2.970130 4.162347 0.000000 34 H 4.428717 4.969351 4.922934 0.000000 35 H 2.821326 7.100268 4.720829 3.481761 0.000000 36 H 7.828066 8.716042 8.491600 5.176626 5.218846 37 H 9.081420 8.303439 9.184942 5.562268 6.814876 38 H 10.966985 9.020374 10.801507 6.945604 8.936785 39 H 9.376402 7.299033 9.407852 4.962557 8.061063 40 H 7.074978 6.415015 7.504515 2.705017 5.604116 41 H 3.371173 5.063777 4.074913 3.175280 4.530896 42 H 3.392059 7.749089 4.614306 6.934011 6.070669 43 H 2.137671 7.868349 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689589 3.640504 2.568622 45 H 4.095214 4.609903 3.795319 2.551378 3.053843 46 H 4.260972 7.304633 6.152212 2.619822 3.063714 47 H 4.434545 8.526434 6.747281 3.867970 2.518161 48 H 3.081185 7.766460 5.620245 3.720722 2.482528 36 37 38 39 40 36 H 0.000000 37 H 2.324920 0.000000 38 H 4.727207 2.463013 0.000000 39 H 6.303771 4.963535 4.307103 0.000000 40 H 4.756834 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734847 9.995735 7.248836 5.381708 42 H 11.086741 12.184400 13.836716 11.499535 9.446283 43 H 9.712740 11.112644 13.068067 11.481075 9.189783 44 H 5.968995 7.012572 8.966079 8.252750 6.073873 45 H 4.769161 5.426194 7.242987 6.626379 4.572895 46 H 5.815112 6.862371 8.426554 6.310656 3.969476 47 H 5.433232 7.012661 8.901403 7.516293 5.117792 48 H 6.732365 8.112309 9.908610 8.019889 5.635977 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506313 0.000000 45 H 4.540443 7.163628 6.065945 1.773424 0.000000 46 H 3.524181 6.456840 6.094362 4.759445 4.398746 47 H 4.917293 6.927236 6.016210 4.914889 4.843462 48 H 3.562548 5.190037 4.588576 4.421627 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328335 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594907885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050933674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-69942.chk" B after Tr= -0.000019 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000038 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3112 1498. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000227 -0.000003039 -0.000002013 2 9 -0.000000525 -0.000001486 -0.000000848 3 9 0.000002203 0.000002861 0.000001371 4 8 0.000000636 0.000000780 0.000000292 5 7 -0.000001997 0.000000611 0.000000649 6 7 -0.000002256 0.000001491 0.000001651 7 7 -0.000002880 0.000002074 0.000002028 8 7 0.000000315 -0.000000783 -0.000000713 9 7 0.000000044 0.000001751 0.000001130 10 6 -0.000002695 0.000002364 0.000002022 11 6 -0.000002395 0.000001528 0.000001550 12 6 -0.000001529 -0.000000462 0.000000096 13 6 0.000000134 -0.000000091 -0.000000096 14 6 0.000000741 -0.000001328 -0.000000939 15 6 0.000002390 -0.000001026 -0.000001187 16 6 0.000000500 -0.000001708 -0.000001140 17 6 -0.000000522 -0.000002758 -0.000001646 18 6 0.000000145 -0.000001450 -0.000001111 19 6 -0.000000126 0.000001294 0.000000634 20 6 -0.000000015 -0.000000857 -0.000000493 21 6 -0.000000700 -0.000001121 -0.000000593 22 6 -0.000000571 -0.000000683 -0.000000263 23 6 0.000000032 0.000000513 0.000000381 24 6 0.000000734 0.000000978 0.000000596 25 6 0.000000743 0.000000145 0.000000032 26 6 0.000000457 0.000000243 0.000000117 27 6 0.000001258 0.000001424 0.000000623 28 6 0.000001485 0.000001806 0.000000799 29 6 0.000001192 0.000001070 0.000000462 30 6 0.000000566 -0.000000073 -0.000000155 31 6 0.000000285 -0.000000467 -0.000000413 32 1 -0.000003048 0.000003053 0.000002666 33 1 -0.000002264 0.000000762 0.000001057 34 1 0.000000577 0.000000421 0.000000221 35 1 0.000000350 -0.000002001 -0.000001361 36 1 -0.000000765 -0.000003352 -0.000001941 37 1 -0.000001388 -0.000002058 -0.000001048 38 1 -0.000001339 -0.000000910 -0.000000332 39 1 0.000001312 0.000001834 0.000000894 40 1 0.000001313 0.000000667 0.000000126 41 1 0.000001517 0.000001962 0.000000960 42 1 0.000001446 0.000001383 0.000000603 43 1 0.000000218 -0.000000650 -0.000000462 44 1 -0.000001824 -0.000000990 -0.000000281 45 1 -0.000001732 -0.000000594 -0.000000035 46 1 0.000002737 -0.000000373 -0.000000847 47 1 0.000002781 -0.000001885 -0.000001879 48 1 0.000002686 -0.000000868 -0.000001166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003352 RMS 0.000001388 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 0.000000051 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= -4.37D-11 DEPred=-1.14D-11 R= 3.82D+00 Trust test= 3.82D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00244 0.00316 0.00344 0.00468 0.00807 Eigenvalues --- 0.00882 0.01035 0.01374 0.01527 0.01652 Eigenvalues --- 0.01804 0.01889 0.02045 0.02064 0.02124 Eigenvalues --- 0.02133 0.02154 0.02170 0.02178 0.02180 Eigenvalues --- 0.02196 0.02203 0.02206 0.02217 0.02227 Eigenvalues --- 0.02231 0.02243 0.02245 0.02285 0.02428 Eigenvalues --- 0.02478 0.02546 0.02692 0.03233 0.04553 Eigenvalues --- 0.04797 0.04871 0.05143 0.05495 0.05539 Eigenvalues --- 0.05639 0.05950 0.06246 0.06694 0.06801 Eigenvalues --- 0.07494 0.08455 0.08469 0.09467 0.12435 Eigenvalues --- 0.14777 0.15567 0.15744 0.15896 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16009 Eigenvalues --- 0.16032 0.16044 0.16146 0.16674 0.18384 Eigenvalues --- 0.19192 0.19692 0.20746 0.22048 0.22156 Eigenvalues --- 0.22638 0.22939 0.23333 0.23569 0.23927 Eigenvalues --- 0.24226 0.24680 0.24860 0.24970 0.25021 Eigenvalues --- 0.25110 0.25287 0.25835 0.25859 0.26450 Eigenvalues --- 0.28029 0.28777 0.29711 0.30157 0.30452 Eigenvalues --- 0.31435 0.33303 0.34439 0.34463 0.34525 Eigenvalues --- 0.34629 0.34738 0.34828 0.34967 0.35300 Eigenvalues --- 0.35361 0.35387 0.35418 0.35428 0.35457 Eigenvalues --- 0.35695 0.35891 0.35928 0.36492 0.36882 Eigenvalues --- 0.40670 0.41183 0.41662 0.41964 0.42298 Eigenvalues --- 0.43017 0.43693 0.45355 0.45746 0.46334 Eigenvalues --- 0.46508 0.46807 0.46948 0.47061 0.47376 Eigenvalues --- 0.47735 0.47840 0.49092 0.50707 0.52249 Eigenvalues --- 0.52364 0.53980 0.54156 0.55964 0.59380 Eigenvalues --- 0.64180 0.67475 1.26727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.27465158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44100956D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 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 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.963299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981721 6.703362 2 9 0 -2.019127 10.795477 2.824705 3 9 0 2.458116 9.483333 0.049530 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084605 11.154928 5.098722 6 7 0 2.103596 10.869118 5.935401 7 7 0 2.711637 12.476452 4.463113 8 7 0 -0.528919 7.361612 6.475420 9 7 0 3.815433 4.270359 11.915543 10 6 0 3.051744 11.688499 5.515756 11 6 0 1.465368 12.105481 4.226613 12 6 0 -0.144993 10.402892 5.142851 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387788 8.320198 4.370312 15 6 0 -1.375310 7.097881 3.445197 16 6 0 -1.519083 7.872598 5.797874 17 6 0 -2.201534 7.295840 8.059982 18 6 0 -0.887850 7.036258 7.763462 19 6 0 3.017119 4.742022 11.213143 20 6 0 0.112479 6.452948 8.663843 21 6 0 -0.089543 6.420112 10.051926 22 6 0 0.857741 5.856875 10.892160 23 6 0 2.035654 5.320761 10.350527 24 6 0 2.253380 5.355745 8.965933 25 6 0 1.296600 5.918256 8.134720 26 6 0 0.059699 9.645613 2.766268 27 6 0 1.200301 9.326771 2.029632 28 6 0 1.345778 9.805294 0.735368 29 6 0 0.387849 10.604202 0.126935 30 6 0 -0.755475 10.928779 0.851346 31 6 0 -0.898596 10.448953 2.144233 32 1 0 4.022038 11.722467 5.992457 33 1 0 0.810978 12.491653 3.458177 34 1 0 0.855569 7.946879 5.349864 35 1 0 -2.243422 8.954068 4.123285 36 1 0 -2.739599 7.103062 8.977558 37 1 0 -0.985828 6.854472 10.483510 38 1 0 0.697938 5.836735 11.965261 39 1 0 3.166168 4.940307 8.551261 40 1 0 1.456521 5.940770 7.062114 41 1 0 1.970602 8.710542 2.476553 42 1 0 0.536258 10.961497 -0.886370 43 1 0 -1.537080 11.549960 0.426747 44 1 0 -0.973302 11.057943 4.870500 45 1 0 -0.280342 10.077079 6.175393 46 1 0 -0.495809 6.482831 3.648749 47 1 0 -2.271326 6.491203 3.599225 48 1 0 -1.345525 7.410959 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890315 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241398 4.795002 0.000000 5 N 5.412412 3.864390 5.493188 2.824620 0.000000 6 N 5.910258 5.165142 6.057191 3.048400 1.349096 7 N 7.602415 5.281116 5.338796 4.407892 2.190356 8 N 2.553866 5.228754 7.397036 2.729888 4.346033 9 N 9.345298 12.619928 13.031488 8.923524 10.065970 10 C 7.191939 5.809731 5.924084 3.986396 2.080445 11 C 6.560650 3.977834 5.030827 3.744493 1.345030 12 C 4.052732 3.006709 5.793418 2.422943 1.442018 13 C 4.016825 2.878996 4.879608 1.404568 2.474544 14 C 2.853690 2.985715 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247552 17 C 1.715163 6.299909 9.521807 4.943126 5.870292 18 C 2.541923 6.308949 8.757193 4.029345 5.287236 19 C 8.184714 11.505389 12.141613 7.890482 9.068965 20 C 3.980243 7.582667 9.428237 4.687316 5.980279 21 C 4.700863 8.666016 10.766699 6.000060 6.952074 22 C 6.075454 9.886859 11.544480 6.878645 7.853964 23 C 6.760069 10.151441 11.118275 6.680706 7.907178 24 C 6.290420 9.249847 9.827570 5.533101 7.067664 25 C 4.973107 7.935842 8.912306 4.403721 6.056811 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423440 3.626838 2.351045 2.646225 3.574194 28 C 7.602111 4.082693 1.345856 4.032707 4.574777 29 C 7.847050 3.620508 2.355493 4.945423 5.050489 30 C 6.924630 2.347068 3.613778 4.796094 4.634354 31 C 5.592080 1.355991 4.072803 3.683831 3.627740 32 H 7.984315 6.884013 6.540486 4.705184 3.122399 33 H 6.735179 3.359731 4.835486 4.234701 2.133798 34 H 4.082473 4.770200 5.746511 0.978423 3.226005 35 H 2.858042 2.264377 6.243402 3.360864 4.107435 36 H 2.451464 7.211838 10.601492 6.004568 6.788779 37 H 4.427233 8.675052 11.297770 6.503498 7.195593 38 H 6.777359 10.748085 12.584934 7.897604 8.693794 39 H 7.115853 9.693489 9.665395 5.728358 7.407729 40 H 4.910986 7.321472 7.920182 3.569746 5.583966 41 H 6.562220 4.515097 2.593322 2.247235 3.692667 42 H 8.885881 4.508840 2.598926 5.990173 6.013271 43 H 7.365883 2.559652 4.513849 5.766149 5.371837 44 H 4.112568 2.312556 6.123380 3.364487 2.072793 45 H 3.470338 3.842731 6.736312 2.720303 2.045498 46 H 4.222266 4.647414 5.539230 2.601401 5.140877 47 H 3.518841 4.380669 6.627277 3.931907 5.938105 48 H 4.645734 3.477142 4.927390 3.335226 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418637 6.380609 0.000000 9 N 9.068413 11.139885 7.617360 0.000000 10 C 1.321541 1.358160 5.697723 9.826967 0.000000 11 C 2.203607 1.321642 5.615924 11.226379 2.086229 12 C 2.429332 3.594723 3.342532 9.958026 3.465685 13 C 3.269802 4.340615 2.936963 9.934406 4.233514 14 C 4.597418 5.838522 2.467392 10.020240 5.689194 15 C 5.703168 6.831421 3.157243 10.328865 6.705206 16 C 4.703387 6.393438 1.304071 8.880262 5.960969 17 C 5.984672 7.994714 2.304952 7.760334 7.305167 18 C 5.194360 7.310562 1.376132 6.856445 6.497379 19 C 8.138206 10.270230 6.471681 1.163244 8.984150 20 C 5.559812 7.790016 2.454844 5.389723 6.779434 21 C 6.445874 8.704062 3.724361 4.831495 7.628920 22 C 7.158505 9.412139 4.867715 3.508887 8.229654 23 C 7.090996 9.290991 5.075290 2.592341 8.059500 24 C 6.293158 8.437407 4.238791 3.509739 7.255678 25 C 5.477160 7.648069 2.858159 4.832670 6.575348 26 C 3.964579 4.233876 4.395560 11.256471 4.548121 27 C 4.295323 4.257517 5.159175 11.407780 4.599854 28 C 5.361562 4.785053 6.514159 12.717350 5.413768 29 C 6.062363 5.263815 7.187358 13.814382 6.108308 30 C 5.833134 5.240326 6.663798 13.698328 6.068674 31 C 4.854137 4.745707 5.331746 12.485015 5.339366 32 H 2.100448 2.150474 6.321512 9.521530 1.081604 33 H 3.231117 2.150031 6.100524 12.171420 3.146382 34 H 3.231084 4.974771 1.877824 8.086145 4.341707 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847951 8.886479 3.348828 7.721684 8.157816 37 H 6.807880 9.029014 4.065802 5.637417 8.021745 38 H 7.978720 10.218760 5.828274 3.489238 9.021068 39 H 6.566779 8.585629 4.881137 3.491242 7.400370 40 H 5.096745 7.144596 2.510971 5.648938 6.162170 41 H 4.079310 4.321762 4.904912 10.593071 4.390199 42 H 7.000117 5.970287 8.263760 14.812606 6.916894 43 H 6.638021 5.933147 7.425974 14.616238 6.853795 44 H 3.261437 3.969497 4.054147 10.892011 4.124919 45 H 2.523506 4.200100 2.743277 9.134697 3.759601 46 H 5.587951 6.846487 2.960308 9.582365 6.570374 47 H 6.615421 7.835778 3.473628 10.542387 7.682451 48 H 6.030451 6.810521 4.158382 11.272828 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322341 1.554270 0.000000 14 C 4.742311 2.545382 1.562945 0.000000 15 C 5.810001 3.913925 2.553332 1.532988 0.000000 16 C 5.412311 2.952891 2.505849 1.501838 2.481118 17 C 7.160554 4.732101 4.781802 3.914735 4.692342 18 C 6.613922 4.330550 4.227247 3.662227 4.346128 19 C 10.268401 8.882164 8.852261 8.889932 9.229544 20 C 7.312349 5.297710 5.226335 4.916486 5.464771 21 C 8.287064 6.321758 6.462860 6.129967 6.764719 22 C 9.156626 7.397722 7.523689 7.324265 7.872983 23 C 9.157509 7.596260 7.556288 7.515288 7.904202 24 C 8.284989 6.770660 6.533838 6.570070 6.832346 25 C 7.320077 5.580451 5.285007 5.210186 5.524694 26 C 3.187391 2.502702 1.520221 2.534739 3.001855 27 C 3.552212 3.558088 2.529176 3.631828 3.688570 28 C 4.182577 4.690995 3.804189 4.784424 4.698678 29 C 4.496915 5.048154 4.346782 5.135738 5.139443 30 C 4.208229 4.366493 3.844375 4.425791 4.667765 31 C 3.559314 3.092208 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593406 7.550277 33 H 1.080671 2.848672 3.522510 4.802873 5.820034 34 H 4.350576 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746272 2.170260 1.093125 2.158437 36 H 8.079445 5.685581 5.840667 4.953336 5.698099 37 H 8.528202 6.466910 6.754099 6.299295 7.053283 38 H 9.988634 8.252612 8.483743 8.258395 8.858913 39 H 8.540200 7.240226 6.881403 7.045744 7.166033 40 H 6.785558 5.114582 4.578963 4.582311 4.737116 41 H 3.852736 3.801176 2.722401 3.875239 3.838499 42 H 5.321141 6.093247 5.431090 6.189598 6.110982 43 H 4.874657 5.049288 4.694474 5.099545 5.381284 44 H 2.731124 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751615 4.186711 46 H 5.982836 4.209785 2.771396 2.166148 1.092356 47 H 6.773227 4.712259 3.507700 2.172657 1.092990 48 H 5.769086 4.233848 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610503 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717017 3.032367 2.500799 3.716956 1.403091 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942771 3.759971 2.451511 2.424577 25 C 4.148298 3.760355 2.481851 3.717579 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517947 10.423897 7.311291 28 C 6.129577 8.516498 7.877231 11.756439 8.695974 29 C 6.577051 8.976825 8.524915 12.813361 9.496712 30 C 5.864424 8.200838 7.933888 12.644178 9.045524 31 C 4.513503 6.829045 6.574370 11.408200 7.713343 32 H 6.750065 7.912176 7.014557 8.774510 7.084404 33 H 5.677943 7.566261 7.154218 11.183172 8.003301 34 H 2.417686 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332027 9.781652 5.694079 36 H 3.491738 1.081030 2.215281 6.611517 2.942009 37 H 4.824534 2.747042 2.727876 4.584582 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175034 5.882356 4.631274 2.673415 3.409659 40 H 3.766230 4.026577 2.681055 4.593855 2.152745 41 H 4.889911 7.112157 6.239021 9.652583 6.843385 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509403 8.763864 8.638426 13.543821 9.826003 44 H 3.362190 5.082791 4.954844 9.800175 6.064186 45 H 2.556704 3.870134 3.483909 8.044564 4.413731 46 H 2.756317 4.798901 4.170233 8.520043 5.051938 47 H 2.703364 4.533284 4.421760 9.433930 5.597709 48 H 3.435156 5.727179 5.397663 10.191037 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969125 9.001196 8.951522 7.851819 6.651571 27 C 8.629575 9.523756 9.272714 8.061655 6.992807 28 C 10.015880 10.908190 10.631945 9.400235 8.358343 29 C 10.781463 11.774887 11.625483 10.447697 9.322475 30 C 10.267531 11.364181 11.378695 10.293611 9.075455 31 C 8.911663 10.034846 10.111946 9.078068 7.825091 32 H 7.842152 8.271942 7.995019 7.246023 6.760633 33 H 9.008444 9.964264 10.021278 9.128914 8.081796 34 H 5.033253 5.923273 5.770246 4.663026 3.473506 35 H 6.797713 8.063962 8.383911 7.524652 6.151384 36 H 2.939980 4.261401 5.278701 5.289905 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085121 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177808 8.955686 8.572883 7.310723 6.345550 42 H 11.860106 12.841117 12.662305 11.464765 10.363034 43 H 11.002489 12.152006 12.249439 11.209531 9.957845 44 H 7.009827 8.164815 8.485268 7.726520 6.497997 45 H 5.332665 6.430648 6.739298 6.041345 4.860197 46 H 6.416359 7.395331 7.257585 6.091043 4.863683 47 H 6.811943 7.961176 8.093213 7.110821 5.799059 48 H 7.819026 8.911516 8.890395 7.765935 6.489641 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422687 6.202814 6.990150 7.062973 33 H 3.023756 3.494107 3.862152 3.852101 3.419344 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271917 8.291042 9.587808 10.018605 9.198270 37 H 8.272813 9.075213 10.448446 11.099825 10.460957 38 H 9.976792 10.542744 11.928103 12.766004 12.310987 39 H 8.078131 8.101687 9.384567 10.524639 10.513313 40 H 5.842198 6.070958 7.414481 8.425341 8.267212 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973920 4.903731 4.955806 4.027124 45 H 3.453104 4.465715 5.684366 6.108043 5.412635 46 H 3.330248 3.685963 4.787274 5.492696 5.259214 47 H 4.009713 4.749344 5.680521 6.003729 5.435137 48 H 2.665282 3.207411 3.967532 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375210 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969357 4.922950 0.000000 35 H 2.821327 7.100269 4.720830 3.481762 0.000000 36 H 7.828066 8.716046 8.491589 5.176623 5.218849 37 H 9.081380 8.303352 9.184859 5.562232 6.814860 38 H 10.966954 9.020303 10.801444 6.945577 8.936775 39 H 9.376433 7.299156 9.407935 4.962589 8.061074 40 H 7.075016 6.415143 7.504609 2.705073 5.604129 41 H 3.371173 5.063760 4.074937 3.175279 4.530897 42 H 3.392059 7.749065 4.614318 6.934010 6.070670 43 H 2.137670 7.868334 3.948383 6.553170 4.571867 44 H 2.794455 5.162732 2.689579 3.640505 2.568623 45 H 4.095215 4.609907 3.795315 2.551381 3.053847 46 H 4.260978 7.304634 6.152231 2.619819 3.063715 47 H 4.434544 8.526436 6.747287 3.867971 2.518158 48 H 3.081186 7.766450 5.620256 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324952 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303755 4.963536 4.307103 0.000000 40 H 4.756814 4.301845 4.962572 2.478180 0.000000 41 H 8.187372 8.734807 9.995700 7.248871 5.381755 42 H 11.086742 12.184358 13.836681 11.499567 9.446322 43 H 9.712741 11.112604 13.068035 11.481105 9.189818 44 H 5.968988 7.012504 8.966030 8.252798 6.073934 45 H 4.769156 5.426120 7.242936 6.626432 4.572966 46 H 5.815109 6.862376 8.426556 6.310632 3.969444 47 H 5.433242 7.012692 8.901427 7.516267 5.117756 48 H 6.732370 8.112311 9.908610 8.019872 5.635958 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952279 4.506314 0.000000 45 H 4.540440 7.163626 6.065946 1.773424 0.000000 46 H 3.524191 6.456850 6.094369 4.759445 4.398747 47 H 4.917297 6.927238 6.016208 4.914887 4.843466 48 H 3.562546 5.190041 4.588580 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594465693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050491472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000041 0.000008 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000170 -0.000003146 -0.000001815 2 9 -0.000000439 -0.000001549 -0.000000849 3 9 0.000002250 0.000002836 0.000001346 4 8 0.000000714 0.000000773 0.000000529 5 7 -0.000002246 0.000000898 0.000001145 6 7 -0.000002181 0.000001261 0.000001302 7 7 -0.000002790 0.000002342 0.000002216 8 7 0.000000599 -0.000000992 -0.000000870 9 7 0.000000052 0.000001742 0.000001137 10 6 -0.000002827 0.000002382 0.000002107 11 6 -0.000002295 0.000000894 0.000001100 12 6 -0.000001339 -0.000000301 0.000000077 13 6 0.000000083 -0.000000108 -0.000000131 14 6 0.000000872 -0.000001179 -0.000001073 15 6 0.000002332 -0.000001111 -0.000001250 16 6 0.000000253 -0.000001625 -0.000001198 17 6 -0.000000391 -0.000002662 -0.000001727 18 6 -0.000000244 -0.000001488 -0.000000654 19 6 -0.000000020 0.000001238 0.000000742 20 6 -0.000000017 -0.000000785 -0.000000578 21 6 -0.000000769 -0.000001267 -0.000000585 22 6 -0.000000807 -0.000000581 -0.000000248 23 6 0.000000128 0.000000462 0.000000367 24 6 0.000000792 0.000000972 0.000000542 25 6 0.000000747 0.000000349 0.000000013 26 6 0.000000543 0.000000306 0.000000021 27 6 0.000001250 0.000001384 0.000000641 28 6 0.000001480 0.000001802 0.000000826 29 6 0.000001229 0.000001053 0.000000400 30 6 0.000000476 -0.000000052 -0.000000112 31 6 0.000000165 -0.000000387 -0.000000317 32 1 -0.000003059 0.000003061 0.000002685 33 1 -0.000002309 0.000000828 0.000000993 34 1 0.000000553 0.000000483 0.000000141 35 1 0.000000368 -0.000001944 -0.000001362 36 1 -0.000000726 -0.000003280 -0.000002066 37 1 -0.000001371 -0.000002130 -0.000001067 38 1 -0.000001346 -0.000000946 -0.000000320 39 1 0.000001350 0.000001863 0.000000877 40 1 0.000001339 0.000000672 0.000000099 41 1 0.000001497 0.000001986 0.000000934 42 1 0.000001457 0.000001393 0.000000568 43 1 0.000000214 -0.000000640 -0.000000464 44 1 -0.000001881 -0.000001012 -0.000000259 45 1 -0.000001746 -0.000000708 -0.000000043 46 1 0.000002780 -0.000000371 -0.000000850 47 1 0.000002779 -0.000001867 -0.000001829 48 1 0.000002672 -0.000000849 -0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 RMS 0.000001389 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 0.000000049 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 27 DE= -1.82D-12 DEPred=-2.96D-11 R= 6.14D-02 Trust test= 6.14D-02 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00254 0.00303 0.00323 0.00434 0.00819 Eigenvalues --- 0.00880 0.01037 0.01372 0.01538 0.01652 Eigenvalues --- 0.01804 0.01890 0.02045 0.02064 0.02125 Eigenvalues --- 0.02133 0.02155 0.02170 0.02175 0.02181 Eigenvalues --- 0.02196 0.02203 0.02206 0.02217 0.02226 Eigenvalues --- 0.02232 0.02243 0.02244 0.02285 0.02424 Eigenvalues --- 0.02480 0.02548 0.02718 0.03236 0.04551 Eigenvalues --- 0.04794 0.04864 0.05142 0.05494 0.05542 Eigenvalues --- 0.05639 0.05955 0.06240 0.06699 0.06833 Eigenvalues --- 0.07579 0.08458 0.08463 0.09440 0.12463 Eigenvalues --- 0.14906 0.15572 0.15764 0.15901 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16040 0.16153 0.16682 0.18396 Eigenvalues --- 0.19196 0.19716 0.20613 0.22048 0.22150 Eigenvalues --- 0.22620 0.22946 0.23343 0.23570 0.23916 Eigenvalues --- 0.24246 0.24686 0.24837 0.24971 0.25022 Eigenvalues --- 0.25103 0.25293 0.25835 0.25851 0.26456 Eigenvalues --- 0.28004 0.28819 0.29711 0.30170 0.30451 Eigenvalues --- 0.31322 0.33292 0.34435 0.34467 0.34531 Eigenvalues --- 0.34627 0.34754 0.34829 0.34965 0.35299 Eigenvalues --- 0.35361 0.35388 0.35421 0.35427 0.35463 Eigenvalues --- 0.35698 0.35894 0.35933 0.36499 0.36883 Eigenvalues --- 0.40561 0.41156 0.41703 0.41991 0.42310 Eigenvalues --- 0.43032 0.43737 0.45357 0.45813 0.46286 Eigenvalues --- 0.46523 0.46816 0.46935 0.47069 0.47382 Eigenvalues --- 0.47729 0.47839 0.49021 0.50704 0.52270 Eigenvalues --- 0.52432 0.53930 0.54159 0.55951 0.59386 Eigenvalues --- 0.64171 0.67512 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.76746169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54236235D-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 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.746424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981723 6.703364 2 9 0 -2.019124 10.795487 2.824712 3 9 0 2.458097 9.483313 0.049514 4 8 0 1.048859 8.394397 4.501523 5 7 0 1.084615 11.154927 5.098720 6 7 0 2.103599 10.869117 5.935408 7 7 0 2.711663 12.476430 4.463107 8 7 0 -0.528919 7.361621 6.475424 9 7 0 3.815436 4.270367 11.915545 10 6 0 3.051756 11.688487 5.515762 11 6 0 1.465394 12.105463 4.226600 12 6 0 -0.144987 10.402899 5.142849 13 6 0 -0.085086 9.167215 4.201969 14 6 0 -1.387788 8.320207 4.370316 15 6 0 -1.375316 7.097889 3.445201 16 6 0 -1.519083 7.872606 5.797878 17 6 0 -2.201538 7.295838 8.059982 18 6 0 -0.887852 7.036260 7.763465 19 6 0 3.017121 4.742029 11.213146 20 6 0 0.112477 6.452951 8.663846 21 6 0 -0.089569 6.420064 10.051924 22 6 0 0.857716 5.856828 10.892157 23 6 0 2.035655 5.320766 10.350530 24 6 0 2.253406 5.355801 8.965941 25 6 0 1.296624 5.918309 8.134728 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200293 9.326764 2.029625 28 6 0 1.345765 9.805282 0.735358 29 6 0 0.387835 10.604192 0.126928 30 6 0 -0.755483 10.928777 0.851346 31 6 0 -0.898598 10.448957 2.144234 32 1 0 4.022046 11.722453 5.992472 33 1 0 0.811013 12.491631 3.458154 34 1 0 0.855569 7.946885 5.349865 35 1 0 -2.243421 8.954079 4.123290 36 1 0 -2.739606 7.103059 8.977556 37 1 0 -0.985875 6.854382 10.483506 38 1 0 0.697893 5.836648 11.965255 39 1 0 3.166213 4.940403 8.551272 40 1 0 1.456565 5.940860 7.062126 41 1 0 1.970593 8.710532 2.476543 42 1 0 0.536241 10.961484 -0.886379 43 1 0 -1.537087 11.549961 0.426749 44 1 0 -0.973293 11.057954 4.870496 45 1 0 -0.280340 10.077088 6.175391 46 1 0 -0.495815 6.482838 3.648751 47 1 0 -2.271332 6.491213 3.599234 48 1 0 -1.345534 7.410966 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241396 4.795005 0.000000 5 N 5.412421 3.864389 5.493198 2.824615 0.000000 6 N 5.910261 5.165142 6.057216 3.048400 1.349096 7 N 7.602424 5.281122 5.338806 4.407878 2.190356 8 N 2.553866 5.228752 7.397037 2.729889 4.346030 9 N 9.345299 12.619925 13.031495 8.923525 10.065965 10 C 7.191943 5.809735 5.924111 3.986390 2.080445 11 C 6.560663 3.977838 5.030823 3.744476 1.345030 12 C 4.052742 3.006704 5.793422 2.422942 1.442018 13 C 4.016829 2.878994 4.879609 1.404568 2.474542 14 C 2.853690 2.985713 5.900252 2.441304 3.831317 15 C 3.744718 3.804172 5.649424 2.945059 5.024435 16 C 1.735699 4.199165 7.173285 2.923547 4.247551 17 C 1.715163 6.299910 9.521808 4.943130 5.870301 18 C 2.541923 6.308949 8.757196 4.029348 5.287240 19 C 8.184716 11.505387 12.141620 7.890483 9.068960 20 C 3.980243 7.582666 9.428241 4.687318 5.980280 21 C 4.700862 8.666031 10.766721 6.000079 6.952112 22 C 6.075454 9.886871 11.544502 6.878662 7.853995 23 C 6.760071 10.151440 11.118281 6.680707 7.907175 24 C 6.290422 9.249831 9.827559 5.533084 7.067625 25 C 4.973109 7.935825 8.912293 4.403700 6.056769 26 C 5.254107 2.376366 3.627589 2.356927 2.961220 27 C 6.423441 3.626838 2.351045 2.646228 3.574200 28 C 7.602110 4.082693 1.345856 4.032710 4.574786 29 C 7.847049 3.620509 2.355493 4.945425 5.050497 30 C 6.924629 2.347069 3.613778 4.796095 4.634360 31 C 5.592081 1.355991 4.072802 3.683832 3.627743 32 H 7.984316 6.884017 6.540522 4.705181 3.122399 33 H 6.735196 3.359736 4.835462 4.234681 2.133798 34 H 4.082475 4.770198 5.746514 0.978423 3.225998 35 H 2.858042 2.264376 6.243397 3.360864 4.107435 36 H 2.451462 7.211838 10.601493 6.004572 6.788790 37 H 4.427231 8.675082 11.297806 6.503530 7.195661 38 H 6.777358 10.748106 12.584965 7.897629 8.693845 39 H 7.115856 9.693462 9.665368 5.728326 7.407662 40 H 4.910991 7.321440 7.920149 3.569699 5.583887 41 H 6.562221 4.515097 2.593322 2.247239 3.692673 42 H 8.885879 4.508840 2.598926 5.990176 6.013281 43 H 7.365882 2.559652 4.513849 5.766150 5.371843 44 H 4.112583 2.312549 6.123380 3.364487 2.072794 45 H 3.470347 3.842722 6.736317 2.720303 2.045497 46 H 4.222262 4.647413 5.539219 2.601403 5.140874 47 H 3.518831 4.380670 6.627267 3.931909 5.938104 48 H 4.645728 3.477143 4.927380 3.335230 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418631 6.380601 0.000000 9 N 9.068403 11.139866 7.617361 0.000000 10 C 1.321541 1.358160 5.697715 9.826949 0.000000 11 C 2.203607 1.321642 5.615919 11.226367 2.086229 12 C 2.429331 3.594723 3.342534 9.958028 3.465684 13 C 3.269804 4.340611 2.936964 9.934407 4.233514 14 C 4.597417 5.838519 2.467393 10.020241 5.689193 15 C 5.703169 6.831415 3.157244 10.328868 6.705205 16 C 4.703383 6.393435 1.304071 8.880263 5.960965 17 C 5.984675 7.994722 2.304952 7.760336 7.305170 18 C 5.194358 7.310562 1.376133 6.856446 6.497375 19 C 8.138197 10.270213 6.471682 1.163244 8.984134 20 C 5.559808 7.790011 2.454844 5.389724 6.779427 21 C 6.445910 8.704099 3.724366 4.831495 7.628955 22 C 7.158535 9.412169 4.867719 3.508887 8.229683 23 C 7.090988 9.290977 5.075290 2.592341 8.059485 24 C 6.293109 8.437349 4.238787 3.509740 7.255619 25 C 5.477108 7.648012 2.858154 4.832670 6.575289 26 C 3.964588 4.233877 4.395561 11.256473 4.548129 27 C 4.295342 4.257519 5.159176 11.407785 4.599870 28 C 5.361583 4.785062 6.514160 12.717356 5.413791 29 C 6.062381 5.263829 7.187358 13.814387 6.108330 30 C 5.833146 5.240339 6.663798 13.698330 6.068691 31 C 4.854145 4.745714 5.331746 12.485016 5.339376 32 H 2.100447 2.150474 6.321502 9.521506 1.081604 33 H 3.231117 2.150031 6.100520 12.171410 3.146382 34 H 3.231080 4.974756 1.877825 8.086146 4.341698 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847955 8.886490 3.348829 7.721689 8.157821 37 H 6.807948 9.029088 4.065811 5.637415 8.021815 38 H 7.978772 10.218815 5.828280 3.489238 9.021122 39 H 6.566699 8.585534 4.881131 3.491243 7.400274 40 H 5.096652 7.144497 2.510961 5.648938 6.162068 41 H 4.079329 4.321760 4.904914 10.593077 4.390215 42 H 7.000137 5.970303 8.263760 14.812611 6.916919 43 H 6.638032 5.933162 7.425973 14.616239 6.853811 44 H 3.261435 3.969501 4.054151 10.892014 4.124919 45 H 2.523502 4.200100 2.743278 9.134700 3.759598 46 H 5.587951 6.846476 2.960311 9.582369 6.570371 47 H 6.615420 7.835773 3.473627 10.542388 7.682448 48 H 6.030455 6.810518 4.158384 11.272832 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322333 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809993 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160565 4.732113 4.781807 3.914736 4.692337 18 C 6.613925 4.330558 4.227251 3.662228 4.346127 19 C 10.268390 8.882167 8.852263 8.889933 9.229547 20 C 7.312348 5.297717 5.226338 4.916487 5.464771 21 C 8.287103 6.321793 6.462881 6.129974 6.764715 22 C 9.156657 7.397751 7.523706 7.324271 7.872980 23 C 9.157501 7.596264 7.556290 7.515289 7.904205 24 C 8.284941 6.770637 6.533823 6.570066 6.832353 25 C 7.320029 5.580424 5.284989 5.210181 5.524702 26 C 3.187385 2.502703 1.520221 2.534737 3.001853 27 C 3.552204 3.558091 2.529177 3.631825 3.688564 28 C 4.182573 4.690998 3.804190 4.784420 4.698671 29 C 4.496916 5.048156 4.346782 5.135734 5.139436 30 C 4.208233 4.366492 3.844374 4.425788 4.667761 31 C 3.559315 3.092206 2.557135 3.118705 3.626215 32 H 3.130729 4.452780 5.157875 6.593404 7.550278 33 H 1.080671 2.848672 3.522499 4.802869 5.820022 34 H 4.350561 2.660070 1.921380 2.476194 3.053750 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079459 5.685594 5.840672 4.953335 5.698093 37 H 8.528274 6.466970 6.754134 6.299308 7.053276 38 H 9.988688 8.252655 8.483769 8.258403 8.858907 39 H 8.540120 7.240183 6.881375 7.045736 7.166044 40 H 6.785471 5.114527 4.578924 4.582300 4.737130 41 H 3.852724 3.801181 2.722403 3.875236 3.838493 42 H 5.321144 6.093248 5.431090 6.189594 6.110974 43 H 4.874663 5.049286 4.694473 5.099542 5.381280 44 H 2.731130 1.090579 2.193337 2.813760 4.227907 45 H 3.310541 1.091154 2.181831 2.751612 4.186709 46 H 5.982823 4.209785 2.771395 2.166148 1.092356 47 H 6.773221 4.712259 3.507699 2.172657 1.092990 48 H 5.769079 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717022 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148295 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716518 10.204964 6.706515 27 C 4.869221 7.215422 6.517951 10.423901 7.311295 28 C 6.129575 8.516500 7.877234 11.756445 8.695978 29 C 6.577049 8.976825 8.524917 12.813365 9.496715 30 C 5.864422 8.200839 7.933890 12.644180 9.045526 31 C 4.513502 6.829047 6.574372 11.408200 7.713344 32 H 6.750059 7.912175 7.014550 8.774488 7.084393 33 H 5.677944 7.566277 7.154224 11.183163 8.003302 34 H 2.417686 4.136967 3.113554 7.022924 3.710323 35 H 2.120965 4.271892 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824542 2.747033 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175030 5.882362 4.631274 2.673416 3.409659 40 H 3.766224 4.026586 2.681057 4.593854 2.152746 41 H 4.889911 7.112160 6.239026 9.652589 6.843390 42 H 7.644921 10.048371 9.604958 13.828770 10.569449 43 H 6.509401 8.763864 8.638426 13.543822 9.826004 44 H 3.362196 5.082806 4.954855 9.800179 6.064195 45 H 2.556705 3.870146 3.483917 8.044568 4.413738 46 H 2.756317 4.798898 4.170233 8.520047 5.051939 47 H 2.703362 4.533273 4.421755 9.433930 5.597706 48 H 3.435156 5.727174 5.397663 10.191041 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969145 9.001214 8.951524 7.851804 6.651555 27 C 8.629596 9.523775 9.272719 8.061642 6.992792 28 C 10.015901 10.908210 10.631950 9.400222 8.358328 29 C 10.781483 11.774906 11.625486 10.447684 9.322460 30 C 10.267550 11.364197 11.378697 10.293597 9.075439 31 C 8.911681 10.034861 10.111947 9.078053 7.825074 32 H 7.842185 8.271968 7.994999 7.245955 6.760568 33 H 9.008483 9.964296 10.021272 9.128871 8.081753 34 H 5.033271 5.923288 5.770247 4.663011 3.473487 35 H 6.797721 8.063968 8.383912 7.524648 6.151378 36 H 2.939973 4.261398 5.278706 5.289916 4.290121 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145172 1.084696 41 H 8.177830 8.955707 8.572889 7.310711 6.345535 42 H 11.860126 12.841136 12.662309 11.464752 10.363019 43 H 11.002506 12.152021 12.249441 11.209516 9.957830 44 H 7.009863 8.164846 8.485273 7.726500 6.497975 45 H 5.332703 6.430680 6.739303 6.041323 4.860170 46 H 6.416354 7.395328 7.257589 6.091054 4.863695 47 H 6.811928 7.961163 8.093213 7.110834 5.799072 48 H 7.819024 8.911515 8.890398 7.765941 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385569 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515603 5.422709 6.202844 6.990178 7.062994 33 H 3.023739 3.494084 3.862131 3.852087 3.419338 34 H 3.192817 3.612049 4.998760 5.878701 5.632393 35 H 2.761175 4.047406 5.008481 5.061353 4.101099 36 H 7.271919 8.291045 9.587810 10.018605 9.198270 37 H 8.272847 9.075248 10.448481 11.099859 10.460990 38 H 9.976819 10.542773 11.928133 12.766032 12.311014 39 H 8.078103 8.101659 9.384539 10.524612 10.513286 40 H 5.842162 6.070921 7.414447 8.425308 8.267180 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973920 4.903731 4.955804 4.027120 45 H 3.453104 4.465718 5.684369 6.108044 5.412633 46 H 3.330244 3.685955 4.787265 5.492689 5.259209 47 H 4.009711 4.749337 5.680513 6.003722 5.435133 48 H 2.665280 3.207405 3.967524 4.284908 3.887963 31 32 33 34 35 31 C 0.000000 32 H 6.375223 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969349 4.922933 0.000000 35 H 2.821324 7.100269 4.720832 3.481762 0.000000 36 H 7.828067 8.716047 8.491608 5.176627 5.218848 37 H 9.081412 8.303420 9.184931 5.562262 6.814874 38 H 10.966979 9.020357 10.801498 6.945599 8.936784 39 H 9.376406 7.299048 9.407862 4.962561 8.061064 40 H 7.074983 6.415035 7.504529 2.705026 5.604118 41 H 3.371173 5.063782 4.074911 3.175282 4.530895 42 H 3.392059 7.749096 4.614306 6.934012 6.070665 43 H 2.137670 7.868353 3.948384 6.553170 4.571863 44 H 2.794451 5.162731 2.689588 3.640505 2.568625 45 H 4.095211 4.609903 3.795319 2.551381 3.053843 46 H 4.260975 7.304633 6.152213 2.619821 3.063714 47 H 4.434542 8.526434 6.747280 3.867972 2.518159 48 H 3.081184 7.766456 5.620242 3.720718 2.482529 36 37 38 39 40 36 H 0.000000 37 H 2.324929 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303768 4.963535 4.307103 0.000000 40 H 4.756829 4.301846 4.962571 2.478178 0.000000 41 H 8.187376 8.734842 9.995731 7.248842 5.381717 42 H 11.086742 12.184393 13.836711 11.499540 9.446290 43 H 9.712739 11.112636 13.068060 11.481078 9.189787 44 H 5.969004 7.012565 8.966075 8.252760 6.073886 45 H 4.769169 5.426184 7.242982 6.626391 4.572911 46 H 5.815105 6.862368 8.426549 6.310647 3.969465 47 H 5.433230 7.012667 8.901408 7.516288 5.117785 48 H 6.732364 8.112308 9.908607 8.019881 5.635969 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952277 4.506309 0.000000 45 H 4.540446 7.163627 6.065943 1.773424 0.000000 46 H 3.524183 6.456842 6.094365 4.759446 4.398747 47 H 4.917291 6.927230 6.016205 4.914890 4.843464 48 H 3.562540 5.190032 4.588576 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594194821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050220578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2773 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000267 -0.000003047 -0.000002065 2 9 -0.000000510 -0.000001454 -0.000000999 3 9 0.000002233 0.000002863 0.000001341 4 8 0.000000632 0.000000871 0.000000042 5 7 -0.000001881 0.000000771 0.000000560 6 7 -0.000002264 0.000001664 0.000001804 7 7 -0.000002949 0.000002223 0.000001938 8 7 0.000000240 -0.000000809 -0.000000590 9 7 0.000000005 0.000001785 0.000001102 10 6 -0.000002694 0.000002042 0.000002079 11 6 -0.000002498 0.000001416 0.000001576 12 6 -0.000001526 -0.000000607 0.000000042 13 6 0.000000139 -0.000000030 -0.000000127 14 6 0.000000764 -0.000001398 -0.000000880 15 6 0.000002381 -0.000001033 -0.000001136 16 6 0.000000465 -0.000001742 -0.000001177 17 6 -0.000000375 -0.000002640 -0.000001762 18 6 0.000000157 -0.000001596 -0.000001037 19 6 0.000000151 0.000001108 0.000000862 20 6 0.000000015 -0.000000786 -0.000000504 21 6 -0.000000748 -0.000001253 -0.000000742 22 6 -0.000000596 -0.000000607 -0.000000247 23 6 -0.000000190 0.000000635 0.000000318 24 6 0.000000687 0.000000975 0.000000407 25 6 0.000000767 0.000000287 0.000000105 26 6 0.000000592 0.000000185 0.000000160 27 6 0.000001267 0.000001398 0.000000626 28 6 0.000001422 0.000001784 0.000000937 29 6 0.000001250 0.000001069 0.000000399 30 6 0.000000568 -0.000000057 -0.000000194 31 6 0.000000138 -0.000000415 -0.000000293 32 1 -0.000003004 0.000003086 0.000002665 33 1 -0.000002253 0.000000780 0.000001094 34 1 0.000000492 0.000000433 0.000000294 35 1 0.000000384 -0.000001967 -0.000001329 36 1 -0.000000740 -0.000003334 -0.000001910 37 1 -0.000001398 -0.000002061 -0.000001040 38 1 -0.000001321 -0.000000924 -0.000000312 39 1 0.000001340 0.000001817 0.000000908 40 1 0.000001302 0.000000625 0.000000160 41 1 0.000001517 0.000001959 0.000000966 42 1 0.000001436 0.000001386 0.000000614 43 1 0.000000208 -0.000000643 -0.000000475 44 1 -0.000001805 -0.000000989 -0.000000250 45 1 -0.000001702 -0.000000607 -0.000000010 46 1 0.000002733 -0.000000371 -0.000000872 47 1 0.000002771 -0.000001920 -0.000001877 48 1 0.000002666 -0.000000874 -0.000001175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003334 RMS 0.000001390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000076 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= 1.00D-11 DEPred=-1.75D-11 R=-5.73D-01 Trust test=-5.73D-01 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00245 0.00316 0.00341 0.00458 0.00809 Eigenvalues --- 0.00877 0.01029 0.01377 0.01528 0.01652 Eigenvalues --- 0.01804 0.01891 0.02045 0.02064 0.02124 Eigenvalues --- 0.02133 0.02156 0.02171 0.02179 0.02180 Eigenvalues --- 0.02196 0.02203 0.02207 0.02217 0.02227 Eigenvalues --- 0.02232 0.02243 0.02245 0.02285 0.02431 Eigenvalues --- 0.02478 0.02551 0.02736 0.03240 0.04553 Eigenvalues --- 0.04795 0.04868 0.05142 0.05490 0.05538 Eigenvalues --- 0.05639 0.05954 0.06231 0.06694 0.06807 Eigenvalues --- 0.07512 0.08453 0.08470 0.09457 0.12436 Eigenvalues --- 0.14796 0.15567 0.15748 0.15899 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16025 0.16039 0.16150 0.16682 0.18452 Eigenvalues --- 0.19191 0.19713 0.20749 0.22049 0.22174 Eigenvalues --- 0.22644 0.22944 0.23339 0.23572 0.23928 Eigenvalues --- 0.24237 0.24681 0.24848 0.24969 0.25021 Eigenvalues --- 0.25114 0.25281 0.25833 0.25860 0.26521 Eigenvalues --- 0.28053 0.28822 0.29755 0.30163 0.30447 Eigenvalues --- 0.31415 0.33297 0.34438 0.34468 0.34520 Eigenvalues --- 0.34624 0.34733 0.34837 0.34971 0.35300 Eigenvalues --- 0.35360 0.35388 0.35421 0.35428 0.35464 Eigenvalues --- 0.35703 0.35892 0.35933 0.36501 0.36883 Eigenvalues --- 0.40615 0.41144 0.41684 0.41919 0.42302 Eigenvalues --- 0.43030 0.43748 0.45356 0.45758 0.46311 Eigenvalues --- 0.46502 0.46781 0.46941 0.47068 0.47377 Eigenvalues --- 0.47730 0.47840 0.49006 0.50787 0.52303 Eigenvalues --- 0.52380 0.53911 0.54156 0.55926 0.59390 Eigenvalues --- 0.64155 0.67504 1.26724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-8.22709202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44598418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 -0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94252 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 -0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 -0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00001 0.00001 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00001 -0.00001 0.00876 D9 3.06076 -0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01048 0.00000 0.00000 0.00001 0.00001 -0.01047 D11 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D12 -3.05314 0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 -0.00000 0.00000 -0.00000 -0.00000 0.09609 D14 -1.55951 -0.00000 0.00000 0.00001 0.00001 -1.55950 D15 2.58406 -0.00000 0.00000 0.00001 0.00001 2.58407 D16 0.53483 0.00000 0.00000 0.00001 0.00001 0.53484 D17 1.47346 0.00000 0.00000 0.00001 0.00001 1.47347 D18 -0.66616 0.00000 0.00000 0.00001 0.00001 -0.66615 D19 -2.71539 0.00000 0.00000 0.00002 0.00002 -2.71537 D20 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12923 D22 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D25 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D26 -0.00869 -0.00000 0.00000 0.00000 0.00000 -0.00869 D27 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D28 0.01489 -0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 -3.13816 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0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-1.768364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981725 6.703364 2 9 0 -2.019127 10.795478 2.824703 3 9 0 2.458116 9.483330 0.049530 4 8 0 1.048858 8.394394 4.501523 5 7 0 1.084605 11.154930 5.098721 6 7 0 2.103596 10.869121 5.935399 7 7 0 2.711637 12.476452 4.463108 8 7 0 -0.528919 7.361613 6.475421 9 7 0 3.815432 4.270355 11.915542 10 6 0 3.051745 11.688501 5.515752 11 6 0 1.465368 12.105481 4.226610 12 6 0 -0.144993 10.402893 5.142851 13 6 0 -0.085087 9.167212 4.201970 14 6 0 -1.387788 8.320200 4.370313 15 6 0 -1.375311 7.097882 3.445199 16 6 0 -1.519083 7.872600 5.797876 17 6 0 -2.201534 7.295843 8.059983 18 6 0 -0.887850 7.036259 7.763464 19 6 0 3.017119 4.742019 11.213143 20 6 0 0.112479 6.452948 8.663844 21 6 0 -0.089547 6.420103 10.051926 22 6 0 0.857737 5.856866 10.892159 23 6 0 2.035654 5.320759 10.350528 24 6 0 2.253384 5.355752 8.965934 25 6 0 1.296604 5.918264 8.134722 26 6 0 0.059699 9.645614 2.766267 27 6 0 1.200301 9.326770 2.029632 28 6 0 1.345779 9.805291 0.735368 29 6 0 0.387849 10.604199 0.126934 30 6 0 -0.755474 10.928777 0.851345 31 6 0 -0.898596 10.448953 2.144232 32 1 0 4.022039 11.722469 5.992453 33 1 0 0.810977 12.491653 3.458174 34 1 0 0.855568 7.946881 5.349864 35 1 0 -2.243422 8.954069 4.123286 36 1 0 -2.739599 7.103067 8.977561 37 1 0 -0.985835 6.854456 10.483510 38 1 0 0.697931 5.836718 11.965260 39 1 0 3.166174 4.940320 8.551262 40 1 0 1.456528 5.940784 7.062116 41 1 0 1.970601 8.710541 2.476554 42 1 0 0.536259 10.961494 -0.886371 43 1 0 -1.537079 11.549959 0.426745 44 1 0 -0.973302 11.057944 4.870501 45 1 0 -0.280341 10.077081 6.175394 46 1 0 -0.495810 6.482832 3.648751 47 1 0 -2.271327 6.491204 3.599228 48 1 0 -1.345526 7.410959 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623640 4.241398 4.795001 0.000000 5 N 5.412412 3.864390 5.493188 2.824621 0.000000 6 N 5.910258 5.165143 6.057190 3.048400 1.349096 7 N 7.602414 5.281115 5.338794 4.407891 2.190356 8 N 2.553866 5.228756 7.397036 2.729889 4.346035 9 N 9.345298 12.619931 13.031487 8.923526 10.065974 10 C 7.191938 5.809731 5.924083 3.986396 2.080445 11 C 6.560649 3.977833 5.030827 3.744492 1.345030 12 C 4.052731 3.006711 5.793418 2.422942 1.442018 13 C 4.016824 2.878997 4.879608 1.404568 2.474544 14 C 2.853690 2.985717 5.900256 2.441304 3.831319 15 C 3.744724 3.804173 5.649433 2.945057 5.024436 16 C 1.735699 4.199168 7.173287 2.923546 4.247552 17 C 1.715163 6.299911 9.521806 4.943126 5.870292 18 C 2.541923 6.308952 8.757192 4.029345 5.287238 19 C 8.184715 11.505392 12.141612 7.890484 9.068968 20 C 3.980243 7.582670 9.428236 4.687317 5.980281 21 C 4.700863 8.666021 10.766702 6.000063 6.952083 22 C 6.075454 9.886864 11.544482 6.878649 7.853973 23 C 6.760070 10.151444 11.118274 6.680707 7.907181 24 C 6.290420 9.249848 9.827567 5.533100 7.067662 25 C 4.973107 7.935842 8.912302 4.403718 6.056808 26 C 5.254105 2.376367 3.627590 2.356926 2.961217 27 C 6.423440 3.626839 2.351045 2.646224 3.574194 28 C 7.602111 4.082693 1.345856 4.032706 4.574777 29 C 7.847051 3.620508 2.355493 4.945422 5.050489 30 C 6.924631 2.347068 3.613778 4.796094 4.634354 31 C 5.592081 1.355991 4.072803 3.683831 3.627740 32 H 7.984315 6.884013 6.540484 4.705184 3.122399 33 H 6.735178 3.359729 4.835486 4.234701 2.133798 34 H 4.082472 4.770201 5.746510 0.978423 3.226006 35 H 2.858041 2.264379 6.243402 3.360864 4.107435 36 H 2.451463 7.211840 10.601491 6.004568 6.788779 37 H 4.427232 8.675060 11.297775 6.503503 7.195606 38 H 6.777359 10.748092 12.584937 7.897609 8.693805 39 H 7.115854 9.693487 9.665388 5.728354 7.407722 40 H 4.910987 7.321469 7.920175 3.569739 5.583957 41 H 6.562219 4.515097 2.593322 2.247234 3.692667 42 H 8.885881 4.508840 2.598926 5.990172 6.013271 43 H 7.365884 2.559652 4.513849 5.766149 5.371837 44 H 4.112566 2.312558 6.123381 3.364487 2.072793 45 H 3.470337 3.842733 6.736312 2.720303 2.045498 46 H 4.222266 4.647415 5.539229 2.601402 5.140878 47 H 3.518842 4.380670 6.627277 3.931908 5.938106 48 H 4.645735 3.477142 4.927390 3.335226 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418639 6.380610 0.000000 9 N 9.068418 11.139890 7.617360 0.000000 10 C 1.321541 1.358160 5.697725 9.826973 0.000000 11 C 2.203607 1.321642 5.615925 11.226383 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269803 4.340614 2.936964 9.934408 4.233514 14 C 4.597419 5.838521 2.467392 10.020240 5.689194 15 C 5.703169 6.831420 3.157242 10.328864 6.705206 16 C 4.703388 6.393438 1.304071 8.880263 5.960970 17 C 5.984673 7.994715 2.304952 7.760334 7.305168 18 C 5.194362 7.310564 1.376132 6.856445 6.497381 19 C 8.138211 10.270235 6.471681 1.163244 8.984156 20 C 5.559815 7.790020 2.454844 5.389723 6.779438 21 C 6.445885 8.704072 3.724362 4.831495 7.628931 22 C 7.158515 9.412150 4.867716 3.508887 8.229665 23 C 7.091001 9.290995 5.075290 2.592341 8.059505 24 C 6.293156 8.437405 4.238790 3.509739 7.255676 25 C 5.477157 7.648065 2.858158 4.832670 6.575344 26 C 3.964579 4.233874 4.395560 11.256472 4.548120 27 C 4.295323 4.257516 5.159175 11.407780 4.599853 28 C 5.361562 4.785051 6.514159 12.717350 5.413767 29 C 6.062362 5.263813 7.187358 13.814383 6.108306 30 C 5.833134 5.240324 6.663799 13.698329 6.068673 31 C 4.854137 4.745706 5.331748 12.485017 5.339365 32 H 2.100447 2.150474 6.321514 9.521537 1.081604 33 H 3.231117 2.150031 6.100525 12.171424 3.146382 34 H 3.231086 4.974771 1.877824 8.086146 4.341708 35 H 5.084068 6.088946 3.317827 10.925481 6.120038 36 H 6.847952 8.886479 3.348828 7.721685 8.157817 37 H 6.807895 9.029030 4.065804 5.637416 8.021761 38 H 7.978734 10.218775 5.828275 3.489238 9.021083 39 H 6.566772 8.585621 4.881136 3.491242 7.400362 40 H 5.096734 7.144585 2.510969 5.648938 6.162159 41 H 4.079309 4.321761 4.904911 10.593071 4.390198 42 H 7.000116 5.970285 8.263761 14.812606 6.916892 43 H 6.638021 5.933145 7.425976 14.616240 6.853794 44 H 3.261436 3.969498 4.054147 10.892013 4.124919 45 H 2.523506 4.200100 2.743278 9.134699 3.759600 46 H 5.587952 6.846487 2.960307 9.582364 6.570375 47 H 6.615422 7.835778 3.473627 10.542386 7.682451 48 H 6.030451 6.810521 4.158382 11.272827 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545382 1.562945 0.000000 15 C 5.810001 3.913925 2.553332 1.532988 0.000000 16 C 5.412311 2.952891 2.505849 1.501838 2.481118 17 C 7.160554 4.732101 4.781802 3.914735 4.692341 18 C 6.613923 4.330551 4.227248 3.662228 4.346128 19 C 10.268405 8.882167 8.852263 8.889932 9.229543 20 C 7.312352 5.297712 5.226336 4.916486 5.464770 21 C 8.287074 6.321764 6.462864 6.129969 6.764718 22 C 9.156635 7.397728 7.523692 7.324266 7.872982 23 C 9.157513 7.596262 7.556289 7.515288 7.904202 24 C 8.284987 6.770658 6.533837 6.570069 6.832346 25 C 7.320074 5.580447 5.285005 5.210185 5.524695 26 C 3.187390 2.502703 1.520221 2.534739 3.001856 27 C 3.552211 3.558088 2.529176 3.631828 3.688570 28 C 4.182576 4.690995 3.804189 4.784424 4.698678 29 C 4.496914 5.048155 4.346782 5.135738 5.139443 30 C 4.208228 4.366494 3.844375 4.425792 4.667766 31 C 3.559313 3.092209 2.557136 3.118708 3.626218 32 H 3.130729 4.452781 5.157873 6.593406 7.550278 33 H 1.080671 2.848672 3.522509 4.802873 5.820033 34 H 4.350576 2.660071 1.921380 2.476193 3.053747 35 H 4.867976 2.746272 2.170260 1.093125 2.158437 36 H 8.079444 5.685581 5.840667 4.953335 5.698099 37 H 8.528216 6.466920 6.754105 6.299297 7.053281 38 H 9.988646 8.252620 8.483748 8.258397 8.858911 39 H 8.540193 7.240221 6.881400 7.045743 7.166033 40 H 6.785549 5.114574 4.578958 4.582309 4.737117 41 H 3.852736 3.801176 2.722401 3.875238 3.838499 42 H 5.321140 6.093248 5.431090 6.189598 6.110982 43 H 4.874655 5.049289 4.694474 5.099546 5.381285 44 H 2.731125 1.090579 2.193337 2.813757 4.227906 45 H 3.310539 1.091154 2.181831 2.751615 4.186711 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712259 3.507700 2.172657 1.092990 48 H 5.769086 4.233848 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942772 3.759972 2.451511 2.424577 25 C 4.148298 3.760356 2.481851 3.717579 1.402858 26 C 3.850555 6.217557 5.716515 10.204963 6.706513 27 C 4.869222 7.215419 6.517947 10.423897 7.311291 28 C 6.129577 8.516498 7.877231 11.756439 8.695974 29 C 6.577051 8.976825 8.524916 12.813361 9.496712 30 C 5.864425 8.200839 7.933890 12.644180 9.045526 31 C 4.513504 6.829046 6.574372 11.408202 7.713344 32 H 6.750066 7.912177 7.014560 8.774517 7.084408 33 H 5.677943 7.566261 7.154219 11.183176 8.003303 34 H 2.417685 4.136964 3.113551 7.022925 3.710321 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673415 3.409659 40 H 3.766229 4.026579 2.681056 4.593855 2.152746 41 H 4.889910 7.112156 6.239021 9.652583 6.843384 42 H 7.644924 10.048371 9.604957 13.828766 10.569446 43 H 6.509404 8.763865 8.638427 13.543823 9.826005 44 H 3.362189 5.082790 4.954845 9.800177 6.064187 45 H 2.556704 3.870134 3.483910 8.044565 4.413732 46 H 2.756316 4.798901 4.170232 8.520042 5.051937 47 H 2.703364 4.533283 4.421759 9.433928 5.597708 48 H 3.435156 5.727178 5.397663 10.191037 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969128 9.001200 8.951523 7.851817 6.651569 27 C 8.629578 9.523758 9.272714 8.061653 6.992804 28 C 10.015883 10.908192 10.631945 9.400232 8.358340 29 C 10.781467 11.774890 11.625483 10.447695 9.322472 30 C 10.267536 11.364185 11.378696 10.293609 9.075453 31 C 8.911668 10.034850 10.111948 9.078067 7.825089 32 H 7.842164 8.271955 7.995025 7.246021 6.760629 33 H 9.008452 9.964272 10.021281 9.128912 8.081793 34 H 5.033257 5.923277 5.770247 4.663024 3.473504 35 H 6.797715 8.063963 8.383911 7.524652 6.151383 36 H 2.939979 4.261400 5.278702 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177810 8.955688 8.572883 7.310720 6.345546 42 H 11.860110 12.841120 12.662305 11.464762 10.363031 43 H 11.002494 12.152010 12.249441 11.209530 9.957844 44 H 7.009833 8.164820 8.485269 7.726517 6.497994 45 H 5.332672 6.430654 6.739300 6.041342 4.860193 46 H 6.416357 7.395329 7.257584 6.091043 4.863684 47 H 6.811940 7.961173 8.093212 7.110822 5.799060 48 H 7.819025 8.911515 8.890395 7.765935 6.489641 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444984 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515591 5.422686 6.202812 6.990148 7.062972 33 H 3.023755 3.494107 3.862152 3.852100 3.419343 34 H 3.192816 3.612046 4.998757 5.878699 5.632392 35 H 2.761177 4.047409 5.008486 5.061358 4.101105 36 H 7.271916 8.291042 9.587808 10.018605 9.198271 37 H 8.272819 9.075218 10.448451 11.099831 10.460964 38 H 9.976797 10.542748 11.928108 12.766009 12.310993 39 H 8.078127 8.101682 9.384561 10.524634 10.513309 40 H 5.842192 6.070951 7.414474 8.425335 8.267207 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973921 4.903733 4.955809 4.027126 45 H 3.453105 4.465714 5.684366 6.108044 5.412637 46 H 3.330249 3.685963 4.787273 5.492697 5.259215 47 H 4.009713 4.749344 5.680521 6.003730 5.435138 48 H 2.665282 3.207411 3.967533 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375209 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428717 4.969359 4.922949 0.000000 35 H 2.821328 7.100269 4.720829 3.481761 0.000000 36 H 7.828067 8.716047 8.491588 5.176623 5.218848 37 H 9.081387 8.303370 9.184872 5.562237 6.814862 38 H 10.966960 9.020320 10.801455 6.945581 8.936777 39 H 9.376430 7.299148 9.407929 4.962586 8.061072 40 H 7.075012 6.415131 7.504600 2.705067 5.604127 41 H 3.371173 5.063759 4.074937 3.175278 4.530897 42 H 3.392059 7.749062 4.614318 6.934009 6.070671 43 H 2.137670 7.868333 3.948382 6.553170 4.571869 44 H 2.794457 5.162732 2.689580 3.640504 2.568622 45 H 4.095216 4.609907 3.795315 2.551380 3.053848 46 H 4.260978 7.304635 6.152230 2.619818 3.063715 47 H 4.434544 8.526436 6.747287 3.867970 2.518158 48 H 3.081186 7.766450 5.620255 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324947 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303757 4.963535 4.307103 0.000000 40 H 4.756817 4.301845 4.962572 2.478179 0.000000 41 H 8.187371 8.734811 9.995704 7.248865 5.381748 42 H 11.086742 12.184365 13.836686 11.499561 9.446316 43 H 9.712742 11.112612 13.068042 11.481102 9.189814 44 H 5.968986 7.012513 8.966037 8.252793 6.073926 45 H 4.769155 5.426131 7.242944 6.626426 4.572958 46 H 5.815109 6.862373 8.426553 6.310632 3.969446 47 H 5.433242 7.012688 8.901423 7.516269 5.117759 48 H 6.732370 8.112310 9.908609 8.019872 5.635959 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952281 4.506317 0.000000 45 H 4.540439 7.163627 6.065948 1.773424 0.000000 46 H 3.524191 6.456850 6.094370 4.759445 4.398747 47 H 4.917297 6.927238 6.016209 4.914887 4.843467 48 H 3.562546 5.190041 4.588580 4.421627 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593309771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049335602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000029 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000242 -0.000003130 -0.000001897 2 9 -0.000000360 -0.000001595 -0.000000804 3 9 0.000002253 0.000002836 0.000001338 4 8 0.000000702 0.000000693 0.000000611 5 7 -0.000002309 0.000000827 0.000001195 6 7 -0.000002220 0.000001306 0.000001216 7 7 -0.000002739 0.000002392 0.000002319 8 7 0.000000460 -0.000000984 -0.000000862 9 7 0.000000024 0.000001762 0.000001110 10 6 -0.000002756 0.000002391 0.000002073 11 6 -0.000002262 0.000000843 0.000001090 12 6 -0.000001413 -0.000000288 0.000000066 13 6 0.000000124 -0.000000089 -0.000000170 14 6 0.000000797 -0.000001211 -0.000001058 15 6 0.000002362 -0.000001052 -0.000001243 16 6 0.000000456 -0.000001622 -0.000001091 17 6 -0.000000461 -0.000002674 -0.000001633 18 6 -0.000000039 -0.000001422 -0.000000910 19 6 0.000000023 0.000001211 0.000000781 20 6 -0.000000022 -0.000000831 -0.000000531 21 6 -0.000000782 -0.000001223 -0.000000623 22 6 -0.000000795 -0.000000607 -0.000000221 23 6 0.000000102 0.000000476 0.000000349 24 6 0.000000799 0.000000987 0.000000513 25 6 0.000000701 0.000000339 0.000000001 26 6 0.000000438 0.000000352 -0.000000000 27 6 0.000001252 0.000001400 0.000000627 28 6 0.000001518 0.000001780 0.000000843 29 6 0.000001194 0.000001075 0.000000390 30 6 0.000000492 -0.000000061 -0.000000105 31 6 0.000000149 -0.000000418 -0.000000251 32 1 -0.000003073 0.000003066 0.000002670 33 1 -0.000002323 0.000000823 0.000000970 34 1 0.000000621 0.000000439 0.000000172 35 1 0.000000353 -0.000001925 -0.000001393 36 1 -0.000000755 -0.000003309 -0.000002019 37 1 -0.000001364 -0.000002123 -0.000001061 38 1 -0.000001340 -0.000000941 -0.000000302 39 1 0.000001354 0.000001853 0.000000888 40 1 0.000001335 0.000000681 0.000000116 41 1 0.000001493 0.000001995 0.000000920 42 1 0.000001459 0.000001395 0.000000559 43 1 0.000000218 -0.000000642 -0.000000465 44 1 -0.000001906 -0.000000993 -0.000000284 45 1 -0.000001744 -0.000000702 -0.000000065 46 1 0.000002772 -0.000000365 -0.000000850 47 1 0.000002785 -0.000001865 -0.000001831 48 1 0.000002671 -0.000000850 -0.000001149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000064 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= 1.55D-11 DEPred=-1.77D-11 R=-8.74D-01 Trust test=-8.74D-01 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00255 0.00301 0.00323 0.00435 0.00820 Eigenvalues --- 0.00876 0.01031 0.01375 0.01539 0.01653 Eigenvalues --- 0.01805 0.01891 0.02045 0.02064 0.02125 Eigenvalues --- 0.02133 0.02155 0.02170 0.02177 0.02181 Eigenvalues --- 0.02196 0.02203 0.02206 0.02217 0.02227 Eigenvalues --- 0.02232 0.02243 0.02245 0.02286 0.02428 Eigenvalues --- 0.02480 0.02551 0.02776 0.03236 0.04550 Eigenvalues --- 0.04793 0.04862 0.05141 0.05490 0.05543 Eigenvalues --- 0.05640 0.05961 0.06269 0.06699 0.06835 Eigenvalues --- 0.07575 0.08457 0.08461 0.09430 0.12472 Eigenvalues --- 0.14921 0.15579 0.15761 0.15902 0.15995 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16010 Eigenvalues --- 0.16024 0.16042 0.16155 0.16713 0.18455 Eigenvalues --- 0.19205 0.19734 0.20647 0.22050 0.22145 Eigenvalues --- 0.22628 0.22948 0.23354 0.23572 0.23924 Eigenvalues --- 0.24256 0.24689 0.24848 0.24972 0.25023 Eigenvalues --- 0.25105 0.25291 0.25831 0.25861 0.26508 Eigenvalues --- 0.27940 0.28877 0.29727 0.30176 0.30450 Eigenvalues --- 0.31313 0.33293 0.34429 0.34470 0.34533 Eigenvalues --- 0.34627 0.34746 0.34830 0.34964 0.35298 Eigenvalues --- 0.35360 0.35387 0.35422 0.35428 0.35466 Eigenvalues --- 0.35704 0.35897 0.35934 0.36499 0.36882 Eigenvalues --- 0.40570 0.41136 0.41712 0.42012 0.42308 Eigenvalues --- 0.43015 0.43699 0.45359 0.45827 0.46259 Eigenvalues --- 0.46517 0.46822 0.46941 0.47059 0.47383 Eigenvalues --- 0.47730 0.47840 0.49045 0.50843 0.52315 Eigenvalues --- 0.52410 0.53885 0.54176 0.55928 0.59383 Eigenvalues --- 0.64237 0.67528 1.26752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.10806106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54607459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 -0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 -0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 -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 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.388099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981722 6.703363 2 9 0 -2.019123 10.795486 2.824714 3 9 0 2.458096 9.483315 0.049513 4 8 0 1.048859 8.394396 4.501523 5 7 0 1.084615 11.154926 5.098721 6 7 0 2.103597 10.869116 5.935410 7 7 0 2.711664 12.476429 4.463110 8 7 0 -0.528919 7.361620 6.475423 9 7 0 3.815436 4.270369 11.915546 10 6 0 3.051755 11.688486 5.515765 11 6 0 1.465395 12.105462 4.226601 12 6 0 -0.144988 10.402898 5.142848 13 6 0 -0.085086 9.167215 4.201969 14 6 0 -1.387788 8.320206 4.370315 15 6 0 -1.375316 7.097888 3.445201 16 6 0 -1.519083 7.872606 5.797877 17 6 0 -2.201537 7.295838 8.059981 18 6 0 -0.887852 7.036260 7.763464 19 6 0 3.017121 4.742030 11.213146 20 6 0 0.112477 6.452951 8.663845 21 6 0 -0.089567 6.420068 10.051923 22 6 0 0.857718 5.856832 10.892157 23 6 0 2.035655 5.320767 10.350530 24 6 0 2.253405 5.355798 8.965940 25 6 0 1.296623 5.918306 8.134728 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200293 9.326764 2.029624 28 6 0 1.345764 9.805283 0.735358 29 6 0 0.387835 10.604193 0.126929 30 6 0 -0.755483 10.928778 0.851346 31 6 0 -0.898598 10.448956 2.144235 32 1 0 4.022045 11.722452 5.992476 33 1 0 0.811015 12.491630 3.458154 34 1 0 0.855570 7.946884 5.349865 35 1 0 -2.243421 8.954078 4.123289 36 1 0 -2.739605 7.103059 8.977556 37 1 0 -0.985872 6.854388 10.483506 38 1 0 0.697896 5.836655 11.965255 39 1 0 3.166211 4.940398 8.551271 40 1 0 1.456562 5.940855 7.062125 41 1 0 1.970594 8.710532 2.476541 42 1 0 0.536240 10.961486 -0.886378 43 1 0 -1.537088 11.549962 0.426750 44 1 0 -0.973293 11.057953 4.870494 45 1 0 -0.280342 10.077087 6.175390 46 1 0 -0.495815 6.482837 3.648750 47 1 0 -2.271332 6.491212 3.599232 48 1 0 -1.345533 7.410966 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890315 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241396 4.795006 0.000000 5 N 5.412420 3.864389 5.493199 2.824615 0.000000 6 N 5.910259 5.165141 6.057218 3.048400 1.349096 7 N 7.602423 5.281123 5.338807 4.407878 2.190356 8 N 2.553866 5.228750 7.397038 2.729889 4.346029 9 N 9.345299 12.619923 13.031496 8.923524 10.065963 10 C 7.191941 5.809735 5.924114 3.986390 2.080445 11 C 6.560662 3.977838 5.030822 3.744476 1.345030 12 C 4.052742 3.006702 5.793422 2.422942 1.442018 13 C 4.016828 2.878993 4.879609 1.404569 2.474543 14 C 2.853690 2.985712 5.900252 2.441305 3.831317 15 C 3.744718 3.804171 5.649425 2.945059 5.024435 16 C 1.735699 4.199163 7.173286 2.923547 4.247551 17 C 1.715163 6.299907 9.521808 4.943129 5.870299 18 C 2.541923 6.308947 8.757196 4.029347 5.287238 19 C 8.184716 11.505385 12.141622 7.890482 9.068958 20 C 3.980243 7.582664 9.428242 4.687317 5.980279 21 C 4.700862 8.666027 10.766721 6.000077 6.952108 22 C 6.075454 9.886868 11.544501 6.878660 7.853991 23 C 6.760071 10.151437 11.118282 6.680706 7.907173 24 C 6.290422 9.249830 9.827561 5.533084 7.067626 25 C 4.973109 7.935824 8.912295 4.403701 6.056770 26 C 5.254106 2.376366 3.627589 2.356928 2.961221 27 C 6.423441 3.626838 2.351046 2.646229 3.574201 28 C 7.602110 4.082693 1.345856 4.032711 4.574787 29 C 7.847048 3.620509 2.355493 4.945426 5.050498 30 C 6.924628 2.347069 3.613778 4.796096 4.634360 31 C 5.592080 1.355991 4.072803 3.683832 3.627743 32 H 7.984314 6.884017 6.540526 4.705181 3.122399 33 H 6.735196 3.359738 4.835460 4.234680 2.133798 34 H 4.082475 4.770197 5.746515 0.978423 3.225998 35 H 2.858043 2.264374 6.243397 3.360865 4.107435 36 H 2.451462 7.211836 10.601494 6.004572 6.788788 37 H 4.427232 8.675077 11.297804 6.503528 7.195655 38 H 6.777358 10.748102 12.584964 7.897626 8.693839 39 H 7.115856 9.693462 9.665371 5.728327 7.407665 40 H 4.910990 7.321440 7.920152 3.569701 5.583891 41 H 6.562221 4.515096 2.593322 2.247240 3.692674 42 H 8.885878 4.508840 2.598926 5.990177 6.013281 43 H 7.365880 2.559653 4.513849 5.766151 5.371842 44 H 4.112584 2.312546 6.123379 3.364487 2.072794 45 H 3.470346 3.842719 6.736318 2.720304 2.045497 46 H 4.222261 4.647413 5.539221 2.601403 5.140874 47 H 3.518831 4.380669 6.627268 3.931909 5.938103 48 H 4.645729 3.477143 4.927380 3.335230 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418630 6.380600 0.000000 9 N 9.068400 11.139862 7.617361 0.000000 10 C 1.321541 1.358160 5.697714 9.826946 0.000000 11 C 2.203606 1.321642 5.615918 11.226364 2.086229 12 C 2.429331 3.594723 3.342534 9.958027 3.465685 13 C 3.269804 4.340611 2.936963 9.934407 4.233514 14 C 4.597416 5.838519 2.467392 10.020241 5.689192 15 C 5.703169 6.831416 3.157244 10.328868 6.705206 16 C 4.703382 6.393435 1.304071 8.880263 5.960964 17 C 5.984672 7.994720 2.304952 7.760336 7.305167 18 C 5.194356 7.310560 1.376132 6.856446 6.497373 19 C 8.138194 10.270210 6.471682 1.163244 8.984130 20 C 5.559805 7.790009 2.454844 5.389724 6.779424 21 C 6.445905 8.704093 3.724366 4.831495 7.628949 22 C 7.158530 9.412164 4.867719 3.508887 8.229676 23 C 7.090986 9.290974 5.075290 2.592341 8.059482 24 C 6.293110 8.437349 4.238787 3.509740 7.255619 25 C 5.477109 7.648012 2.858154 4.832670 6.575289 26 C 3.964589 4.233878 4.395560 11.256472 4.548131 27 C 4.295343 4.257521 5.159176 11.407785 4.599872 28 C 5.361585 4.785064 6.514160 12.717356 5.413793 29 C 6.062382 5.263831 7.187357 13.814386 6.108332 30 C 5.833147 5.240341 6.663797 13.698329 6.068692 31 C 4.854145 4.745716 5.331745 12.485014 5.339377 32 H 2.100447 2.150474 6.321500 9.521502 1.081604 33 H 3.231117 2.150031 6.100520 12.171407 3.146382 34 H 3.231079 4.974756 1.877825 8.086145 4.341697 35 H 5.084065 6.088948 3.317827 10.925481 6.120038 36 H 6.847952 8.886488 3.348829 7.721689 8.157818 37 H 6.807940 9.029080 4.065811 5.637415 8.021807 38 H 7.978765 10.218808 5.828279 3.489238 9.021114 39 H 6.566702 8.585536 4.881131 3.491243 7.400276 40 H 5.096656 7.144500 2.510962 5.648938 6.162072 41 H 4.079331 4.321761 4.904914 10.593078 4.390216 42 H 7.000138 5.970306 8.263760 14.812611 6.916921 43 H 6.638032 5.933164 7.425972 14.616238 6.853812 44 H 3.261435 3.969501 4.054152 10.892015 4.124919 45 H 2.523503 4.200100 2.743278 9.134701 3.759598 46 H 5.587952 6.846477 2.960310 9.582369 6.570371 47 H 6.615420 7.835774 3.473628 10.542389 7.682448 48 H 6.030455 6.810519 4.158384 11.272832 6.881269 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322333 1.554270 0.000000 14 C 4.742307 2.545381 1.562945 0.000000 15 C 5.809993 3.913924 2.553332 1.532988 0.000000 16 C 5.412309 2.952894 2.505850 1.501839 2.481117 17 C 7.160564 4.732112 4.781806 3.914735 4.692337 18 C 6.613923 4.330557 4.227250 3.662228 4.346127 19 C 10.268388 8.882166 8.852262 8.889933 9.229547 20 C 7.312346 5.297716 5.226337 4.916487 5.464771 21 C 8.287098 6.321790 6.462879 6.129974 6.764715 22 C 9.156653 7.397749 7.523704 7.324270 7.872980 23 C 9.157499 7.596263 7.556289 7.515289 7.904205 24 C 8.284942 6.770638 6.533824 6.570066 6.832353 25 C 7.320030 5.580426 5.284989 5.210181 5.524702 26 C 3.187385 2.502702 1.520221 2.534737 3.001852 27 C 3.552204 3.558091 2.529178 3.631826 3.688564 28 C 4.182573 4.690997 3.804190 4.784420 4.698671 29 C 4.496916 5.048155 4.346782 5.135734 5.139436 30 C 4.208234 4.366490 3.844374 4.425787 4.667760 31 C 3.559316 3.092205 2.557134 3.118704 3.626214 32 H 3.130729 4.452780 5.157875 6.593404 7.550278 33 H 1.080671 2.848673 3.522499 4.802869 5.820023 34 H 4.350561 2.660071 1.921381 2.476195 3.053750 35 H 4.867978 2.746270 2.170259 1.093125 2.158437 36 H 8.079458 5.685593 5.840671 4.953335 5.698093 37 H 8.528268 6.466966 6.754131 6.299307 7.053276 38 H 9.988682 8.252652 8.483766 8.258403 8.858907 39 H 8.540122 7.240186 6.881376 7.045736 7.166044 40 H 6.785474 5.114530 4.578926 4.582301 4.737130 41 H 3.852724 3.801181 2.722403 3.875237 3.838493 42 H 5.321144 6.093247 5.431090 6.189593 6.110974 43 H 4.874664 5.049285 4.694472 5.099541 5.381280 44 H 2.731130 1.090579 2.193337 2.813760 4.227907 45 H 3.310541 1.091154 2.181831 2.751612 4.186709 46 H 5.982823 4.209785 2.771395 2.166148 1.092356 47 H 6.773221 4.712258 3.507699 2.172657 1.092990 48 H 5.769079 4.233847 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148295 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204963 6.706514 27 C 4.869221 7.215422 6.517951 10.423901 7.311295 28 C 6.129575 8.516500 7.877233 11.756445 8.695978 29 C 6.577048 8.976825 8.524916 12.813364 9.496714 30 C 5.864422 8.200837 7.933888 12.644179 9.045525 31 C 4.513501 6.829045 6.574371 11.408199 7.713343 32 H 6.750058 7.912172 7.014547 8.774483 7.084390 33 H 5.677944 7.566276 7.154223 11.183161 8.003301 34 H 2.417687 4.136967 3.113553 7.022923 3.710322 35 H 2.120965 4.271892 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824541 2.747034 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175030 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026585 2.681057 4.593854 2.152746 41 H 4.889912 7.112161 6.239026 9.652589 6.843391 42 H 7.644920 10.048370 9.604958 13.828770 10.569448 43 H 6.509399 8.763862 8.638425 13.543821 9.826002 44 H 3.362196 5.082807 4.954855 9.800180 6.064195 45 H 2.556704 3.870145 3.483917 8.044568 4.413738 46 H 2.756317 4.798897 4.170233 8.520047 5.051939 47 H 2.703362 4.533274 4.421756 9.433931 5.597706 48 H 3.435156 5.727174 5.397663 10.191041 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969143 9.001212 8.951524 7.851805 6.651555 27 C 8.629595 9.523774 9.272719 8.061643 6.992793 28 C 10.015900 10.908209 10.631950 9.400224 8.358330 29 C 10.781481 11.774904 11.625486 10.447685 9.322461 30 C 10.267547 11.364195 11.378696 10.293597 9.075440 31 C 8.911679 10.034859 10.111946 9.078053 7.825074 32 H 7.842178 8.271961 7.994995 7.245955 6.760568 33 H 9.008480 9.964292 10.021270 9.128871 8.081753 34 H 5.033270 5.923286 5.770246 4.663010 3.473487 35 H 6.797720 8.063967 8.383911 7.524648 6.151379 36 H 2.939974 4.261398 5.278706 5.289915 4.290121 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145172 1.084696 41 H 8.177830 8.955707 8.572890 7.310713 6.345537 42 H 11.860125 12.841135 12.662309 11.464753 10.363021 43 H 11.002504 12.152019 12.249439 11.209516 9.957830 44 H 7.009862 8.164845 8.485274 7.726502 6.497977 45 H 5.332701 6.430678 6.739304 6.041325 4.860173 46 H 6.416354 7.395328 7.257589 6.091053 4.863694 47 H 6.811929 7.961165 8.093213 7.110834 5.799072 48 H 7.819024 8.911515 8.890398 7.765941 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385569 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515605 5.422711 6.202847 6.990181 7.062995 33 H 3.023739 3.494083 3.862129 3.852086 3.419338 34 H 3.192817 3.612050 4.998761 5.878702 5.632393 35 H 2.761174 4.047406 5.008480 5.061351 4.101098 36 H 7.271919 8.291045 9.587809 10.018604 9.198269 37 H 8.272845 9.075246 10.448479 11.099856 10.460986 38 H 9.976816 10.542771 11.928132 12.766030 12.311011 39 H 8.078104 8.101661 9.384542 10.524614 10.513288 40 H 5.842164 6.070924 7.414449 8.425310 8.267182 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873638 3.383782 2.165571 1.084923 44 H 2.736703 3.973919 4.903729 4.955802 4.027117 45 H 3.453104 4.465719 5.684369 6.108043 5.412631 46 H 3.330245 3.685956 4.787266 5.492690 5.259210 47 H 4.009710 4.749337 5.680513 6.003722 5.435132 48 H 2.665279 3.207405 3.967524 4.284908 3.887963 31 32 33 34 35 31 C 0.000000 32 H 6.375224 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969348 4.922933 0.000000 35 H 2.821323 7.100268 4.720832 3.481763 0.000000 36 H 7.828066 8.716043 8.491608 5.176627 5.218849 37 H 9.081409 8.303411 9.184926 5.562259 6.814873 38 H 10.966976 9.020347 10.801493 6.945596 8.936783 39 H 9.376407 7.299051 9.407863 4.962562 8.061065 40 H 7.074984 6.415038 7.504531 2.705028 5.604119 41 H 3.371173 5.063784 4.074910 3.175284 4.530895 42 H 3.392059 7.749100 4.614305 6.934013 6.070664 43 H 2.137670 7.868355 3.948384 6.553170 4.571861 44 H 2.794449 5.162732 2.689588 3.640506 2.568624 45 H 4.095210 4.609903 3.795319 2.551382 3.053842 46 H 4.260975 7.304634 6.152213 2.619822 3.063714 47 H 4.434541 8.526434 6.747280 3.867973 2.518159 48 H 3.081184 7.766456 5.620243 3.720719 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324931 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756828 4.301846 4.962571 2.478178 0.000000 41 H 8.187377 8.734841 9.995730 7.248845 5.381721 42 H 11.086741 12.184390 13.836708 11.499542 9.446292 43 H 9.712738 11.112632 13.068057 11.481080 9.189789 44 H 5.969004 7.012562 8.966073 8.252762 6.073890 45 H 4.769167 5.426180 7.242979 6.626395 4.572915 46 H 5.815104 6.862368 8.426550 6.310646 3.969464 47 H 5.433231 7.012669 8.901409 7.516288 5.117784 48 H 6.732364 8.112308 9.908607 8.019880 5.635969 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523747 0.000000 44 H 4.461822 5.952274 4.506306 0.000000 45 H 4.540448 7.163626 6.065940 1.773424 0.000000 46 H 3.524184 6.456844 6.094365 4.759446 4.398747 47 H 4.917291 6.927230 6.016204 4.914889 4.843463 48 H 3.562540 5.190032 4.588576 4.421626 4.744384 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595262748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051288456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2748. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1647 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2748. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2241 199. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000211 -0.000003059 -0.000002008 2 9 -0.000000599 -0.000001404 -0.000001053 3 9 0.000002200 0.000002874 0.000001364 4 8 0.000000574 0.000000963 -0.000000021 5 7 -0.000001752 0.000000712 0.000000528 6 7 -0.000002311 0.000001650 0.000001834 7 7 -0.000002944 0.000002151 0.000001834 8 7 0.000000330 -0.000000821 -0.000000560 9 7 0.000000017 0.000001777 0.000001118 10 6 -0.000002749 0.000002059 0.000002125 11 6 -0.000002569 0.000001535 0.000001625 12 6 -0.000001471 -0.000000593 0.000000081 13 6 0.000000163 -0.000000053 -0.000000083 14 6 0.000000769 -0.000001437 -0.000000900 15 6 0.000002371 -0.000001046 -0.000001153 16 6 0.000000394 -0.000001721 -0.000001268 17 6 -0.000000383 -0.000002656 -0.000001711 18 6 0.000000026 -0.000001593 -0.000000983 19 6 0.000000134 0.000001119 0.000000835 20 6 0.000000006 -0.000000787 -0.000000475 21 6 -0.000000751 -0.000001245 -0.000000722 22 6 -0.000000634 -0.000000603 -0.000000243 23 6 -0.000000162 0.000000623 0.000000331 24 6 0.000000719 0.000000970 0.000000410 25 6 0.000000768 0.000000284 0.000000095 26 6 0.000000696 0.000000146 0.000000188 27 6 0.000001242 0.000001396 0.000000637 28 6 0.000001445 0.000001783 0.000000894 29 6 0.000001245 0.000001059 0.000000430 30 6 0.000000561 -0.000000050 -0.000000211 31 6 0.000000187 -0.000000403 -0.000000354 32 1 -0.000002997 0.000003078 0.000002669 33 1 -0.000002248 0.000000779 0.000001096 34 1 0.000000429 0.000000483 0.000000239 35 1 0.000000397 -0.000001999 -0.000001306 36 1 -0.000000709 -0.000003325 -0.000001966 37 1 -0.000001390 -0.000002067 -0.000001048 38 1 -0.000001319 -0.000000926 -0.000000318 39 1 0.000001341 0.000001818 0.000000910 40 1 0.000001307 0.000000629 0.000000140 41 1 0.000001524 0.000001950 0.000000980 42 1 0.000001435 0.000001382 0.000000619 43 1 0.000000209 -0.000000642 -0.000000477 44 1 -0.000001765 -0.000001011 -0.000000212 45 1 -0.000001695 -0.000000603 0.000000001 46 1 0.000002744 -0.000000374 -0.000000867 47 1 0.000002766 -0.000001925 -0.000001875 48 1 0.000002662 -0.000000873 -0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003325 RMS 0.000001390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000663 RMS 0.000000097 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= -5.82D-11 DEPred=-1.39D-11 R= 4.19D+00 Trust test= 4.19D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00244 0.00316 0.00340 0.00454 0.00810 Eigenvalues --- 0.00874 0.01025 0.01379 0.01531 0.01652 Eigenvalues --- 0.01805 0.01891 0.02044 0.02064 0.02124 Eigenvalues --- 0.02133 0.02156 0.02171 0.02179 0.02181 Eigenvalues --- 0.02196 0.02203 0.02207 0.02217 0.02227 Eigenvalues --- 0.02232 0.02243 0.02245 0.02285 0.02436 Eigenvalues --- 0.02478 0.02553 0.02818 0.03250 0.04559 Eigenvalues --- 0.04794 0.04866 0.05144 0.05488 0.05537 Eigenvalues --- 0.05639 0.05966 0.06229 0.06696 0.06817 Eigenvalues --- 0.07520 0.08454 0.08472 0.09454 0.12441 Eigenvalues --- 0.14815 0.15571 0.15744 0.15899 0.15995 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16009 Eigenvalues --- 0.16022 0.16039 0.16154 0.16698 0.18519 Eigenvalues --- 0.19201 0.19729 0.20763 0.22050 0.22177 Eigenvalues --- 0.22637 0.22945 0.23349 0.23577 0.23925 Eigenvalues --- 0.24245 0.24683 0.24841 0.24970 0.25023 Eigenvalues --- 0.25121 0.25285 0.25833 0.25858 0.26592 Eigenvalues --- 0.28079 0.28960 0.29831 0.30161 0.30445 Eigenvalues --- 0.31432 0.33294 0.34437 0.34471 0.34518 Eigenvalues --- 0.34627 0.34724 0.34849 0.34973 0.35299 Eigenvalues --- 0.35360 0.35387 0.35422 0.35429 0.35468 Eigenvalues --- 0.35710 0.35895 0.35935 0.36509 0.36884 Eigenvalues --- 0.40570 0.41131 0.41694 0.41905 0.42303 Eigenvalues --- 0.43034 0.43773 0.45358 0.45803 0.46294 Eigenvalues --- 0.46490 0.46785 0.46946 0.47072 0.47379 Eigenvalues --- 0.47726 0.47842 0.48997 0.50877 0.52332 Eigenvalues --- 0.52378 0.53869 0.54170 0.55903 0.59393 Eigenvalues --- 0.64139 0.67521 1.26729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.18493483D-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= 2.44298515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 -0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 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3.13095 0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.862177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981727 6.703366 2 9 0 -2.019127 10.795479 2.824702 3 9 0 2.458117 9.483328 0.049531 4 8 0 1.048858 8.394395 4.501523 5 7 0 1.084605 11.154931 5.098721 6 7 0 2.103597 10.869122 5.935398 7 7 0 2.711637 12.476452 4.463106 8 7 0 -0.528919 7.361613 6.475422 9 7 0 3.815432 4.270354 11.915542 10 6 0 3.051745 11.688501 5.515750 11 6 0 1.465368 12.105482 4.226609 12 6 0 -0.144993 10.402894 5.142852 13 6 0 -0.085088 9.167213 4.201970 14 6 0 -1.387788 8.320200 4.370314 15 6 0 -1.375311 7.097882 3.445200 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201534 7.295844 8.059984 18 6 0 -0.887850 7.036259 7.763464 19 6 0 3.017119 4.742018 11.213142 20 6 0 0.112479 6.452948 8.663845 21 6 0 -0.089548 6.420100 10.051926 22 6 0 0.857736 5.856862 10.892159 23 6 0 2.035654 5.320758 10.350527 24 6 0 2.253385 5.355754 8.965934 25 6 0 1.296605 5.918266 8.134722 26 6 0 0.059698 9.645614 2.766268 27 6 0 1.200301 9.326770 2.029633 28 6 0 1.345779 9.805290 0.735368 29 6 0 0.387850 10.604198 0.126934 30 6 0 -0.755474 10.928777 0.851344 31 6 0 -0.898596 10.448954 2.144231 32 1 0 4.022040 11.722470 5.992450 33 1 0 0.810976 12.491653 3.458173 34 1 0 0.855567 7.946881 5.349864 35 1 0 -2.243422 8.954070 4.123287 36 1 0 -2.739599 7.103068 8.977561 37 1 0 -0.985837 6.854451 10.483511 38 1 0 0.697928 5.836712 11.965259 39 1 0 3.166176 4.940324 8.551262 40 1 0 1.456530 5.940788 7.062117 41 1 0 1.970601 8.710541 2.476555 42 1 0 0.536260 10.961492 -0.886372 43 1 0 -1.537078 11.549958 0.426743 44 1 0 -0.973302 11.057945 4.870502 45 1 0 -0.280340 10.077081 6.175394 46 1 0 -0.495810 6.482832 3.648752 47 1 0 -2.271327 6.491204 3.599229 48 1 0 -1.345526 7.410959 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623640 4.241399 4.795000 0.000000 5 N 5.412412 3.864391 5.493187 2.824620 0.000000 6 N 5.910259 5.165143 6.057189 3.048400 1.349096 7 N 7.602414 5.281114 5.338793 4.407890 2.190356 8 N 2.553866 5.228758 7.397035 2.729889 4.346036 9 N 9.345298 12.619933 13.031485 8.923526 10.065976 10 C 7.191939 5.809731 5.924081 3.986395 2.080445 11 C 6.560649 3.977833 5.030827 3.744492 1.345030 12 C 4.052731 3.006713 5.793418 2.422942 1.442018 13 C 4.016824 2.878997 4.879607 1.404568 2.474544 14 C 2.853690 2.985718 5.900256 2.441304 3.831319 15 C 3.744725 3.804174 5.649433 2.945057 5.024436 16 C 1.735699 4.199170 7.173286 2.923546 4.247553 17 C 1.715163 6.299913 9.521806 4.943127 5.870293 18 C 2.541923 6.308954 8.757192 4.029346 5.287239 19 C 8.184715 11.505394 12.141611 7.890484 9.068970 20 C 3.980243 7.582671 9.428235 4.687317 5.980283 21 C 4.700863 8.666025 10.766702 6.000065 6.952086 22 C 6.075454 9.886867 11.544482 6.878650 7.853976 23 C 6.760070 10.151446 11.118273 6.680708 7.907183 24 C 6.290420 9.249848 9.827564 5.533099 7.067661 25 C 4.973107 7.935843 8.912300 4.403718 6.056807 26 C 5.254105 2.376367 3.627590 2.356925 2.961217 27 C 6.423440 3.626839 2.351045 2.646224 3.574193 28 C 7.602111 4.082693 1.345856 4.032705 4.574777 29 C 7.847052 3.620508 2.355492 4.945421 5.050489 30 C 6.924632 2.347068 3.613778 4.796093 4.634355 31 C 5.592082 1.355991 4.072803 3.683831 3.627740 32 H 7.984315 6.884013 6.540482 4.705183 3.122399 33 H 6.735177 3.359729 4.835487 4.234700 2.133798 34 H 4.082472 4.770201 5.746509 0.978423 3.226006 35 H 2.858041 2.264381 6.243402 3.360864 4.107435 36 H 2.451463 7.211842 10.601491 6.004569 6.788780 37 H 4.427232 8.675064 11.297776 6.503506 7.195611 38 H 6.777359 10.748095 12.584938 7.897610 8.693810 39 H 7.115854 9.693487 9.665385 5.728353 7.407720 40 H 4.910987 7.321468 7.920172 3.569737 5.583954 41 H 6.562218 4.515097 2.593322 2.247233 3.692666 42 H 8.885882 4.508840 2.598926 5.990172 6.013272 43 H 7.365886 2.559652 4.513849 5.766149 5.371838 44 H 4.112566 2.312560 6.123382 3.364487 2.072793 45 H 3.470338 3.842735 6.736311 2.720302 2.045498 46 H 4.222267 4.647416 5.539228 2.601402 5.140878 47 H 3.518842 4.380671 6.627277 3.931908 5.938106 48 H 4.645735 3.477143 4.927390 3.335226 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418641 6.380611 0.000000 9 N 9.068420 11.139893 7.617360 0.000000 10 C 1.321541 1.358160 5.697726 9.826976 0.000000 11 C 2.203607 1.321642 5.615926 11.226385 2.086229 12 C 2.429332 3.594722 3.342534 9.958029 3.465685 13 C 3.269803 4.340614 2.936964 9.934408 4.233513 14 C 4.597419 5.838521 2.467392 10.020241 5.689194 15 C 5.703169 6.831419 3.157242 10.328863 6.705206 16 C 4.703389 6.393438 1.304071 8.880263 5.960970 17 C 5.984675 7.994716 2.304952 7.760335 7.305169 18 C 5.194364 7.310566 1.376132 6.856445 6.497383 19 C 8.138213 10.270238 6.471681 1.163244 8.984159 20 C 5.559817 7.790021 2.454844 5.389723 6.779440 21 C 6.445889 8.704077 3.724362 4.831495 7.628936 22 C 7.158520 9.412154 4.867716 3.508887 8.229670 23 C 7.091003 9.290998 5.075290 2.592341 8.059507 24 C 6.293156 8.437404 4.238790 3.509739 7.255676 25 C 5.477156 7.648064 2.858158 4.832670 6.575344 26 C 3.964578 4.233873 4.395561 11.256472 4.548119 27 C 4.295323 4.257514 5.159175 11.407780 4.599852 28 C 5.361561 4.785050 6.514159 12.717350 5.413765 29 C 6.062362 5.263812 7.187358 13.814383 6.108305 30 C 5.833134 5.240323 6.663800 13.698330 6.068672 31 C 4.854137 4.745705 5.331749 12.485018 5.339364 32 H 2.100447 2.150474 6.321515 9.521540 1.081604 33 H 3.231117 2.150031 6.100526 12.171425 3.146382 34 H 3.231086 4.974771 1.877824 8.086147 4.341709 35 H 5.084068 6.088946 3.317827 10.925482 6.120038 36 H 6.847953 8.886481 3.348828 7.721686 8.157818 37 H 6.807901 9.029036 4.065804 5.637416 8.021768 38 H 7.978739 10.218781 5.828276 3.489238 9.021090 39 H 6.566770 8.585619 4.881136 3.491242 7.400360 40 H 5.096731 7.144582 2.510969 5.648938 6.162156 41 H 4.079308 4.321760 4.904910 10.593070 4.390197 42 H 7.000116 5.970283 8.263761 14.812606 6.916891 43 H 6.638022 5.933144 7.425977 14.616241 6.853793 44 H 3.261436 3.969498 4.054147 10.892013 4.124919 45 H 2.523506 4.200100 2.743278 9.134699 3.759600 46 H 5.587952 6.846486 2.960307 9.582363 6.570374 47 H 6.615422 7.835777 3.473627 10.542384 7.682450 48 H 6.030451 6.810520 4.158381 11.272827 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545382 1.562945 0.000000 15 C 5.810001 3.913925 2.553332 1.532988 0.000000 16 C 5.412311 2.952892 2.505849 1.501838 2.481118 17 C 7.160555 4.732102 4.781803 3.914736 4.692341 18 C 6.613924 4.330552 4.227249 3.662228 4.346127 19 C 10.268407 8.882167 8.852263 8.889932 9.229543 20 C 7.312353 5.297713 5.226336 4.916486 5.464770 21 C 8.287077 6.321767 6.462866 6.129969 6.764717 22 C 9.156638 7.397730 7.523694 7.324266 7.872981 23 C 9.157515 7.596263 7.556290 7.515288 7.904201 24 C 8.284986 6.770657 6.533837 6.570069 6.832346 25 C 7.320073 5.580447 5.285004 5.210185 5.524694 26 C 3.187389 2.502703 1.520221 2.534739 3.001856 27 C 3.552211 3.558088 2.529176 3.631828 3.688570 28 C 4.182576 4.690996 3.804189 4.784424 4.698678 29 C 4.496914 5.048156 4.346782 5.135739 5.139443 30 C 4.208228 4.366495 3.844375 4.425793 4.667766 31 C 3.559312 3.092210 2.557136 3.118709 3.626218 32 H 3.130729 4.452780 5.157873 6.593406 7.550277 33 H 1.080671 2.848672 3.522509 4.802872 5.820033 34 H 4.350576 2.660070 1.921380 2.476193 3.053746 35 H 4.867976 2.746272 2.170260 1.093125 2.158437 36 H 8.079445 5.685581 5.840667 4.953336 5.698099 37 H 8.528221 6.466924 6.754108 6.299298 7.053281 38 H 9.988651 8.252623 8.483750 8.258397 8.858910 39 H 8.540191 7.240219 6.881398 7.045742 7.166033 40 H 6.785546 5.114572 4.578956 4.582308 4.737117 41 H 3.852736 3.801175 2.722400 3.875238 3.838498 42 H 5.321140 6.093248 5.431090 6.189599 6.110982 43 H 4.874655 5.049291 4.694474 5.099546 5.381285 44 H 2.731125 1.090579 2.193337 2.813757 4.227906 45 H 3.310539 1.091154 2.181831 2.751616 4.186711 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712259 3.507700 2.172657 1.092990 48 H 5.769085 4.233848 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314641 5.205892 4.264119 1.429097 2.797384 24 C 5.531964 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717579 1.402858 26 C 3.850556 6.217558 5.716516 10.204963 6.706513 27 C 4.869221 7.215419 6.517947 10.423897 7.311291 28 C 6.129577 8.516498 7.877231 11.756439 8.695974 29 C 6.577052 8.976826 8.524916 12.813361 9.496713 30 C 5.864426 8.200840 7.933891 12.644180 9.045527 31 C 4.513505 6.829047 6.574373 11.408203 7.713345 32 H 6.750066 7.912179 7.014561 8.774520 7.084410 33 H 5.677943 7.566261 7.154220 11.183177 8.003304 34 H 2.417685 4.136964 3.113552 7.022926 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942010 37 H 4.824536 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673415 3.409659 40 H 3.766228 4.026580 2.681056 4.593855 2.152746 41 H 4.889910 7.112156 6.239020 9.652582 6.843384 42 H 7.644924 10.048372 9.604958 13.828766 10.569447 43 H 6.509405 8.763866 8.638429 13.543824 9.826006 44 H 3.362189 5.082790 4.954845 9.800178 6.064187 45 H 2.556705 3.870135 3.483911 8.044566 4.413733 46 H 2.756316 4.798901 4.170232 8.520041 5.051937 47 H 2.703364 4.533283 4.421759 9.433927 5.597707 48 H 3.435156 5.727178 5.397663 10.191036 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969130 9.001201 8.951523 7.851816 6.651569 27 C 8.629578 9.523759 9.272714 8.061651 6.992802 28 C 10.015884 10.908193 10.631944 9.400230 8.358338 29 C 10.781468 11.774892 11.625483 10.447694 9.322471 30 C 10.267538 11.364186 11.378697 10.293609 9.075453 31 C 8.911670 10.034852 10.111949 9.078067 7.825089 32 H 7.842169 8.271960 7.995028 7.246020 6.760629 33 H 9.008456 9.964275 10.021283 9.128911 8.081792 34 H 5.033259 5.923278 5.770248 4.663024 3.473504 35 H 6.797716 8.063964 8.383911 7.524652 6.151383 36 H 2.939978 4.261400 5.278703 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177810 8.955688 8.572882 7.310718 6.345544 42 H 11.860111 12.841121 12.662305 11.464761 10.363030 43 H 11.002496 12.152013 12.249442 11.209529 9.957844 44 H 7.009835 8.164822 8.485270 7.726516 6.497993 45 H 5.332674 6.430656 6.739301 6.041341 4.860192 46 H 6.416356 7.395328 7.257584 6.091043 4.863683 47 H 6.811939 7.961172 8.093211 7.110822 5.799060 48 H 7.819024 8.911514 8.890394 7.765934 6.489640 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827128 2.431494 1.387830 0.000000 30 C 2.444984 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515590 5.422685 6.202811 6.990147 7.062971 33 H 3.023754 3.494108 3.862153 3.852101 3.419343 34 H 3.192815 3.612045 4.998756 5.878698 5.632392 35 H 2.761177 4.047409 5.008486 5.061359 4.101106 36 H 7.271917 8.291042 9.587808 10.018606 9.198272 37 H 8.272822 9.075220 10.448453 11.099834 10.460967 38 H 9.976799 10.542749 11.928109 12.766011 12.310996 39 H 8.078126 8.101680 9.384558 10.524632 10.513308 40 H 5.842191 6.070949 7.414472 8.425333 8.267205 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911576 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736708 3.973922 4.903734 4.955811 4.027128 45 H 3.453105 4.465714 5.684366 6.108044 5.412638 46 H 3.330249 3.685962 4.787273 5.492696 5.259214 47 H 4.009714 4.749343 5.680521 6.003730 5.435138 48 H 2.665283 3.207411 3.967533 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375209 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428717 4.969359 4.922949 0.000000 35 H 2.821329 7.100269 4.720829 3.481761 0.000000 36 H 7.828068 8.716049 8.491589 5.176623 5.218848 37 H 9.081390 8.303376 9.184876 5.562239 6.814864 38 H 10.966962 9.020327 10.801460 6.945583 8.936778 39 H 9.376429 7.299145 9.407927 4.962585 8.061071 40 H 7.075010 6.415128 7.504597 2.705065 5.604126 41 H 3.371173 5.063757 4.074937 3.175277 4.530897 42 H 3.392059 7.749061 4.614319 6.934009 6.070672 43 H 2.137670 7.868332 3.948382 6.553170 4.571870 44 H 2.794459 5.162732 2.689580 3.640504 2.568623 45 H 4.095217 4.609907 3.795315 2.551380 3.053849 46 H 4.260978 7.304634 6.152230 2.619817 3.063715 47 H 4.434545 8.526436 6.747286 3.867969 2.518158 48 H 3.081187 7.766450 5.620255 3.720713 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324946 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303758 4.963535 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187371 8.734812 9.995704 7.248862 5.381745 42 H 11.086743 12.184367 13.836688 11.499559 9.446313 43 H 9.712743 11.112616 13.068045 11.481100 9.189813 44 H 5.968986 7.012516 8.966040 8.252791 6.073924 45 H 4.769156 5.426135 7.242947 6.626424 4.572955 46 H 5.815109 6.862373 8.426552 6.310632 3.969446 47 H 5.433242 7.012686 8.901422 7.516269 5.117760 48 H 6.732370 8.112310 9.908608 8.019871 5.635959 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952283 4.506319 0.000000 45 H 4.540438 7.163628 6.065950 1.773424 0.000000 46 H 3.524190 6.456850 6.094370 4.759446 4.398747 47 H 4.917296 6.927239 6.016209 4.914887 4.843467 48 H 3.562546 5.190041 4.588580 4.421628 4.744387 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592583094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048608956 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2727 2593. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2563. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3335 927. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000280 -0.000003117 -0.000001937 2 9 -0.000000296 -0.000001634 -0.000000761 3 9 0.000002266 0.000002832 0.000001329 4 8 0.000000731 0.000000618 0.000000671 5 7 -0.000002354 0.000000899 0.000001225 6 7 -0.000002198 0.000001296 0.000001176 7 7 -0.000002770 0.000002453 0.000002382 8 7 0.000000434 -0.000000972 -0.000000845 9 7 0.000000029 0.000001761 0.000001113 10 6 -0.000002717 0.000002372 0.000002064 11 6 -0.000002218 0.000000755 0.000001032 12 6 -0.000001461 -0.000000289 0.000000048 13 6 0.000000130 -0.000000075 -0.000000201 14 6 0.000000774 -0.000001189 -0.000001051 15 6 0.000002369 -0.000001048 -0.000001238 16 6 0.000000472 -0.000001624 -0.000001064 17 6 -0.000000449 -0.000002658 -0.000001669 18 6 0.000000028 -0.000001438 -0.000000951 19 6 0.000000021 0.000001209 0.000000782 20 6 -0.000000013 -0.000000826 -0.000000536 21 6 -0.000000776 -0.000001231 -0.000000635 22 6 -0.000000767 -0.000000611 -0.000000220 23 6 0.000000072 0.000000493 0.000000339 24 6 0.000000784 0.000000986 0.000000507 25 6 0.000000709 0.000000332 0.000000017 26 6 0.000000363 0.000000384 -0.000000022 27 6 0.000001270 0.000001405 0.000000610 28 6 0.000001517 0.000001775 0.000000867 29 6 0.000001190 0.000001083 0.000000375 30 6 0.000000503 -0.000000065 -0.000000105 31 6 0.000000110 -0.000000427 -0.000000198 32 1 -0.000003073 0.000003073 0.000002670 33 1 -0.000002319 0.000000817 0.000000977 34 1 0.000000669 0.000000412 0.000000204 35 1 0.000000344 -0.000001899 -0.000001404 36 1 -0.000000765 -0.000003314 -0.000001993 37 1 -0.000001373 -0.000002117 -0.000001058 38 1 -0.000001339 -0.000000941 -0.000000305 39 1 0.000001350 0.000001854 0.000000891 40 1 0.000001331 0.000000680 0.000000123 41 1 0.000001489 0.000002001 0.000000911 42 1 0.000001460 0.000001396 0.000000555 43 1 0.000000217 -0.000000643 -0.000000464 44 1 -0.000001935 -0.000000981 -0.000000312 45 1 -0.000001755 -0.000000710 -0.000000067 46 1 0.000002768 -0.000000366 -0.000000852 47 1 0.000002787 -0.000001865 -0.000001832 48 1 0.000002671 -0.000000848 -0.000001149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000598 RMS 0.000000085 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= 4.64D-11 DEPred=-1.86D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00255 0.00300 0.00323 0.00436 0.00821 Eigenvalues --- 0.00873 0.01027 0.01379 0.01538 0.01653 Eigenvalues --- 0.01805 0.01891 0.02045 0.02064 0.02125 Eigenvalues --- 0.02133 0.02155 0.02170 0.02177 0.02181 Eigenvalues --- 0.02196 0.02203 0.02207 0.02217 0.02227 Eigenvalues --- 0.02232 0.02243 0.02245 0.02286 0.02434 Eigenvalues --- 0.02480 0.02553 0.02874 0.03245 0.04556 Eigenvalues --- 0.04793 0.04861 0.05145 0.05487 0.05545 Eigenvalues --- 0.05640 0.05974 0.06316 0.06699 0.06837 Eigenvalues --- 0.07568 0.08454 0.08461 0.09423 0.12478 Eigenvalues --- 0.14928 0.15582 0.15762 0.15902 0.15995 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16009 Eigenvalues --- 0.16021 0.16043 0.16156 0.16738 0.18523 Eigenvalues --- 0.19213 0.19753 0.20674 0.22050 0.22150 Eigenvalues --- 0.22632 0.22948 0.23363 0.23576 0.23932 Eigenvalues --- 0.24260 0.24695 0.24854 0.24972 0.25024 Eigenvalues --- 0.25112 0.25283 0.25830 0.25868 0.26581 Eigenvalues --- 0.27909 0.29046 0.29792 0.30187 0.30444 Eigenvalues --- 0.31318 0.33295 0.34426 0.34473 0.34538 Eigenvalues --- 0.34633 0.34746 0.34839 0.34964 0.35298 Eigenvalues --- 0.35360 0.35387 0.35423 0.35429 0.35468 Eigenvalues --- 0.35710 0.35901 0.35935 0.36503 0.36883 Eigenvalues --- 0.40582 0.41122 0.41719 0.42064 0.42310 Eigenvalues --- 0.43013 0.43677 0.45361 0.45870 0.46249 Eigenvalues --- 0.46514 0.46855 0.46947 0.47061 0.47385 Eigenvalues --- 0.47728 0.47843 0.49054 0.50933 0.52346 Eigenvalues --- 0.52405 0.53858 0.54194 0.55910 0.59384 Eigenvalues --- 0.64229 0.67539 1.26747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-9.44340352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54541045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 -0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 -0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 -0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 -0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 -0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 -0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94219 D8 0.00876 0.00000 0.00000 0.00001 0.00001 0.00877 D9 3.06076 0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00001 -0.00001 -0.01048 D11 3.13875 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0.00000 0.00000 0.00000 -3.13816 D30 0.93810 0.00000 0.00000 -0.00001 -0.00001 0.93809 D31 3.06083 0.00000 0.00000 -0.00001 -0.00001 3.06082 D32 -1.10928 -0.00000 0.00000 -0.00001 -0.00001 -1.10929 D33 3.05992 0.00000 0.00000 -0.00001 -0.00001 3.05992 D34 -1.10054 0.00000 0.00000 -0.00000 -0.00000 -1.10054 D35 1.01255 -0.00000 0.00000 -0.00001 -0.00001 1.01254 D36 -1.12491 0.00000 0.00000 -0.00001 -0.00001 -1.12491 D37 0.99782 0.00000 0.00000 -0.00001 -0.00001 0.99782 D38 3.11090 -0.00000 0.00000 -0.00001 -0.00001 3.11089 D39 -1.03829 -0.00000 0.00000 -0.00000 -0.00000 -1.03830 D40 1.08110 -0.00000 0.00000 -0.00000 -0.00000 1.08109 D41 -3.13605 -0.00000 0.00000 -0.00000 -0.00000 -3.13605 D42 3.13007 -0.00000 0.00000 -0.00000 -0.00000 3.13007 D43 -1.03372 -0.00000 0.00000 -0.00000 -0.00000 -1.03372 D44 1.03232 -0.00000 0.00000 -0.00000 -0.00000 1.03231 D45 1.03411 0.00000 0.00000 -0.00000 -0.00000 1.03411 D46 -3.12968 0.00000 0.00000 -0.00000 -0.00000 -3.12968 D47 -1.06364 0.00000 0.00000 0.00000 0.00000 -1.06364 D48 -0.03551 0.00000 0.00000 0.00001 0.00001 -0.03551 D49 -3.13755 0.00000 0.00000 0.00000 0.00000 -3.13755 D50 2.03962 0.00000 0.00000 0.00001 0.00001 2.03962 D51 -1.06242 0.00000 0.00000 0.00000 0.00000 -1.06242 D52 -2.14232 -0.00000 0.00000 0.00000 0.00000 -2.14232 D53 1.03882 -0.00000 0.00000 0.00000 0.00000 1.03882 D54 1.00534 0.00000 0.00000 -0.00000 -0.00000 1.00534 D55 3.10212 -0.00000 0.00000 -0.00000 -0.00000 3.10212 D56 -1.08617 -0.00000 0.00000 -0.00000 -0.00000 -1.08617 D57 -1.11409 0.00000 0.00000 -0.00000 -0.00000 -1.11409 D58 0.98269 0.00000 0.00000 -0.00000 -0.00000 0.98269 D59 3.07758 0.00000 0.00000 -0.00000 -0.00000 3.07758 D60 3.09145 -0.00000 0.00000 -0.00000 -0.00000 3.09145 D61 -1.09496 -0.00000 0.00000 -0.00000 -0.00000 -1.09496 D62 0.99994 -0.00000 0.00000 -0.00000 -0.00000 0.99993 D63 2.33861 0.00000 0.00000 0.00001 0.00001 2.33862 D64 -0.80440 0.00000 0.00000 0.00000 0.00000 -0.80440 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.33007 -0.00000 0.00000 0.00000 0.00000 1.33007 D67 0.27609 0.00000 0.00000 0.00001 0.00001 0.27610 D68 -2.86692 0.00000 0.00000 0.00000 0.00000 -2.86692 D69 -0.01412 -0.00000 0.00000 -0.00000 -0.00000 -0.01412 D70 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D71 3.10040 -0.00000 0.00000 0.00000 0.00000 3.10040 D72 -0.02877 0.00000 0.00000 0.00000 0.00000 -0.02877 D73 2.85487 0.00000 0.00000 0.00003 0.00003 2.85489 D74 -0.28471 0.00000 0.00000 0.00003 0.00003 -0.28468 D75 -0.29975 0.00000 0.00000 0.00003 0.00003 -0.29972 D76 2.84386 0.00000 0.00000 0.00003 0.00003 2.84389 D77 3.13257 -0.00000 0.00000 0.00000 0.00000 3.13257 D78 -0.02905 0.00000 0.00000 0.00000 0.00000 -0.02905 D79 -0.01103 -0.00000 0.00000 0.00000 0.00000 -0.01103 D80 3.11054 0.00000 0.00000 0.00000 0.00000 3.11054 D81 -3.13596 -0.00000 0.00000 -0.00000 -0.00000 -3.13596 D82 -0.00289 0.00000 0.00000 -0.00000 -0.00000 -0.00289 D83 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00760 D84 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D85 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11492 0.00000 0.00000 -0.00000 -0.00000 -3.11492 D88 0.01657 -0.00000 0.00000 -0.00000 -0.00000 0.01657 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D91 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D92 -3.13075 -0.00000 0.00000 -0.00000 -0.00000 -3.13075 D93 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D94 0.00317 -0.00000 0.00000 -0.00000 -0.00000 0.00317 D95 -0.00417 -0.00000 0.00000 -0.00000 -0.00000 -0.00417 D96 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13311 -0.00000 0.00000 0.00000 0.00000 -3.13311 D99 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D100 0.00480 -0.00000 0.00000 0.00000 0.00000 0.00480 D101 -3.10320 0.00000 0.00000 -0.00000 -0.00000 -3.10320 D102 0.03180 0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.559030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981723 6.703363 2 9 0 -2.019123 10.795485 2.824715 3 9 0 2.458096 9.483315 0.049513 4 8 0 1.048860 8.394396 4.501524 5 7 0 1.084615 11.154926 5.098721 6 7 0 2.103597 10.869117 5.935410 7 7 0 2.711663 12.476430 4.463111 8 7 0 -0.528919 7.361619 6.475423 9 7 0 3.815435 4.270367 11.915546 10 6 0 3.051754 11.688487 5.515766 11 6 0 1.465395 12.105462 4.226601 12 6 0 -0.144988 10.402898 5.142848 13 6 0 -0.085085 9.167214 4.201969 14 6 0 -1.387787 8.320206 4.370315 15 6 0 -1.375315 7.097888 3.445200 16 6 0 -1.519083 7.872605 5.797877 17 6 0 -2.201537 7.295840 8.059981 18 6 0 -0.887851 7.036260 7.763464 19 6 0 3.017120 4.742029 11.213146 20 6 0 0.112477 6.452951 8.663845 21 6 0 -0.089567 6.420069 10.051923 22 6 0 0.857718 5.856833 10.892157 23 6 0 2.035655 5.320767 10.350530 24 6 0 2.253404 5.355797 8.965940 25 6 0 1.296622 5.918305 8.134728 26 6 0 0.059697 9.645613 2.766266 27 6 0 1.200293 9.326764 2.029624 28 6 0 1.345764 9.805283 0.735357 29 6 0 0.387834 10.604194 0.126929 30 6 0 -0.755484 10.928778 0.851347 31 6 0 -0.898598 10.448956 2.144235 32 1 0 4.022044 11.722455 5.992477 33 1 0 0.811015 12.491630 3.458154 34 1 0 0.855571 7.946884 5.349865 35 1 0 -2.243420 8.954078 4.123288 36 1 0 -2.739605 7.103061 8.977556 37 1 0 -0.985871 6.854390 10.483506 38 1 0 0.697896 5.836657 11.965255 39 1 0 3.166209 4.940396 8.551271 40 1 0 1.456562 5.940853 7.062125 41 1 0 1.970594 8.710532 2.476541 42 1 0 0.536239 10.961487 -0.886378 43 1 0 -1.537088 11.549962 0.426751 44 1 0 -0.973293 11.057952 4.870493 45 1 0 -0.280342 10.077087 6.175390 46 1 0 -0.495814 6.482836 3.648750 47 1 0 -2.271332 6.491212 3.599232 48 1 0 -1.345533 7.410965 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890313 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241396 4.795007 0.000000 5 N 5.412419 3.864387 5.493199 2.824615 0.000000 6 N 5.910258 5.165140 6.057219 3.048401 1.349096 7 N 7.602422 5.281122 5.338809 4.407879 2.190356 8 N 2.553866 5.228749 7.397038 2.729889 4.346030 9 N 9.345299 12.619922 13.031498 8.923524 10.065964 10 C 7.191940 5.809734 5.924115 3.986391 2.080445 11 C 6.560661 3.977837 5.030823 3.744476 1.345030 12 C 4.052741 3.006700 5.793422 2.422942 1.442018 13 C 4.016828 2.878992 4.879609 1.404569 2.474543 14 C 2.853690 2.985711 5.900252 2.441305 3.831317 15 C 3.744719 3.804171 5.649425 2.945059 5.024435 16 C 1.735699 4.199162 7.173286 2.923547 4.247551 17 C 1.715163 6.299905 9.521808 4.943129 5.870298 18 C 2.541923 6.308945 8.757196 4.029347 5.287238 19 C 8.184716 11.505384 12.141623 7.890482 9.068959 20 C 3.980243 7.582662 9.428243 4.687317 5.980279 21 C 4.700862 8.666026 10.766721 6.000077 6.952107 22 C 6.075454 9.886866 11.544502 6.878660 7.853991 23 C 6.760071 10.151436 11.118283 6.680706 7.907173 24 C 6.290422 9.249829 9.827563 5.533085 7.067627 25 C 4.973109 7.935823 8.912296 4.403701 6.056772 26 C 5.254106 2.376366 3.627589 2.356928 2.961221 27 C 6.423440 3.626838 2.351046 2.646230 3.574202 28 C 7.602109 4.082693 1.345856 4.032712 4.574787 29 C 7.847047 3.620509 2.355493 4.945426 5.050498 30 C 6.924627 2.347069 3.613778 4.796096 4.634360 31 C 5.592079 1.355991 4.072803 3.683832 3.627742 32 H 7.984313 6.884017 6.540528 4.705182 3.122399 33 H 6.735195 3.359737 4.835460 4.234680 2.133798 34 H 4.082476 4.770197 5.746516 0.978423 3.225999 35 H 2.858043 2.264373 6.243396 3.360865 4.107434 36 H 2.451462 7.211834 10.601493 6.004571 6.788787 37 H 4.427231 8.675075 11.297804 6.503527 7.195654 38 H 6.777358 10.748100 12.584965 7.897626 8.693839 39 H 7.115856 9.693461 9.665374 5.728328 7.407667 40 H 4.910991 7.321440 7.920154 3.569702 5.583893 41 H 6.562221 4.515096 2.593322 2.247241 3.692675 42 H 8.885877 4.508840 2.598926 5.990177 6.013281 43 H 7.365878 2.559653 4.513849 5.766151 5.371842 44 H 4.112582 2.312544 6.123378 3.364487 2.072794 45 H 3.470344 3.842718 6.736318 2.720304 2.045497 46 H 4.222262 4.647412 5.539221 2.601403 5.140875 47 H 3.518832 4.380668 6.627268 3.931909 5.938104 48 H 4.645729 3.477143 4.927379 3.335230 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418630 6.380600 0.000000 9 N 9.068401 11.139864 7.617361 0.000000 10 C 1.321541 1.358160 5.697714 9.826947 0.000000 11 C 2.203606 1.321642 5.615918 11.226365 2.086229 12 C 2.429331 3.594723 3.342534 9.958028 3.465685 13 C 3.269805 4.340611 2.936963 9.934407 4.233515 14 C 4.597416 5.838519 2.467392 10.020241 5.689193 15 C 5.703170 6.831416 3.157244 10.328868 6.705206 16 C 4.703382 6.393435 1.304071 8.880263 5.960964 17 C 5.984671 7.994719 2.304952 7.760336 7.305166 18 C 5.194356 7.310559 1.376132 6.856446 6.497373 19 C 8.138195 10.270211 6.471682 1.163244 8.984131 20 C 5.559805 7.790009 2.454844 5.389724 6.779424 21 C 6.445904 8.704093 3.724366 4.831495 7.628949 22 C 7.158529 9.412163 4.867718 3.508887 8.229676 23 C 7.090986 9.290975 5.075290 2.592341 8.059483 24 C 6.293112 8.437351 4.238788 3.509740 7.255621 25 C 5.477111 7.648014 2.858155 4.832670 6.575291 26 C 3.964589 4.233879 4.395560 11.256472 4.548131 27 C 4.295344 4.257522 5.159176 11.407785 4.599874 28 C 5.361586 4.785065 6.514160 12.717357 5.413795 29 C 6.062383 5.263832 7.187357 13.814387 6.108333 30 C 5.833147 5.240341 6.663796 13.698329 6.068692 31 C 4.854145 4.745716 5.331744 12.485014 5.339377 32 H 2.100447 2.150474 6.321501 9.521504 1.081604 33 H 3.231117 2.150031 6.100520 12.171408 3.146382 34 H 3.231080 4.974756 1.877825 8.086144 4.341698 35 H 5.084065 6.088948 3.317827 10.925481 6.120038 36 H 6.847951 8.886486 3.348829 7.721689 8.157816 37 H 6.807938 9.029078 4.065811 5.637415 8.021805 38 H 7.978764 10.218807 5.828279 3.489238 9.021113 39 H 6.566705 8.585539 4.881131 3.491243 7.400279 40 H 5.096659 7.144503 2.510962 5.648938 6.162075 41 H 4.079333 4.321762 4.904915 10.593079 4.390218 42 H 7.000139 5.970306 8.263760 14.812612 6.916922 43 H 6.638032 5.933163 7.425971 14.616238 6.853812 44 H 3.261435 3.969501 4.054152 10.892015 4.124919 45 H 2.523503 4.200100 2.743278 9.134701 3.759598 46 H 5.587952 6.846478 2.960310 9.582369 6.570373 47 H 6.615420 7.835774 3.473627 10.542389 7.682449 48 H 6.030456 6.810520 4.158383 11.272832 6.881270 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322333 1.554270 0.000000 14 C 4.742306 2.545381 1.562945 0.000000 15 C 5.809993 3.913924 2.553332 1.532988 0.000000 16 C 5.412309 2.952894 2.505850 1.501838 2.481117 17 C 7.160563 4.732111 4.781806 3.914735 4.692337 18 C 6.613923 4.330557 4.227250 3.662228 4.346127 19 C 10.268389 8.882167 8.852262 8.889933 9.229547 20 C 7.312346 5.297716 5.226337 4.916487 5.464771 21 C 8.287098 6.321790 6.462878 6.129974 6.764715 22 C 9.156652 7.397749 7.523704 7.324270 7.872980 23 C 9.157500 7.596263 7.556289 7.515289 7.904205 24 C 8.284943 6.770639 6.533824 6.570066 6.832353 25 C 7.320031 5.580426 5.284990 5.210181 5.524702 26 C 3.187385 2.502702 1.520221 2.534737 3.001852 27 C 3.552204 3.558091 2.529178 3.631825 3.688564 28 C 4.182573 4.690997 3.804190 4.784420 4.698671 29 C 4.496916 5.048154 4.346782 5.135733 5.139436 30 C 4.208233 4.366490 3.844374 4.425787 4.667760 31 C 3.559315 3.092204 2.557134 3.118704 3.626214 32 H 3.130729 4.452780 5.157876 6.593404 7.550279 33 H 1.080671 2.848673 3.522499 4.802869 5.820022 34 H 4.350561 2.660071 1.921381 2.476196 3.053751 35 H 4.867977 2.746270 2.170259 1.093125 2.158437 36 H 8.079456 5.685591 5.840671 4.953335 5.698094 37 H 8.528267 6.466964 6.754131 6.299307 7.053276 38 H 9.988681 8.252651 8.483766 8.258402 8.858907 39 H 8.540124 7.240187 6.881377 7.045737 7.166043 40 H 6.785476 5.114532 4.578927 4.582301 4.737130 41 H 3.852725 3.801182 2.722403 3.875237 3.838493 42 H 5.321144 6.093247 5.431090 6.189593 6.110974 43 H 4.874663 5.049284 4.694472 5.099540 5.381280 44 H 2.731130 1.090579 2.193337 2.813759 4.227906 45 H 3.310541 1.091154 2.181830 2.751611 4.186709 46 H 5.982823 4.209785 2.771395 2.166148 1.092356 47 H 6.773221 4.712258 3.507699 2.172657 1.092990 48 H 5.769079 4.233847 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148295 3.760360 2.481851 3.717580 1.402858 26 C 3.850554 6.217559 5.716517 10.204963 6.706514 27 C 4.869221 7.215422 6.517951 10.423902 7.311295 28 C 6.129575 8.516499 7.877233 11.756446 8.695979 29 C 6.577048 8.976824 8.524916 12.813365 9.496714 30 C 5.864421 8.200836 7.933888 12.644179 9.045524 31 C 4.513500 6.829044 6.574370 11.408199 7.713342 32 H 6.750058 7.912171 7.014547 8.774485 7.084390 33 H 5.677944 7.566275 7.154222 11.183162 8.003301 34 H 2.417687 4.136967 3.113553 7.022923 3.710322 35 H 2.120965 4.271892 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824541 2.747034 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175030 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026586 2.681057 4.593854 2.152746 41 H 4.889912 7.112161 6.239027 9.652591 6.843392 42 H 7.644920 10.048369 9.604957 13.828771 10.569448 43 H 6.509398 8.763860 8.638424 13.543821 9.826002 44 H 3.362196 5.082805 4.954855 9.800180 6.064195 45 H 2.556704 3.870144 3.483916 8.044568 4.413738 46 H 2.756317 4.798898 4.170233 8.520047 5.051939 47 H 2.703362 4.533275 4.421756 9.433931 5.597706 48 H 3.435156 5.727175 5.397663 10.191041 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969142 9.001212 8.951524 7.851805 6.651556 27 C 8.629595 9.523774 9.272719 8.061644 6.992794 28 C 10.015900 10.908209 10.631951 9.400225 8.358331 29 C 10.781481 11.774904 11.625486 10.447686 9.322461 30 C 10.267546 11.364194 11.378696 10.293597 9.075440 31 C 8.911678 10.034858 10.111946 9.078053 7.825074 32 H 7.842177 8.271961 7.994996 7.245958 6.760570 33 H 9.008479 9.964292 10.021271 9.128872 8.081754 34 H 5.033269 5.923286 5.770246 4.663011 3.473488 35 H 6.797720 8.063967 8.383911 7.524648 6.151379 36 H 2.939974 4.261398 5.278706 5.289915 4.290121 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177830 8.955707 8.572891 7.310714 6.345538 42 H 11.860124 12.841134 12.662309 11.464754 10.363021 43 H 11.002503 12.152018 12.249439 11.209517 9.957830 44 H 7.009861 8.164844 8.485274 7.726502 6.497978 45 H 5.332700 6.430678 6.739304 6.041326 4.860173 46 H 6.416354 7.395328 7.257589 6.091053 4.863694 47 H 6.811930 7.961165 8.093213 7.110834 5.799072 48 H 7.819024 8.911515 8.890398 7.765941 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385569 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515605 5.422713 6.202848 6.990182 7.062996 33 H 3.023739 3.494083 3.862129 3.852085 3.419337 34 H 3.192818 3.612050 4.998762 5.878702 5.632393 35 H 2.761174 4.047405 5.008480 5.061351 4.101097 36 H 7.271918 8.291044 9.587809 10.018603 9.198267 37 H 8.272844 9.075245 10.448478 11.099855 10.460985 38 H 9.976816 10.542771 11.928132 12.766030 12.311010 39 H 8.078105 8.101663 9.384544 10.524615 10.513288 40 H 5.842165 6.070926 7.414451 8.425311 8.267182 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873638 3.383782 2.165571 1.084923 44 H 2.736703 3.973919 4.903729 4.955801 4.027116 45 H 3.453104 4.465719 5.684369 6.108042 5.412631 46 H 3.330245 3.685957 4.787267 5.492690 5.259210 47 H 4.009710 4.749337 5.680513 6.003721 5.435132 48 H 2.665279 3.207404 3.967524 4.284908 3.887963 31 32 33 34 35 31 C 0.000000 32 H 6.375224 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969349 4.922933 0.000000 35 H 2.821322 7.100268 4.720831 3.481763 0.000000 36 H 7.828065 8.716042 8.491606 5.176627 5.218848 37 H 9.081408 8.303409 9.184925 5.562258 6.814873 38 H 10.966975 9.020346 10.801492 6.945596 8.936783 39 H 9.376407 7.299055 9.407865 4.962562 8.061065 40 H 7.074985 6.415042 7.504533 2.705029 5.604119 41 H 3.371173 5.063786 4.074910 3.175284 4.530895 42 H 3.392059 7.749101 4.614304 6.934013 6.070663 43 H 2.137670 7.868355 3.948383 6.553170 4.571860 44 H 2.794448 5.162732 2.689589 3.640506 2.568623 45 H 4.095209 4.609903 3.795319 2.551383 3.053841 46 H 4.260975 7.304635 6.152213 2.619822 3.063714 47 H 4.434541 8.526435 6.747279 3.867973 2.518159 48 H 3.081184 7.766457 5.620242 3.720719 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324931 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756829 4.301846 4.962571 2.478178 0.000000 41 H 8.187377 8.734841 9.995730 7.248847 5.381723 42 H 11.086740 12.184389 13.836708 11.499544 9.446293 43 H 9.712736 11.112631 13.068056 11.481080 9.189789 44 H 5.969002 7.012561 8.966072 8.252764 6.073891 45 H 4.769166 5.426179 7.242978 6.626396 4.572917 46 H 5.815105 6.862368 8.426550 6.310646 3.969464 47 H 5.433232 7.012670 8.901410 7.516288 5.117784 48 H 6.732365 8.112308 9.908608 8.019880 5.635969 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523747 0.000000 44 H 4.461822 5.952273 4.506305 0.000000 45 H 4.540448 7.163626 6.065939 1.773424 0.000000 46 H 3.524184 6.456844 6.094366 4.759446 4.398747 47 H 4.917291 6.927229 6.016203 4.914888 4.843463 48 H 3.562540 5.190032 4.588576 4.421626 4.744384 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595407870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051433566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000024 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1734 1629. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2401 2227. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000190 -0.000003072 -0.000001978 2 9 -0.000000646 -0.000001376 -0.000001090 3 9 0.000002190 0.000002877 0.000001368 4 8 0.000000529 0.000001016 -0.000000061 5 7 -0.000001730 0.000000635 0.000000510 6 7 -0.000002341 0.000001677 0.000001858 7 7 -0.000002896 0.000002122 0.000001805 8 7 0.000000333 -0.000000840 -0.000000583 9 7 0.000000003 0.000001788 0.000001108 10 6 -0.000002773 0.000002061 0.000002113 11 6 -0.000002594 0.000001591 0.000001685 12 6 -0.000001440 -0.000000616 0.000000093 13 6 0.000000173 -0.000000042 -0.000000071 14 6 0.000000759 -0.000001488 -0.000000899 15 6 0.000002384 -0.000001029 -0.000001148 16 6 0.000000443 -0.000001701 -0.000001279 17 6 -0.000000417 -0.000002675 -0.000001674 18 6 -0.000000007 -0.000001549 -0.000000984 19 6 0.000000155 0.000001103 0.000000846 20 6 0.000000001 -0.000000805 -0.000000448 21 6 -0.000000761 -0.000001222 -0.000000729 22 6 -0.000000640 -0.000000613 -0.000000243 23 6 -0.000000154 0.000000619 0.000000345 24 6 0.000000739 0.000000971 0.000000415 25 6 0.000000744 0.000000284 0.000000076 26 6 0.000000744 0.000000122 0.000000215 27 6 0.000001231 0.000001397 0.000000647 28 6 0.000001452 0.000001783 0.000000886 29 6 0.000001241 0.000001055 0.000000440 30 6 0.000000556 -0.000000046 -0.000000217 31 6 0.000000219 -0.000000399 -0.000000380 32 1 -0.000003001 0.000003075 0.000002663 33 1 -0.000002260 0.000000785 0.000001080 34 1 0.000000395 0.000000500 0.000000218 35 1 0.000000401 -0.000002020 -0.000001300 36 1 -0.000000699 -0.000003330 -0.000001981 37 1 -0.000001385 -0.000002069 -0.000001055 38 1 -0.000001319 -0.000000926 -0.000000314 39 1 0.000001343 0.000001817 0.000000909 40 1 0.000001306 0.000000638 0.000000130 41 1 0.000001528 0.000001945 0.000000984 42 1 0.000001435 0.000001381 0.000000621 43 1 0.000000210 -0.000000643 -0.000000479 44 1 -0.000001744 -0.000001015 -0.000000199 45 1 -0.000001683 -0.000000594 0.000000004 46 1 0.000002742 -0.000000373 -0.000000866 47 1 0.000002761 -0.000001927 -0.000001874 48 1 0.000002662 -0.000000873 -0.000001167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000001391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000813 RMS 0.000000112 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= 2.18D-11 DEPred=-1.56D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00244 0.00315 0.00339 0.00454 0.00811 Eigenvalues --- 0.00872 0.01022 0.01379 0.01532 0.01652 Eigenvalues --- 0.01805 0.01891 0.02044 0.02064 0.02124 Eigenvalues --- 0.02133 0.02156 0.02171 0.02179 0.02181 Eigenvalues --- 0.02196 0.02203 0.02207 0.02217 0.02227 Eigenvalues --- 0.02232 0.02243 0.02245 0.02285 0.02439 Eigenvalues --- 0.02479 0.02554 0.02925 0.03272 0.04571 Eigenvalues --- 0.04794 0.04864 0.05150 0.05487 0.05538 Eigenvalues --- 0.05639 0.05985 0.06268 0.06696 0.06823 Eigenvalues --- 0.07525 0.08453 0.08473 0.09453 0.12447 Eigenvalues --- 0.14831 0.15576 0.15741 0.15899 0.15995 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16009 Eigenvalues --- 0.16020 0.16040 0.16156 0.16716 0.18580 Eigenvalues --- 0.19210 0.19746 0.20780 0.22051 0.22176 Eigenvalues --- 0.22632 0.22946 0.23358 0.23580 0.23927 Eigenvalues --- 0.24248 0.24689 0.24843 0.24970 0.25023 Eigenvalues --- 0.25128 0.25288 0.25834 0.25859 0.26653 Eigenvalues --- 0.28091 0.29157 0.29996 0.30163 0.30449 Eigenvalues --- 0.31470 0.33294 0.34435 0.34473 0.34524 Eigenvalues --- 0.34636 0.34721 0.34865 0.34977 0.35298 Eigenvalues --- 0.35360 0.35387 0.35423 0.35430 0.35470 Eigenvalues --- 0.35718 0.35900 0.35937 0.36518 0.36884 Eigenvalues --- 0.40549 0.41123 0.41706 0.41920 0.42303 Eigenvalues --- 0.43040 0.43787 0.45361 0.45897 0.46277 Eigenvalues --- 0.46491 0.46817 0.46952 0.47077 0.47380 Eigenvalues --- 0.47727 0.47846 0.49006 0.50941 0.52341 Eigenvalues --- 0.52388 0.53840 0.54183 0.55889 0.59393 Eigenvalues --- 0.64137 0.67531 1.26727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.49476617D-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= 2.44182850D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 -0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 -0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 -0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 -0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 -0.00000 0.00000 -0.00001 -0.00001 0.00876 D9 3.06076 -0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01048 0.00000 0.00000 0.00001 0.00001 -0.01047 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3.13095 0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.018734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703366 2 9 0 -2.019127 10.795479 2.824702 3 9 0 2.458117 9.483327 0.049531 4 8 0 1.048858 8.394396 4.501524 5 7 0 1.084605 11.154931 5.098721 6 7 0 2.103597 10.869122 5.935398 7 7 0 2.711638 12.476451 4.463106 8 7 0 -0.528919 7.361614 6.475422 9 7 0 3.815433 4.270354 11.915541 10 6 0 3.051745 11.688501 5.515750 11 6 0 1.465368 12.105481 4.226609 12 6 0 -0.144993 10.402895 5.142852 13 6 0 -0.085088 9.167213 4.201970 14 6 0 -1.387788 8.320200 4.370314 15 6 0 -1.375311 7.097882 3.445200 16 6 0 -1.519083 7.872601 5.797877 17 6 0 -2.201534 7.295844 8.059984 18 6 0 -0.887850 7.036259 7.763464 19 6 0 3.017119 4.742018 11.213142 20 6 0 0.112478 6.452948 8.663845 21 6 0 -0.089549 6.420099 10.051926 22 6 0 0.857735 5.856861 10.892159 23 6 0 2.035654 5.320759 10.350527 24 6 0 2.253386 5.355755 8.965934 25 6 0 1.296605 5.918267 8.134722 26 6 0 0.059698 9.645614 2.766268 27 6 0 1.200301 9.326770 2.029633 28 6 0 1.345779 9.805290 0.735368 29 6 0 0.387850 10.604197 0.126933 30 6 0 -0.755474 10.928777 0.851344 31 6 0 -0.898596 10.448954 2.144231 32 1 0 4.022040 11.722469 5.992451 33 1 0 0.810977 12.491653 3.458173 34 1 0 0.855567 7.946882 5.349864 35 1 0 -2.243422 8.954070 4.123287 36 1 0 -2.739599 7.103067 8.977561 37 1 0 -0.985839 6.854449 10.483511 38 1 0 0.697928 5.836710 11.965259 39 1 0 3.166177 4.940326 8.551262 40 1 0 1.456531 5.940791 7.062117 41 1 0 1.970601 8.710541 2.476555 42 1 0 0.536260 10.961491 -0.886372 43 1 0 -1.537078 11.549958 0.426743 44 1 0 -0.973302 11.057945 4.870501 45 1 0 -0.280340 10.077082 6.175394 46 1 0 -0.495810 6.482833 3.648752 47 1 0 -2.271327 6.491205 3.599229 48 1 0 -1.345526 7.410960 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623640 4.241399 4.795000 0.000000 5 N 5.412412 3.864391 5.493187 2.824620 0.000000 6 N 5.910259 5.165144 6.057190 3.048400 1.349096 7 N 7.602414 5.281115 5.338793 4.407890 2.190356 8 N 2.553866 5.228758 7.397035 2.729889 4.346036 9 N 9.345298 12.619933 13.031485 8.923526 10.065975 10 C 7.191939 5.809731 5.924081 3.986395 2.080445 11 C 6.560650 3.977833 5.030827 3.744491 1.345030 12 C 4.052732 3.006713 5.793418 2.422942 1.442018 13 C 4.016824 2.878998 4.879607 1.404568 2.474544 14 C 2.853690 2.985718 5.900256 2.441304 3.831319 15 C 3.744724 3.804174 5.649432 2.945057 5.024436 16 C 1.735699 4.199170 7.173286 2.923546 4.247553 17 C 1.715163 6.299913 9.521806 4.943127 5.870294 18 C 2.541923 6.308954 8.757192 4.029346 5.287239 19 C 8.184715 11.505394 12.141611 7.890484 9.068970 20 C 3.980243 7.582672 9.428235 4.687317 5.980283 21 C 4.700863 8.666025 10.766702 6.000065 6.952087 22 C 6.075454 9.886868 11.544482 6.878651 7.853977 23 C 6.760070 10.151446 11.118272 6.680708 7.907182 24 C 6.290420 9.249848 9.827564 5.533099 7.067660 25 C 4.973107 7.935842 8.912299 4.403717 6.056806 26 C 5.254105 2.376367 3.627590 2.356925 2.961217 27 C 6.423440 3.626839 2.351045 2.646224 3.574193 28 C 7.602111 4.082693 1.345856 4.032705 4.574777 29 C 7.847052 3.620508 2.355492 4.945421 5.050489 30 C 6.924633 2.347068 3.613778 4.796093 4.634355 31 C 5.592082 1.355991 4.072803 3.683831 3.627740 32 H 7.984316 6.884014 6.540482 4.705183 3.122399 33 H 6.735178 3.359729 4.835486 4.234700 2.133798 34 H 4.082472 4.770201 5.746509 0.978423 3.226005 35 H 2.858041 2.264381 6.243402 3.360864 4.107436 36 H 2.451463 7.211842 10.601491 6.004569 6.788781 37 H 4.427232 8.675065 11.297777 6.503506 7.195613 38 H 6.777359 10.748096 12.584938 7.897611 8.693811 39 H 7.115854 9.693487 9.665383 5.728352 7.407718 40 H 4.910987 7.321467 7.920171 3.569736 5.583951 41 H 6.562218 4.515097 2.593322 2.247233 3.692666 42 H 8.885882 4.508840 2.598926 5.990172 6.013272 43 H 7.365886 2.559652 4.513849 5.766149 5.371838 44 H 4.112567 2.312560 6.123382 3.364487 2.072793 45 H 3.470338 3.842735 6.736311 2.720302 2.045498 46 H 4.222266 4.647416 5.539228 2.601401 5.140877 47 H 3.518842 4.380671 6.627276 3.931907 5.938106 48 H 4.645735 3.477143 4.927389 3.335226 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418640 6.380611 0.000000 9 N 9.068419 11.139892 7.617360 0.000000 10 C 1.321541 1.358160 5.697726 9.826975 0.000000 11 C 2.203607 1.321642 5.615926 11.226384 2.086229 12 C 2.429332 3.594722 3.342534 9.958029 3.465685 13 C 3.269803 4.340614 2.936964 9.934408 4.233513 14 C 4.597419 5.838521 2.467392 10.020240 5.689194 15 C 5.703169 6.831419 3.157242 10.328863 6.705205 16 C 4.703388 6.393438 1.304071 8.880263 5.960970 17 C 5.984675 7.994716 2.304952 7.760335 7.305170 18 C 5.194364 7.310566 1.376132 6.856445 6.497382 19 C 8.138212 10.270237 6.471681 1.163244 8.984158 20 C 5.559817 7.790021 2.454844 5.389723 6.779439 21 C 6.445890 8.704077 3.724363 4.831495 7.628937 22 C 7.158520 9.412155 4.867716 3.508887 8.229670 23 C 7.091002 9.290997 5.075290 2.592341 8.059507 24 C 6.293154 8.437402 4.238790 3.509739 7.255674 25 C 5.477154 7.648062 2.858158 4.832670 6.575342 26 C 3.964578 4.233873 4.395561 11.256472 4.548119 27 C 4.295323 4.257514 5.159175 11.407780 4.599852 28 C 5.361561 4.785050 6.514159 12.717349 5.413766 29 C 6.062362 5.263812 7.187359 13.814383 6.108306 30 C 5.833134 5.240323 6.663800 13.698330 6.068673 31 C 4.854138 4.745705 5.331749 12.485018 5.339365 32 H 2.100447 2.150474 6.321515 9.521539 1.081604 33 H 3.231117 2.150031 6.100526 12.171425 3.146382 34 H 3.231086 4.974770 1.877824 8.086147 4.341708 35 H 5.084068 6.088947 3.317827 10.925481 6.120038 36 H 6.847954 8.886481 3.348828 7.721686 8.157819 37 H 6.807902 9.029037 4.065805 5.637416 8.021769 38 H 7.978740 10.218782 5.828276 3.489238 9.021091 39 H 6.566767 8.585616 4.881135 3.491242 7.400357 40 H 5.096728 7.144579 2.510968 5.648938 6.162153 41 H 4.079309 4.321759 4.904910 10.593070 4.390197 42 H 7.000117 5.970284 8.263761 14.812606 6.916891 43 H 6.638022 5.933145 7.425977 14.616241 6.853794 44 H 3.261436 3.969498 4.054148 10.892014 4.124919 45 H 2.523506 4.200100 2.743278 9.134699 3.759600 46 H 5.587951 6.846485 2.960306 9.582363 6.570373 47 H 6.615422 7.835777 3.473626 10.542384 7.682450 48 H 6.030451 6.810519 4.158381 11.272826 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545382 1.562945 0.000000 15 C 5.810000 3.913925 2.553332 1.532988 0.000000 16 C 5.412311 2.952892 2.505849 1.501838 2.481118 17 C 7.160555 4.732102 4.781803 3.914736 4.692341 18 C 6.613924 4.330552 4.227249 3.662228 4.346127 19 C 10.268406 8.882167 8.852263 8.889932 9.229542 20 C 7.312353 5.297713 5.226336 4.916486 5.464770 21 C 8.287078 6.321768 6.462866 6.129969 6.764717 22 C 9.156639 7.397731 7.523694 7.324267 7.872981 23 C 9.157514 7.596263 7.556290 7.515288 7.904201 24 C 8.284985 6.770656 6.533836 6.570069 6.832345 25 C 7.320072 5.580446 5.285004 5.210184 5.524694 26 C 3.187389 2.502703 1.520221 2.534739 3.001856 27 C 3.552211 3.558088 2.529176 3.631828 3.688569 28 C 4.182576 4.690996 3.804189 4.784424 4.698678 29 C 4.496914 5.048156 4.346782 5.135739 5.139443 30 C 4.208229 4.366495 3.844375 4.425793 4.667766 31 C 3.559313 3.092210 2.557136 3.118709 3.626218 32 H 3.130729 4.452780 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522509 4.802872 5.820033 34 H 4.350576 2.660070 1.921380 2.476192 3.053745 35 H 4.867977 2.746273 2.170260 1.093125 2.158437 36 H 8.079446 5.685582 5.840668 4.953336 5.698099 37 H 8.528223 6.466926 6.754109 6.299299 7.053280 38 H 9.988652 8.252624 8.483750 8.258397 8.858910 39 H 8.540188 7.240218 6.881398 7.045741 7.166033 40 H 6.785543 5.114570 4.578955 4.582308 4.737117 41 H 3.852735 3.801175 2.722400 3.875238 3.838498 42 H 5.321140 6.093248 5.431090 6.189599 6.110982 43 H 4.874656 5.049291 4.694474 5.099546 5.381285 44 H 2.731125 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751615 4.186711 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712259 3.507700 2.172657 1.092990 48 H 5.769085 4.233848 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850556 6.217558 5.716516 10.204963 6.706513 27 C 4.869221 7.215419 6.517947 10.423896 7.311291 28 C 6.129577 8.516499 7.877231 11.756438 8.695974 29 C 6.577052 8.976826 8.524916 12.813361 9.496713 30 C 5.864426 8.200841 7.933891 12.644180 9.045527 31 C 4.513505 6.829047 6.574373 11.408202 7.713345 32 H 6.750066 7.912179 7.014561 8.774518 7.084410 33 H 5.677943 7.566262 7.154220 11.183177 8.003304 34 H 2.417684 4.136964 3.113552 7.022926 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824536 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026580 2.681056 4.593855 2.152746 41 H 4.889910 7.112156 6.239020 9.652581 6.843384 42 H 7.644924 10.048372 9.604958 13.828766 10.569447 43 H 6.509405 8.763867 8.638429 13.543824 9.826006 44 H 3.362190 5.082791 4.954846 9.800178 6.064188 45 H 2.556705 3.870136 3.483911 8.044566 4.413733 46 H 2.756316 4.798901 4.170232 8.520041 5.051936 47 H 2.703364 4.533283 4.421758 9.433927 5.597707 48 H 3.435156 5.727178 5.397663 10.191036 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969130 9.001201 8.951523 7.851816 6.651568 27 C 8.629579 9.523759 9.272714 8.061651 6.992802 28 C 10.015884 10.908193 10.631944 9.400230 8.358337 29 C 10.781469 11.774892 11.625483 10.447693 9.322471 30 C 10.267538 11.364187 11.378697 10.293608 9.075452 31 C 8.911670 10.034852 10.111949 9.078066 7.825089 32 H 7.842170 8.271960 7.995027 7.246018 6.760627 33 H 9.008457 9.964276 10.021282 9.128910 8.081791 34 H 5.033259 5.923278 5.770248 4.663024 3.473503 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177811 8.955688 8.572881 7.310717 6.345543 42 H 11.860112 12.841122 12.662305 11.464760 10.363030 43 H 11.002497 12.152013 12.249442 11.209529 9.957843 44 H 7.009836 8.164823 8.485270 7.726516 6.497992 45 H 5.332675 6.430657 6.739301 6.041341 4.860192 46 H 6.416355 7.395327 7.257583 6.091042 4.863683 47 H 6.811938 7.961171 8.093210 7.110822 5.799060 48 H 7.819024 8.911514 8.890394 7.765934 6.489640 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827128 2.431494 1.387830 0.000000 30 C 2.444984 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515590 5.422685 6.202811 6.990147 7.062971 33 H 3.023754 3.494107 3.862152 3.852101 3.419343 34 H 3.192815 3.612045 4.998756 5.878698 5.632392 35 H 2.761177 4.047409 5.008486 5.061359 4.101106 36 H 7.271917 8.291042 9.587808 10.018606 9.198272 37 H 8.272823 9.075220 10.448454 11.099835 10.460968 38 H 9.976800 10.542749 11.928109 12.766011 12.310996 39 H 8.078125 8.101679 9.384557 10.524630 10.513307 40 H 5.842189 6.070947 7.414470 8.425331 8.267204 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911576 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736708 3.973921 4.903734 4.955810 4.027128 45 H 3.453105 4.465714 5.684366 6.108044 5.412638 46 H 3.330248 3.685962 4.787272 5.492696 5.259214 47 H 4.009714 4.749343 5.680521 6.003730 5.435138 48 H 2.665282 3.207411 3.967532 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375209 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428717 4.969358 4.922949 0.000000 35 H 2.821329 7.100269 4.720829 3.481760 0.000000 36 H 7.828068 8.716049 8.491590 5.176624 5.218849 37 H 9.081391 8.303378 9.184878 5.562240 6.814864 38 H 10.966963 9.020328 10.801461 6.945583 8.936778 39 H 9.376428 7.299141 9.407925 4.962584 8.061071 40 H 7.075009 6.415124 7.504595 2.705063 5.604126 41 H 3.371173 5.063757 4.074936 3.175276 4.530897 42 H 3.392059 7.749062 4.614319 6.934009 6.070672 43 H 2.137670 7.868333 3.948382 6.553170 4.571870 44 H 2.794459 5.162732 2.689580 3.640504 2.568624 45 H 4.095217 4.609907 3.795315 2.551380 3.053849 46 H 4.260978 7.304634 6.152230 2.619817 3.063715 47 H 4.434545 8.526435 6.747286 3.867969 2.518158 48 H 3.081187 7.766449 5.620255 3.720713 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324945 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303759 4.963535 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187371 8.734813 9.995705 7.248861 5.381743 42 H 11.086743 12.184368 13.836689 11.499558 9.446312 43 H 9.712744 11.112617 13.068045 11.481099 9.189812 44 H 5.968987 7.012518 8.966041 8.252790 6.073923 45 H 4.769157 5.426137 7.242948 6.626423 4.572953 46 H 5.815109 6.862372 8.426552 6.310632 3.969446 47 H 5.433241 7.012686 8.901421 7.516269 5.117760 48 H 6.732370 8.112310 9.908608 8.019871 5.635958 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952283 4.506319 0.000000 45 H 4.540438 7.163628 6.065950 1.773424 0.000000 46 H 3.524189 6.456850 6.094370 4.759446 4.398747 47 H 4.917296 6.927238 6.016209 4.914888 4.843467 48 H 3.562546 5.190041 4.588580 4.421628 4.744387 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592686993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048712848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000023 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1392 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2865 2410. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000324 -0.000003104 -0.000001939 2 9 -0.000000321 -0.000001622 -0.000000738 3 9 0.000002253 0.000002834 0.000001337 4 8 0.000000722 0.000000613 0.000000660 5 7 -0.000002294 0.000000991 0.000001181 6 7 -0.000002180 0.000001287 0.000001205 7 7 -0.000002871 0.000002482 0.000002302 8 7 0.000000430 -0.000000957 -0.000000741 9 7 0.000000005 0.000001775 0.000001093 10 6 -0.000002732 0.000002299 0.000002139 11 6 -0.000002212 0.000000748 0.000001017 12 6 -0.000001476 -0.000000304 0.000000053 13 6 0.000000145 -0.000000078 -0.000000206 14 6 0.000000789 -0.000001166 -0.000001071 15 6 0.000002366 -0.000001061 -0.000001240 16 6 0.000000464 -0.000001653 -0.000001074 17 6 -0.000000360 -0.000002663 -0.000001699 18 6 0.000000029 -0.000001476 -0.000000969 19 6 0.000000253 0.000001071 0.000000983 20 6 -0.000000021 -0.000000807 -0.000000555 21 6 -0.000000774 -0.000001237 -0.000000710 22 6 -0.000000913 -0.000000537 -0.000000165 23 6 -0.000000036 0.000000557 0.000000262 24 6 0.000000784 0.000001004 0.000000315 25 6 0.000000662 0.000000363 0.000000043 26 6 0.000000350 0.000000375 0.000000003 27 6 0.000001261 0.000001407 0.000000610 28 6 0.000001523 0.000001777 0.000000848 29 6 0.000001200 0.000001079 0.000000373 30 6 0.000000506 -0.000000056 -0.000000125 31 6 0.000000146 -0.000000450 -0.000000210 32 1 -0.000003049 0.000003083 0.000002682 33 1 -0.000002292 0.000000803 0.000001004 34 1 0.000000675 0.000000411 0.000000212 35 1 0.000000338 -0.000001891 -0.000001399 36 1 -0.000000763 -0.000003308 -0.000002001 37 1 -0.000001371 -0.000002134 -0.000001050 38 1 -0.000001327 -0.000000965 -0.000000282 39 1 0.000001388 0.000001848 0.000000906 40 1 0.000001344 0.000000679 0.000000147 41 1 0.000001492 0.000001997 0.000000913 42 1 0.000001457 0.000001394 0.000000563 43 1 0.000000214 -0.000000640 -0.000000462 44 1 -0.000001939 -0.000000978 -0.000000310 45 1 -0.000001759 -0.000000707 -0.000000071 46 1 0.000002766 -0.000000366 -0.000000853 47 1 0.000002782 -0.000001870 -0.000001833 48 1 0.000002670 -0.000000847 -0.000001149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000602 RMS 0.000000090 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= 4.09D-12 DEPred=-2.02D-11 R=-2.03D-01 Trust test=-2.03D-01 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -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 0.00279 0.00323 0.00425 0.00828 Eigenvalues --- 0.00872 0.01029 0.01377 0.01542 0.01653 Eigenvalues --- 0.01805 0.01891 0.02044 0.02064 0.02125 Eigenvalues --- 0.02133 0.02155 0.02171 0.02177 0.02182 Eigenvalues --- 0.02196 0.02203 0.02207 0.02217 0.02226 Eigenvalues --- 0.02232 0.02243 0.02245 0.02286 0.02439 Eigenvalues --- 0.02479 0.02553 0.02976 0.03264 0.04568 Eigenvalues --- 0.04796 0.04858 0.05151 0.05488 0.05548 Eigenvalues --- 0.05641 0.05989 0.06366 0.06701 0.06835 Eigenvalues --- 0.07625 0.08460 0.08464 0.09425 0.12491 Eigenvalues --- 0.14954 0.15594 0.15763 0.15904 0.15995 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16023 0.16050 0.16157 0.16761 0.18590 Eigenvalues --- 0.19238 0.19776 0.20673 0.22051 0.22166 Eigenvalues --- 0.22629 0.22946 0.23368 0.23579 0.23940 Eigenvalues --- 0.24265 0.24700 0.24860 0.24973 0.25024 Eigenvalues --- 0.25121 0.25283 0.25831 0.25873 0.26664 Eigenvalues --- 0.27950 0.29232 0.29952 0.30222 0.30447 Eigenvalues --- 0.31347 0.33298 0.34428 0.34475 0.34546 Eigenvalues --- 0.34643 0.34757 0.34856 0.34966 0.35297 Eigenvalues --- 0.35360 0.35387 0.35422 0.35431 0.35470 Eigenvalues --- 0.35718 0.35902 0.35937 0.36512 0.36883 Eigenvalues --- 0.40620 0.41273 0.41734 0.42120 0.42318 Eigenvalues --- 0.43045 0.43710 0.45363 0.45934 0.46232 Eigenvalues --- 0.46498 0.46905 0.46955 0.47073 0.47387 Eigenvalues --- 0.47734 0.47847 0.49063 0.50997 0.52374 Eigenvalues --- 0.52409 0.53845 0.54207 0.55895 0.59408 Eigenvalues --- 0.64216 0.67543 1.26781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.14200744D-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= 2.57275809D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 -0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 -0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.722455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995852 7.981720 6.703363 2 9 0 -2.019121 10.795493 2.824717 3 9 0 2.458085 9.483300 0.049505 4 8 0 1.048860 8.394398 4.501523 5 7 0 1.084621 11.154926 5.098720 6 7 0 2.103599 10.869120 5.935415 7 7 0 2.711676 12.476420 4.463106 8 7 0 -0.528918 7.361625 6.475426 9 7 0 3.815436 4.270371 11.915548 10 6 0 3.051761 11.688484 5.515769 11 6 0 1.465407 12.105456 4.226595 12 6 0 -0.144984 10.402902 5.142847 13 6 0 -0.085085 9.167217 4.201969 14 6 0 -1.387788 8.320211 4.370317 15 6 0 -1.375319 7.097893 3.445202 16 6 0 -1.519083 7.872610 5.797879 17 6 0 -2.201539 7.295835 8.059980 18 6 0 -0.887852 7.036261 7.763465 19 6 0 3.017122 4.742032 11.213148 20 6 0 0.112477 6.452951 8.663846 21 6 0 -0.089580 6.420044 10.051922 22 6 0 0.857705 5.856810 10.892156 23 6 0 2.035656 5.320769 10.350532 24 6 0 2.253417 5.355824 8.965944 25 6 0 1.296635 5.918331 8.134731 26 6 0 0.059695 9.645614 2.766265 27 6 0 1.200288 9.326759 2.029620 28 6 0 1.345757 9.805274 0.735352 29 6 0 0.387828 10.604187 0.126925 30 6 0 -0.755486 10.928777 0.851346 31 6 0 -0.898599 10.448959 2.144235 32 1 0 4.022048 11.722451 5.992484 33 1 0 0.811031 12.491620 3.458143 34 1 0 0.855571 7.946888 5.349866 35 1 0 -2.243420 8.954085 4.123292 36 1 0 -2.739608 7.103053 8.977554 37 1 0 -0.985895 6.854344 10.483504 38 1 0 0.697873 5.836613 11.965252 39 1 0 3.166233 4.940443 8.551277 40 1 0 1.456584 5.940897 7.062131 41 1 0 1.970588 8.710525 2.476536 42 1 0 0.536231 10.961477 -0.886384 43 1 0 -1.537090 11.549963 0.426751 44 1 0 -0.973288 11.057959 4.870494 45 1 0 -0.280338 10.077092 6.175390 46 1 0 -0.495818 6.482841 3.648750 47 1 0 -2.271336 6.491218 3.599237 48 1 0 -1.345539 7.410971 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890318 0.000000 3 F 8.733498 5.428538 0.000000 4 O 4.623644 4.241396 4.795007 0.000000 5 N 5.412427 3.864388 5.493206 2.824613 0.000000 6 N 5.910263 5.165140 6.057235 3.048404 1.349096 7 N 7.602430 5.281124 5.338816 4.407872 2.190356 8 N 2.553866 5.228750 7.397037 2.729889 4.346028 9 N 9.345300 12.619924 13.031501 8.923526 10.065963 10 C 7.191946 5.809736 5.924131 3.986390 2.080445 11 C 6.560671 3.977838 5.030824 3.744469 1.345030 12 C 4.052749 3.006699 5.793425 2.422942 1.442018 13 C 4.016831 2.878992 4.879609 1.404569 2.474543 14 C 2.853690 2.985713 5.900249 2.441305 3.831317 15 C 3.744714 3.804172 5.649417 2.945060 5.024435 16 C 1.735699 4.199164 7.173284 2.923547 4.247552 17 C 1.715163 6.299910 9.521807 4.943131 5.870306 18 C 2.541923 6.308948 8.757196 4.029349 5.287241 19 C 8.184717 11.505385 12.141625 7.890484 9.068958 20 C 3.980243 7.582664 9.428243 4.687319 5.980280 21 C 4.700861 8.666035 10.766730 6.000087 6.952126 22 C 6.075453 9.886874 11.544511 6.878669 7.854007 23 C 6.760072 10.151438 11.118285 6.680708 7.907173 24 C 6.290423 9.249824 9.827555 5.533077 7.067609 25 C 4.973111 7.935817 8.912287 4.403692 6.056752 26 C 5.254108 2.376366 3.627589 2.356928 2.961223 27 C 6.423440 3.626838 2.351045 2.646230 3.574206 28 C 7.602109 4.082693 1.345856 4.032712 4.574793 29 C 7.847047 3.620509 2.355493 4.945426 5.050503 30 C 6.924629 2.347069 3.613778 4.796096 4.634364 31 C 5.592082 1.355991 4.072802 3.683832 3.627745 32 H 7.984318 6.884019 6.540548 4.705183 3.122399 33 H 6.735206 3.359737 4.835452 4.234670 2.133798 34 H 4.082477 4.770197 5.746516 0.978423 3.225996 35 H 2.858043 2.264374 6.243394 3.360865 4.107435 36 H 2.451461 7.211838 10.601493 6.004574 6.788796 37 H 4.427230 8.675092 11.297820 6.503544 7.195689 38 H 6.777357 10.748112 12.584979 7.897639 8.693865 39 H 7.115858 9.693451 9.665359 5.728314 7.407635 40 H 4.910993 7.321427 7.920135 3.569680 5.583855 41 H 6.562220 4.515096 2.593322 2.247241 3.692680 42 H 8.885877 4.508840 2.598926 5.990177 6.013287 43 H 7.365881 2.559653 4.513849 5.766151 5.371845 44 H 4.112592 2.312543 6.123382 3.364487 2.072795 45 H 3.470353 3.842717 6.736321 2.720304 2.045497 46 H 4.222258 4.647413 5.539212 2.601404 5.140874 47 H 3.518824 4.380671 6.627260 3.931910 5.938103 48 H 4.645725 3.477143 4.927372 3.335233 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418628 6.380596 0.000000 9 N 9.068399 11.139857 7.617362 0.000000 10 C 1.321541 1.358160 5.697711 9.826941 0.000000 11 C 2.203607 1.321642 5.615915 11.226361 2.086229 12 C 2.429331 3.594723 3.342535 9.958029 3.465684 13 C 3.269808 4.340609 2.936964 9.934408 4.233516 14 C 4.597418 5.838517 2.467393 10.020243 5.689193 15 C 5.703173 6.831413 3.157246 10.328871 6.705207 16 C 4.703383 6.393435 1.304071 8.880264 5.960964 17 C 5.984676 7.994726 2.304951 7.760337 7.305172 18 C 5.194358 7.310561 1.376133 6.856447 6.497374 19 C 8.138193 10.270205 6.471683 1.163244 8.984126 20 C 5.559806 7.790008 2.454844 5.389725 6.779423 21 C 6.445923 8.704113 3.724368 4.831495 7.628968 22 C 7.158546 9.412180 4.867720 3.508888 8.229693 23 C 7.090984 9.290970 5.075291 2.592341 8.059478 24 C 6.293090 8.437324 4.238786 3.509740 7.255594 25 C 5.477088 7.647987 2.858153 4.832671 6.575264 26 C 3.964596 4.233879 4.395560 11.256474 4.548136 27 C 4.295356 4.257524 5.159176 11.407788 4.599884 28 C 5.361599 4.785071 6.514159 12.717360 5.413808 29 C 6.062394 5.263838 7.187357 13.814390 6.108345 30 C 5.833154 5.240346 6.663797 13.698331 6.068701 31 C 4.854150 4.745718 5.331745 12.485016 5.339382 32 H 2.100447 2.150474 6.321498 9.521496 1.081604 33 H 3.231117 2.150031 6.100517 12.171405 3.146382 34 H 3.231081 4.974749 1.877825 8.086147 4.341695 35 H 5.084065 6.088949 3.317827 10.925482 6.120038 36 H 6.847957 8.886496 3.348829 7.721691 8.157823 37 H 6.807973 9.029117 4.065815 5.637415 8.021842 38 H 7.978792 10.218837 5.828282 3.489238 9.021142 39 H 6.566668 8.585494 4.881129 3.491243 7.400234 40 H 5.096616 7.144455 2.510958 5.648938 6.162027 41 H 4.079346 4.321763 4.904914 10.593082 4.390229 42 H 7.000151 5.970314 8.263759 14.812614 6.916935 43 H 6.638038 5.933169 7.425972 14.616240 6.853820 44 H 3.261434 3.969503 4.054153 10.892016 4.124919 45 H 2.523500 4.200100 2.743278 9.134703 3.759597 46 H 5.587955 6.846472 2.960313 9.582374 6.570372 47 H 6.615422 7.835772 3.473628 10.542390 7.682449 48 H 6.030460 6.810518 4.158385 11.272836 6.881273 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322330 1.554270 0.000000 14 C 4.742305 2.545382 1.562944 0.000000 15 C 5.809990 3.913925 2.553332 1.532989 0.000000 16 C 5.412310 2.952896 2.505850 1.501839 2.481117 17 C 7.160572 4.732119 4.781809 3.914735 4.692334 18 C 6.613926 4.330562 4.227252 3.662229 4.346126 19 C 10.268386 8.882168 8.852264 8.889934 9.229550 20 C 7.312347 5.297719 5.226338 4.916487 5.464772 21 C 8.287118 6.321807 6.462888 6.129977 6.764713 22 C 9.156669 7.397763 7.523713 7.324273 7.872979 23 C 9.157497 7.596265 7.556290 7.515290 7.904207 24 C 8.284921 6.770627 6.533817 6.570065 6.832358 25 C 7.320008 5.580413 5.284981 5.210179 5.524707 26 C 3.187383 2.502703 1.520221 2.534736 3.001850 27 C 3.552203 3.558093 2.529178 3.631823 3.688559 28 C 4.182575 4.691000 3.804190 4.784417 4.698665 29 C 4.496919 5.048156 4.346782 5.135731 5.139431 30 C 4.208236 4.366491 3.844374 4.425786 4.667757 31 C 3.559316 3.092205 2.557134 3.118704 3.626213 32 H 3.130730 4.452780 5.157878 6.593405 7.550281 33 H 1.080671 2.848673 3.522493 4.802866 5.820016 34 H 4.350555 2.660070 1.921381 2.476195 3.053752 35 H 4.867978 2.746270 2.170259 1.093125 2.158437 36 H 8.079467 5.685600 5.840674 4.953334 5.698090 37 H 8.528303 6.466993 6.754148 6.299312 7.053272 38 H 9.988709 8.252673 8.483779 8.258407 8.858905 39 H 8.540087 7.240166 6.881364 7.045734 7.166051 40 H 6.785434 5.114505 4.578909 4.582297 4.737139 41 H 3.852722 3.801184 2.722403 3.875234 3.838488 42 H 5.321147 6.093249 5.431090 6.189591 6.110969 43 H 4.874667 5.049284 4.694472 5.099540 5.381278 44 H 2.731133 1.090579 2.193338 2.813761 4.227908 45 H 3.310542 1.091154 2.181830 2.751611 4.186709 46 H 5.982817 4.209785 2.771395 2.166148 1.092356 47 H 6.773219 4.712258 3.507699 2.172657 1.092990 48 H 5.769076 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726759 6.610506 5.693208 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717023 3.032361 2.500799 3.716956 1.403091 22 C 5.971953 4.410327 3.771841 2.451294 2.424070 23 C 6.314642 5.205894 4.264120 1.429097 2.797385 24 C 5.531962 4.942777 3.759973 2.451512 2.424577 25 C 4.148294 3.760362 2.481851 3.717580 1.402858 26 C 3.850555 6.217561 5.716518 10.204965 6.706515 27 C 4.869220 7.215423 6.517951 10.423904 7.311296 28 C 6.129574 8.516500 7.877234 11.756448 8.695980 29 C 6.577047 8.976825 8.524917 12.813367 9.496715 30 C 5.864421 8.200838 7.933889 12.644182 9.045526 31 C 4.513501 6.829047 6.574372 11.408201 7.713344 32 H 6.750058 7.912174 7.014547 8.774477 7.084387 33 H 5.677945 7.566285 7.154226 11.183159 8.003302 34 H 2.417687 4.136969 3.113555 7.022925 3.710323 35 H 2.120965 4.271892 4.332029 9.781653 5.694080 36 H 3.491737 1.081029 2.215282 6.611523 2.942012 37 H 4.824544 2.747029 2.727877 4.584581 2.163028 38 H 6.862701 5.078097 4.648515 2.672579 3.409082 39 H 6.175029 5.882365 4.631274 2.673417 3.409659 40 H 3.766223 4.026589 2.681058 4.593854 2.152746 41 H 4.889910 7.112161 6.239027 9.652593 6.843392 42 H 7.644919 10.048370 9.604958 13.828773 10.569449 43 H 6.509399 8.763863 8.638426 13.543822 9.826003 44 H 3.362199 5.082814 4.954860 9.800181 6.064198 45 H 2.556706 3.870153 3.483922 8.044570 4.413741 46 H 2.756317 4.798895 4.170233 8.520052 5.051941 47 H 2.703360 4.533268 4.421753 9.433932 5.597705 48 H 3.435155 5.727171 5.397663 10.191045 6.503887 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969152 9.001220 8.951525 7.851798 6.651548 27 C 8.629604 9.523784 9.272721 8.061637 6.992785 28 C 10.015909 10.908218 10.631953 9.400218 8.358322 29 C 10.781490 11.774913 11.625488 10.447679 9.322454 30 C 10.267556 11.364203 11.378698 10.293591 9.075433 31 C 8.911687 10.034867 10.111947 9.078047 7.825067 32 H 7.842196 8.271977 7.994990 7.245927 6.760541 33 H 9.008499 9.964308 10.021269 9.128852 8.081734 34 H 5.033279 5.923294 5.770248 4.663004 3.473479 35 H 6.797723 8.063970 8.383912 7.524646 6.151376 36 H 2.939970 4.261395 5.278708 5.289919 4.290125 37 H 1.085477 2.135634 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177839 8.955716 8.572892 7.310706 6.345528 42 H 11.860134 12.841144 12.662311 11.464747 10.363013 43 H 11.002512 12.152027 12.249441 11.209510 9.957823 44 H 7.009878 8.164858 8.485276 7.726492 6.497966 45 H 5.332718 6.430693 6.739306 6.041314 4.860160 46 H 6.416353 7.395328 7.257593 6.091060 4.863701 47 H 6.811922 7.961159 8.093214 7.110841 5.799080 48 H 7.819024 8.911515 8.890401 7.765946 6.489651 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385569 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397609 1.386460 32 H 5.515612 5.422726 6.202865 6.990197 7.063006 33 H 3.023731 3.494074 3.862121 3.852080 3.419335 34 H 3.192817 3.612050 4.998761 5.878702 5.632393 35 H 2.761173 4.047403 5.008478 5.061349 4.101096 36 H 7.271920 8.291045 9.587810 10.018604 9.198269 37 H 8.272860 9.075262 10.448495 11.099872 10.461002 38 H 9.976829 10.542785 11.928146 12.766044 12.311023 39 H 8.078092 8.101649 9.384529 10.524601 10.513276 40 H 5.842148 6.070907 7.414433 8.425295 8.267167 41 H 2.147055 1.082977 2.149561 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165481 43 H 3.413150 3.873638 3.383782 2.165571 1.084923 44 H 2.736704 3.973921 4.903732 4.955804 4.027118 45 H 3.453104 4.465721 5.684372 6.108044 5.412631 46 H 3.330242 3.685950 4.787259 5.492684 5.259206 47 H 4.009709 4.749333 5.680507 6.003717 5.435130 48 H 2.665278 3.207400 3.967517 4.284902 3.887959 31 32 33 34 35 31 C 0.000000 32 H 6.375230 0.000000 33 H 2.970127 4.162347 0.000000 34 H 4.428717 4.969347 4.922925 0.000000 35 H 2.821322 7.100269 4.720832 3.481763 0.000000 36 H 7.828068 8.716047 8.491619 5.176629 5.218848 37 H 9.081424 8.303446 9.184961 5.562273 6.814878 38 H 10.966988 9.020376 10.801520 6.945607 8.936787 39 H 9.376395 7.299005 9.407830 4.962550 8.061061 40 H 7.074970 6.414991 7.504494 2.705008 5.604114 41 H 3.371173 5.063800 4.074899 3.175284 4.530893 42 H 3.392059 7.749117 4.614300 6.934013 6.070662 43 H 2.137670 7.868364 3.948383 6.553170 4.571860 44 H 2.794449 5.162731 2.689594 3.640506 2.568625 45 H 4.095209 4.609901 3.795321 2.551382 3.053840 46 H 4.260972 7.304636 6.152204 2.619824 3.063714 47 H 4.434540 8.526436 6.747275 3.867974 2.518159 48 H 3.081182 7.766462 5.620235 3.720721 2.482529 36 37 38 39 40 36 H 0.000000 37 H 2.324920 0.000000 38 H 4.727208 2.463012 0.000000 39 H 6.303773 4.963535 4.307103 0.000000 40 H 4.756835 4.301846 4.962571 2.478178 0.000000 41 H 8.187377 8.734857 9.995744 7.248832 5.381702 42 H 11.086740 12.184406 13.836722 11.499530 9.446277 43 H 9.712739 11.112647 13.068069 11.481068 9.189775 44 H 5.969012 7.012590 8.966093 8.252745 6.073868 45 H 4.769176 5.426210 7.243001 6.626375 4.572889 46 H 5.815102 6.862364 8.426548 6.310656 3.969477 47 H 5.433224 7.012657 8.901400 7.516300 5.117800 48 H 6.732361 8.112307 9.908607 8.019887 5.635976 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523747 0.000000 44 H 4.461825 5.952276 4.506306 0.000000 45 H 4.540450 7.163628 6.065940 1.773424 0.000000 46 H 3.524176 6.456837 6.094362 4.759447 4.398747 47 H 4.917285 6.927224 6.016202 4.914890 4.843462 48 H 3.562536 5.190026 4.588573 4.421627 4.744384 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592619616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048645466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000040 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2143 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2665 48. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000143 -0.000003092 -0.000002013 2 9 -0.000000566 -0.000001408 -0.000001124 3 9 0.000002249 0.000002870 0.000001325 4 8 0.000000548 0.000000996 -0.000000122 5 7 -0.000001850 0.000000716 0.000000512 6 7 -0.000002264 0.000001725 0.000001863 7 7 -0.000002877 0.000002301 0.000002018 8 7 0.000000223 -0.000000781 -0.000000691 9 7 -0.000000049 0.000001830 0.000001060 10 6 -0.000002704 0.000001942 0.000001980 11 6 -0.000002518 0.000001413 0.000001656 12 6 -0.000001540 -0.000000780 0.000000061 13 6 0.000000224 0.000000063 -0.000000109 14 6 0.000000699 -0.000001572 -0.000000799 15 6 0.000002421 -0.000000960 -0.000001079 16 6 0.000000546 -0.000001682 -0.000001305 17 6 -0.000000578 -0.000002630 -0.000001690 18 6 0.000000078 -0.000001551 -0.000000998 19 6 0.000000110 0.000001115 0.000000797 20 6 0.000000037 -0.000000838 -0.000000342 21 6 -0.000000769 -0.000001209 -0.000000758 22 6 -0.000000424 -0.000000703 -0.000000305 23 6 -0.000000237 0.000000661 0.000000374 24 6 0.000000739 0.000000949 0.000000545 25 6 0.000000785 0.000000250 0.000000092 26 6 0.000000685 0.000000148 0.000000230 27 6 0.000001316 0.000001406 0.000000575 28 6 0.000001356 0.000001778 0.000001037 29 6 0.000001256 0.000001069 0.000000404 30 6 0.000000604 -0.000000065 -0.000000234 31 6 0.000000102 -0.000000363 -0.000000287 32 1 -0.000003028 0.000003094 0.000002633 33 1 -0.000002291 0.000000792 0.000001055 34 1 0.000000392 0.000000460 0.000000316 35 1 0.000000394 -0.000001991 -0.000001308 36 1 -0.000000673 -0.000003349 -0.000001951 37 1 -0.000001389 -0.000002043 -0.000001051 38 1 -0.000001316 -0.000000909 -0.000000328 39 1 0.000001314 0.000001810 0.000000917 40 1 0.000001289 0.000000631 0.000000101 41 1 0.000001519 0.000001953 0.000000972 42 1 0.000001426 0.000001386 0.000000627 43 1 0.000000208 -0.000000647 -0.000000481 44 1 -0.000001760 -0.000000992 -0.000000263 45 1 -0.000001682 -0.000000576 0.000000036 46 1 0.000002726 -0.000000382 -0.000000878 47 1 0.000002753 -0.000001949 -0.000001890 48 1 0.000002661 -0.000000883 -0.000001182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003349 RMS 0.000001392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000784 RMS 0.000000121 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 34 DE= -2.96D-11 DEPred=-2.72D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00242 0.00315 0.00339 0.00455 0.00809 Eigenvalues --- 0.00873 0.01022 0.01382 0.01531 0.01652 Eigenvalues --- 0.01805 0.01891 0.02044 0.02064 0.02124 Eigenvalues --- 0.02133 0.02156 0.02170 0.02179 0.02182 Eigenvalues --- 0.02196 0.02203 0.02208 0.02217 0.02227 Eigenvalues --- 0.02232 0.02244 0.02245 0.02286 0.02438 Eigenvalues --- 0.02479 0.02557 0.02999 0.03289 0.04578 Eigenvalues --- 0.04796 0.04866 0.05158 0.05485 0.05541 Eigenvalues --- 0.05640 0.06001 0.06343 0.06696 0.06833 Eigenvalues --- 0.07531 0.08452 0.08477 0.09446 0.12452 Eigenvalues --- 0.14790 0.15592 0.15731 0.15897 0.15995 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16021 0.16047 0.16153 0.16733 0.18617 Eigenvalues --- 0.19223 0.19764 0.20817 0.22051 0.22158 Eigenvalues --- 0.22632 0.22944 0.23360 0.23581 0.23938 Eigenvalues --- 0.24242 0.24691 0.24848 0.24970 0.25024 Eigenvalues --- 0.25130 0.25287 0.25833 0.25867 0.26686 Eigenvalues --- 0.28089 0.29280 0.30116 0.30211 0.30443 Eigenvalues --- 0.31476 0.33296 0.34432 0.34474 0.34531 Eigenvalues --- 0.34646 0.34726 0.34876 0.34977 0.35296 Eigenvalues --- 0.35360 0.35387 0.35425 0.35430 0.35472 Eigenvalues --- 0.35725 0.35901 0.35937 0.36524 0.36892 Eigenvalues --- 0.40575 0.41224 0.41718 0.41964 0.42307 Eigenvalues --- 0.43030 0.43783 0.45363 0.45928 0.46257 Eigenvalues --- 0.46484 0.46865 0.46963 0.47075 0.47379 Eigenvalues --- 0.47748 0.47850 0.49015 0.50993 0.52307 Eigenvalues --- 0.52404 0.53831 0.54194 0.55876 0.59393 Eigenvalues --- 0.64116 0.67524 1.26757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.86319971D-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= 2.42100446D-03 Quartic linear search produced a step of -0.24400. Iteration 1 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 -0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 -0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 -0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 -0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 -0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 -0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 -0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 -0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 0.00000 2.04217 R18 2.93715 0.00000 -0.00000 -0.00000 -0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 -0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 -0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 -0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 -0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 -0.00000 0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 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0.00000 0.00000 2.09247 A58 2.09388 -0.00000 -0.00000 0.00000 -0.00000 2.09388 A59 2.09683 0.00000 0.00000 -0.00000 0.00000 2.09683 A60 2.08858 -0.00000 -0.00000 0.00000 -0.00000 2.08858 A61 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 -0.00000 0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 -0.00000 0.00000 2.09376 A66 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 -0.00000 -0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 -0.00000 -0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 -0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 0.00000 2.07087 A73 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 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3.13781 D100 0.00480 0.00000 -0.00000 0.00000 0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03180 D103 0.00085 0.00000 -0.00000 0.00000 0.00000 0.00086 D104 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 -0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 -0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 -0.00000 -0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 -0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 -0.00000 0.00000 0.00000 3.13095 D122 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 0.00000 -0.00000 0.00000 0.00000 -0.00971 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 0.000033 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.274636D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995852 7.981722 6.703364 2 9 0 -2.019126 10.795491 2.824707 3 9 0 2.458094 9.483306 0.049513 4 8 0 1.048854 8.394397 4.501519 5 7 0 1.084617 11.154921 5.098726 6 7 0 2.103591 10.869111 5.935425 7 7 0 2.711679 12.476408 4.463117 8 7 0 -0.528920 7.361622 6.475423 9 7 0 3.815444 4.270380 11.915544 10 6 0 3.051758 11.688470 5.515781 11 6 0 1.465409 12.105450 4.226604 12 6 0 -0.144990 10.402899 5.142847 13 6 0 -0.085091 9.167216 4.201967 14 6 0 -1.387793 8.320208 4.370315 15 6 0 -1.375325 7.097891 3.445199 16 6 0 -1.519085 7.872607 5.797877 17 6 0 -2.201537 7.295840 8.059982 18 6 0 -0.887851 7.036262 7.763464 19 6 0 3.017128 4.742040 11.213144 20 6 0 0.112479 6.452954 8.663844 21 6 0 -0.089574 6.420051 10.051921 22 6 0 0.857712 5.856818 10.892154 23 6 0 2.035661 5.320775 10.350529 24 6 0 2.253418 5.355825 8.965941 25 6 0 1.296635 5.918331 8.134729 26 6 0 0.059692 9.645615 2.766263 27 6 0 1.200288 9.326761 2.029622 28 6 0 1.345762 9.805278 0.735356 29 6 0 0.387835 10.604190 0.126925 30 6 0 -0.755483 10.928778 0.851342 31 6 0 -0.898600 10.448959 2.144230 32 1 0 4.022044 11.722433 5.992497 33 1 0 0.811036 12.491619 3.458151 34 1 0 0.855565 7.946886 5.349862 35 1 0 -2.243425 8.954082 4.123293 36 1 0 -2.739604 7.103062 8.977558 37 1 0 -0.985888 6.854353 10.483503 38 1 0 0.697883 5.836625 11.965251 39 1 0 3.166233 4.940441 8.551273 40 1 0 1.456582 5.940893 7.062128 41 1 0 1.970587 8.710528 2.476541 42 1 0 0.536242 10.961481 -0.886382 43 1 0 -1.537085 11.549964 0.426744 44 1 0 -0.973290 11.057958 4.870491 45 1 0 -0.280348 10.077087 6.175389 46 1 0 -0.495823 6.482840 3.648743 47 1 0 -2.271341 6.491215 3.599235 48 1 0 -1.345550 7.410970 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890325 0.000000 3 F 8.733499 5.428538 0.000000 4 O 4.623642 4.241398 4.795001 0.000000 5 N 5.412419 3.864398 5.493204 2.824611 0.000000 6 N 5.910251 5.165151 6.057234 3.048404 1.349096 7 N 7.602422 5.281135 5.338808 4.407866 2.190356 8 N 2.553866 5.228757 7.397034 2.729889 4.346023 9 N 9.345300 12.619929 13.031489 8.923525 10.065949 10 C 7.191934 5.809746 5.924126 3.986386 2.080445 11 C 6.560665 3.977850 5.030820 3.744465 1.345030 12 C 4.052743 3.006708 5.793423 2.422942 1.442018 13 C 4.016829 2.878996 4.879608 1.404568 2.474543 14 C 2.853690 2.985718 5.900252 2.441304 3.831317 15 C 3.744716 3.804173 5.649424 2.945061 5.024436 16 C 1.735699 4.199171 7.173284 2.923546 4.247548 17 C 1.715163 6.299916 9.521805 4.943129 5.870294 18 C 2.541923 6.308955 8.757192 4.029348 5.287231 19 C 8.184717 11.505391 12.141614 7.890484 9.068945 20 C 3.980243 7.582671 9.428237 4.687318 5.980269 21 C 4.700861 8.666041 10.766722 6.000085 6.952112 22 C 6.075454 9.886880 11.544501 6.878667 7.853992 23 C 6.760072 10.151444 11.118275 6.680708 7.907160 24 C 6.290423 9.249831 9.827547 5.533078 7.067600 25 C 4.973111 7.935824 8.912281 4.403693 6.056743 26 C 5.254108 2.376367 3.627589 2.356926 2.961226 27 C 6.423440 3.626839 2.351045 2.646225 3.574206 28 C 7.602111 4.082693 1.345856 4.032707 4.574793 29 C 7.847052 3.620508 2.355493 4.945423 5.050506 30 C 6.924635 2.347068 3.613778 4.796094 4.634370 31 C 5.592086 1.355991 4.072803 3.683832 3.627751 32 H 7.984304 6.884029 6.540542 4.705178 3.122399 33 H 6.735204 3.359750 4.835448 4.234667 2.133798 34 H 4.082474 4.770200 5.746510 0.978423 3.225991 35 H 2.858041 2.264381 6.243400 3.360864 4.107436 36 H 2.451461 7.211844 10.601491 6.004572 6.788782 37 H 4.427230 8.675098 11.297812 6.503541 7.195672 38 H 6.777357 10.748118 12.584968 7.897636 8.693848 39 H 7.115858 9.693458 9.665351 5.728316 7.407629 40 H 4.910993 7.321434 7.920131 3.569683 5.583851 41 H 6.562218 4.515097 2.593321 2.247235 3.692676 42 H 8.885882 4.508840 2.598926 5.990173 6.013290 43 H 7.365889 2.559652 4.513849 5.766149 5.371852 44 H 4.112591 2.312552 6.123378 3.364486 2.072794 45 H 3.470342 3.842723 6.736319 2.720306 2.045497 46 H 4.222262 4.647413 5.539213 2.601404 5.140873 47 H 3.518827 4.380674 6.627269 3.931909 5.938104 48 H 4.645725 3.477140 4.927384 3.335235 5.216813 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418619 6.380587 0.000000 9 N 9.068380 11.139833 7.617362 0.000000 10 C 1.321541 1.358160 5.697700 9.826915 0.000000 11 C 2.203607 1.321642 5.615910 11.226344 2.086229 12 C 2.429331 3.594722 3.342533 9.958025 3.465684 13 C 3.269809 4.340608 2.936964 9.934408 4.233515 14 C 4.597416 5.838517 2.467393 10.020243 5.689191 15 C 5.703173 6.831413 3.157247 10.328875 6.705206 16 C 4.703375 6.393429 1.304070 8.880264 5.960956 17 C 5.984658 7.994712 2.304951 7.760337 7.305154 18 C 5.194342 7.310547 1.376133 6.856447 6.497357 19 C 8.138174 10.270181 6.471683 1.163244 8.984100 20 C 5.559788 7.789990 2.454844 5.389724 6.779402 21 C 6.445902 8.704092 3.724368 4.831495 7.628944 22 C 7.158523 9.412156 4.867720 3.508887 8.229666 23 C 7.090965 9.290948 5.075291 2.592341 8.059454 24 C 6.293075 8.437306 4.238787 3.509740 7.255574 25 C 5.477074 7.647971 2.858153 4.832671 6.575245 26 C 3.964600 4.233880 4.395560 11.256472 4.548138 27 C 4.295357 4.257520 5.159174 11.407781 4.599881 28 C 5.361601 4.785068 6.514158 12.717352 5.413806 29 C 6.062398 5.263840 7.187358 13.814384 6.108347 30 C 5.833161 5.240352 6.663800 13.698329 6.068707 31 C 4.854157 4.745725 5.331748 12.485016 5.339388 32 H 2.100447 2.150474 6.321485 9.521464 1.081604 33 H 3.231117 2.150031 6.100514 12.171390 3.146382 34 H 3.231076 4.974741 1.877824 8.086147 4.341686 35 H 5.084064 6.088951 3.317827 10.925482 6.120038 36 H 6.847936 8.886479 3.348829 7.721691 8.157802 37 H 6.807950 9.029095 4.065815 5.637415 8.021817 38 H 7.978767 10.218811 5.828282 3.489238 9.021113 39 H 6.566658 8.585478 4.881130 3.491243 7.400217 40 H 5.096607 7.144444 2.510958 5.648938 6.162014 41 H 4.079344 4.321754 4.904909 10.593073 4.390222 42 H 7.000155 5.970316 8.263760 14.812607 6.916937 43 H 6.638046 5.933178 7.425976 14.616239 6.853828 44 H 3.261433 3.969503 4.054155 10.892014 4.124919 45 H 2.523500 4.200100 2.743276 9.134701 3.759597 46 H 5.587955 6.846469 2.960316 9.582380 6.570369 47 H 6.615420 7.835772 3.473628 10.542393 7.682447 48 H 6.030465 6.810522 4.158387 11.272841 6.881276 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322330 1.554270 0.000000 14 C 4.742306 2.545381 1.562945 0.000000 15 C 5.809992 3.913925 2.553332 1.532988 0.000000 16 C 5.412307 2.952894 2.505850 1.501839 2.481118 17 C 7.160561 4.732111 4.781807 3.914735 4.692337 18 C 6.613916 4.330557 4.227251 3.662229 4.346129 19 C 10.268369 8.882164 8.852263 8.889935 9.229553 20 C 7.312335 5.297714 5.226338 4.916488 5.464775 21 C 8.287102 6.321800 6.462886 6.129977 6.764717 22 C 9.156651 7.397756 7.523711 7.324273 7.872983 23 C 9.157482 7.596260 7.556290 7.515291 7.904211 24 C 8.284909 6.770625 6.533818 6.570066 6.832362 25 C 7.319998 5.580411 5.284982 5.210180 5.524710 26 C 3.187386 2.502704 1.520221 2.534738 3.001853 27 C 3.552201 3.558091 2.529177 3.631825 3.688564 28 C 4.182574 4.690999 3.804189 4.784421 4.698671 29 C 4.496922 5.048157 4.346782 5.135736 5.139437 30 C 4.208243 4.366494 3.844375 4.425791 4.667762 31 C 3.559323 3.092208 2.557136 3.118708 3.626216 32 H 3.130730 4.452780 5.157877 6.593402 7.550279 33 H 1.080671 2.848673 3.522493 4.802869 5.820020 34 H 4.350549 2.660068 1.921380 2.476194 3.053752 35 H 4.867982 2.746269 2.170259 1.093125 2.158437 36 H 8.079454 5.685592 5.840671 4.953335 5.698094 37 H 8.528287 6.466985 6.754145 6.299312 7.053275 38 H 9.988689 8.252665 8.483776 8.258406 8.858908 39 H 8.540078 7.240166 6.881366 7.045735 7.166054 40 H 6.785428 5.114505 4.578912 4.582299 4.737142 41 H 3.852717 3.801180 2.722401 3.875235 3.838492 42 H 5.321150 6.093250 5.431090 6.189596 6.110975 43 H 4.874676 5.049289 4.694474 5.099545 5.381281 44 H 2.731132 1.090579 2.193338 2.813763 4.227910 45 H 3.310542 1.091154 2.181831 2.751608 4.186707 46 H 5.982817 4.209785 2.771395 2.166148 1.092356 47 H 6.773222 4.712258 3.507700 2.172657 1.092990 48 H 5.769081 4.233849 2.815376 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227434 1.371522 0.000000 19 C 7.726759 6.610506 5.693208 0.000000 20 C 3.590430 2.535700 1.466831 4.226481 0.000000 21 C 4.717023 3.032361 2.500799 3.716956 1.403091 22 C 5.971954 4.410328 3.771841 2.451294 2.424070 23 C 6.314642 5.205894 4.264120 1.429097 2.797385 24 C 5.531962 4.942777 3.759973 2.451512 2.424577 25 C 4.148295 3.760362 2.481852 3.717580 1.402858 26 C 3.850556 6.217560 5.716518 10.204963 6.706514 27 C 4.869220 7.215420 6.517948 10.423898 7.311292 28 C 6.129575 8.516499 7.877232 11.756441 8.695975 29 C 6.577050 8.976827 8.524917 12.813362 9.496714 30 C 5.864426 8.200842 7.933892 12.644180 9.045527 31 C 4.513505 6.829050 6.574375 11.408202 7.713346 32 H 6.750049 7.912154 7.014528 8.774446 7.084363 33 H 5.677945 7.566278 7.154220 11.183145 8.003293 34 H 2.417685 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271890 4.332028 9.781653 5.694079 36 H 3.491738 1.081029 2.215282 6.611523 2.942012 37 H 4.824545 2.747029 2.727877 4.584581 2.163028 38 H 6.862701 5.078097 4.648515 2.672579 3.409082 39 H 6.175029 5.882365 4.631274 2.673416 3.409659 40 H 3.766223 4.026590 2.681058 4.593854 2.152746 41 H 4.889907 7.112156 6.239021 9.652584 6.843385 42 H 7.644922 10.048372 9.604958 13.828767 10.569447 43 H 6.509405 8.763869 8.638430 13.543823 9.826006 44 H 3.362202 5.082812 4.954860 9.800180 6.064197 45 H 2.556701 3.870142 3.483915 8.044568 4.413736 46 H 2.756319 4.798901 4.170239 8.520058 5.051947 47 H 2.703361 4.533272 4.421755 9.433935 5.597707 48 H 3.435156 5.727174 5.397665 10.191049 6.503890 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793124 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969150 9.001218 8.951524 7.851798 6.651548 27 C 8.629599 9.523777 9.272715 8.061633 6.992782 28 C 10.015904 10.908212 10.631946 9.400213 8.358318 29 C 10.781488 11.774909 11.625484 10.447676 9.322452 30 C 10.267557 11.364203 11.378697 10.293591 9.075434 31 C 8.911689 10.034868 10.111948 9.078049 7.825070 32 H 7.842167 8.271945 7.994960 7.245903 6.760519 33 H 9.008487 9.964294 10.021256 9.128843 8.081726 34 H 5.033277 5.923293 5.770248 4.663006 3.473480 35 H 6.797722 8.063969 8.383912 7.524646 6.151377 36 H 2.939969 4.261395 5.278707 5.289919 4.290125 37 H 1.085477 2.135634 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177831 8.955707 8.572884 7.310700 6.345523 42 H 11.860131 12.841139 12.662306 11.464744 10.363011 43 H 11.002515 12.152028 12.249442 11.209512 9.957826 44 H 7.009875 8.164855 8.485274 7.726492 6.497967 45 H 5.332712 6.430687 6.739303 6.041314 4.860159 46 H 6.416359 7.395334 7.257599 6.091066 4.863707 47 H 6.811925 7.961162 8.093217 7.110843 5.799082 48 H 7.819027 8.911519 8.890406 7.765951 6.489656 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444984 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515614 5.422723 6.202863 6.990199 7.063012 33 H 3.023734 3.494072 3.862120 3.852084 3.419343 34 H 3.192816 3.612046 4.998757 5.878699 5.632392 35 H 2.761177 4.047408 5.008484 5.061357 4.101105 36 H 7.271919 8.291043 9.587809 10.018606 9.198273 37 H 8.272858 9.075256 10.448489 11.099869 10.461002 38 H 9.976826 10.542778 11.928138 12.766039 12.311022 39 H 8.078093 8.101646 9.384525 10.524599 10.513276 40 H 5.842149 6.070905 7.414431 8.425295 8.267169 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736703 3.973918 4.903729 4.955803 4.027120 45 H 3.453105 4.465720 5.684371 6.108045 5.412634 46 H 3.330242 3.685950 4.787259 5.492684 5.259206 47 H 4.009713 4.749338 5.680515 6.003726 5.435137 48 H 2.665283 3.207409 3.967528 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375236 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428717 4.969338 4.922920 0.000000 35 H 2.821329 7.100268 4.720838 3.481761 0.000000 36 H 7.828070 8.716023 8.491610 5.176626 5.218847 37 H 9.081425 8.303417 9.184948 5.562271 6.814877 38 H 10.966988 9.020342 10.801504 6.945605 8.936786 39 H 9.376398 7.298984 9.407823 4.962553 8.061062 40 H 7.074974 6.414975 7.504491 2.705011 5.604115 41 H 3.371173 5.063793 4.074895 3.175278 4.530895 42 H 3.392059 7.749119 4.614304 6.934009 6.070671 43 H 2.137670 7.868372 3.948394 6.553170 4.571870 44 H 2.794451 5.162731 2.689592 3.640505 2.568627 45 H 4.095212 4.609902 3.795321 2.551382 3.053836 46 H 4.260972 7.304632 6.152205 2.619826 3.063714 47 H 4.434546 8.526432 6.747281 3.867973 2.518160 48 H 3.081184 7.766465 5.620242 3.720723 2.482529 36 37 38 39 40 36 H 0.000000 37 H 2.324919 0.000000 38 H 4.727207 2.463013 0.000000 39 H 6.303773 4.963535 4.307103 0.000000 40 H 4.756835 4.301846 4.962571 2.478178 0.000000 41 H 8.187372 8.734848 9.995734 7.248827 5.381698 42 H 11.086743 12.184403 13.836717 11.499527 9.446276 43 H 9.712745 11.112650 13.068070 11.481070 9.189779 44 H 5.969009 7.012586 8.966089 8.252746 6.073870 45 H 4.769163 5.426201 7.242994 6.626378 4.572891 46 H 5.815109 6.862371 8.426555 6.310661 3.969482 47 H 5.433229 7.012660 8.901404 7.516301 5.117800 48 H 6.732364 8.112309 9.908611 8.019892 5.635981 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506310 0.000000 45 H 4.540448 7.163629 6.065944 1.773424 0.000000 46 H 3.524177 6.456837 6.094362 4.759448 4.398747 47 H 4.917290 6.927234 6.016210 4.914893 4.843460 48 H 3.562545 5.190035 4.588575 4.421628 4.744383 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328332 0.0737831 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595243749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051269756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000010 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3112 1498. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000127 -0.000003050 -0.000002071 2 9 -0.000000649 -0.000001464 -0.000000681 3 9 0.000002139 0.000002865 0.000001405 4 8 0.000000593 0.000000756 0.000000373 5 7 -0.000002075 0.000000843 0.000000812 6 7 -0.000002154 0.000001279 0.000001456 7 7 -0.000002948 0.000002323 0.000002189 8 7 0.000000226 -0.000000706 -0.000000895 9 7 -0.000000024 0.000001786 0.000001084 10 6 -0.000002692 0.000002343 0.000002058 11 6 -0.000002322 0.000001177 0.000001291 12 6 -0.000001632 -0.000000483 0.000000121 13 6 0.000000165 -0.000000029 -0.000000120 14 6 0.000000713 -0.000001318 -0.000000792 15 6 0.000002397 -0.000000968 -0.000001167 16 6 0.000000499 -0.000001661 -0.000001156 17 6 -0.000000533 -0.000002758 -0.000001644 18 6 0.000000122 -0.000001497 -0.000000953 19 6 0.000000261 0.000001071 0.000000941 20 6 -0.000000020 -0.000000849 -0.000000498 21 6 -0.000000717 -0.000001128 -0.000000617 22 6 -0.000000751 -0.000000624 -0.000000202 23 6 -0.000000178 0.000000624 0.000000291 24 6 0.000000775 0.000001009 0.000000365 25 6 0.000000723 0.000000176 0.000000007 26 6 0.000000450 0.000000220 0.000000257 27 6 0.000001356 0.000001468 0.000000460 28 6 0.000001395 0.000001882 0.000000762 29 6 0.000001275 0.000000990 0.000000510 30 6 0.000000668 -0.000000042 -0.000000326 31 6 0.000000414 -0.000000542 -0.000000491 32 1 -0.000003051 0.000003074 0.000002671 33 1 -0.000002268 0.000000750 0.000001049 34 1 0.000000614 0.000000378 0.000000281 35 1 0.000000350 -0.000001994 -0.000001402 36 1 -0.000000754 -0.000003372 -0.000001943 37 1 -0.000001390 -0.000002076 -0.000001048 38 1 -0.000001333 -0.000000937 -0.000000306 39 1 0.000001371 0.000001823 0.000000899 40 1 0.000001328 0.000000682 0.000000121 41 1 0.000001502 0.000001969 0.000000960 42 1 0.000001422 0.000001372 0.000000643 43 1 0.000000192 -0.000000646 -0.000000442 44 1 -0.000001884 -0.000001023 -0.000000271 45 1 -0.000001682 -0.000000553 -0.000000056 46 1 0.000002750 -0.000000384 -0.000000854 47 1 0.000002799 -0.000001884 -0.000001886 48 1 0.000002686 -0.000000874 -0.000001186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003372 RMS 0.000001390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000057 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 35 DE= -2.09D-11 DEPred=-9.27D-12 R= 2.26D+00 Trust test= 2.26D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00251 0.00306 0.00325 0.00426 0.00820 Eigenvalues --- 0.00865 0.01022 0.01382 0.01535 0.01651 Eigenvalues --- 0.01804 0.01892 0.02043 0.02064 0.02124 Eigenvalues --- 0.02134 0.02155 0.02171 0.02178 0.02182 Eigenvalues --- 0.02197 0.02203 0.02207 0.02217 0.02226 Eigenvalues --- 0.02232 0.02243 0.02245 0.02286 0.02442 Eigenvalues --- 0.02479 0.02556 0.03006 0.03272 0.04579 Eigenvalues --- 0.04796 0.04862 0.05157 0.05487 0.05543 Eigenvalues --- 0.05641 0.05998 0.06365 0.06691 0.06829 Eigenvalues --- 0.07618 0.08453 0.08462 0.09457 0.12479 Eigenvalues --- 0.14896 0.15631 0.15754 0.15901 0.15995 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16009 Eigenvalues --- 0.16023 0.16057 0.16156 0.16773 0.18631 Eigenvalues --- 0.19220 0.19788 0.20687 0.22051 0.22195 Eigenvalues --- 0.22638 0.22944 0.23362 0.23580 0.23948 Eigenvalues --- 0.24264 0.24689 0.24849 0.24974 0.25025 Eigenvalues --- 0.25131 0.25283 0.25833 0.25867 0.26746 Eigenvalues --- 0.28069 0.29294 0.30069 0.30215 0.30431 Eigenvalues --- 0.31514 0.33306 0.34429 0.34475 0.34538 Eigenvalues --- 0.34649 0.34727 0.34876 0.34977 0.35298 Eigenvalues --- 0.35360 0.35387 0.35425 0.35435 0.35473 Eigenvalues --- 0.35722 0.35900 0.35936 0.36529 0.36892 Eigenvalues --- 0.40651 0.41323 0.41761 0.42047 0.42312 Eigenvalues --- 0.43069 0.43834 0.45363 0.45914 0.46205 Eigenvalues --- 0.46508 0.46888 0.46975 0.47067 0.47385 Eigenvalues --- 0.47748 0.47852 0.49021 0.51051 0.52280 Eigenvalues --- 0.52490 0.53828 0.54224 0.55869 0.59411 Eigenvalues --- 0.64291 0.67533 1.26814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.25717712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50966777D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 -0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91712 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92929 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14632 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10946 0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 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0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000157 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.603151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981724 6.703366 2 9 0 -2.019122 10.795485 2.824708 3 9 0 2.458108 9.483314 0.049524 4 8 0 1.048860 8.394397 4.501526 5 7 0 1.084610 11.154935 5.098716 6 7 0 2.103603 10.869129 5.935394 7 7 0 2.711641 12.476455 4.463096 8 7 0 -0.528918 7.361619 6.475426 9 7 0 3.815429 4.270349 11.915544 10 6 0 3.051750 11.688508 5.515743 11 6 0 1.465373 12.105481 4.226599 12 6 0 -0.144988 10.402898 5.142851 13 6 0 -0.085085 9.167215 4.201972 14 6 0 -1.387787 8.320206 4.370318 15 6 0 -1.375313 7.097888 3.445204 16 6 0 -1.519082 7.872606 5.797880 17 6 0 -2.201536 7.295839 8.059984 18 6 0 -0.887851 7.036259 7.763466 19 6 0 3.017116 4.742014 11.213145 20 6 0 0.112477 6.452947 8.663847 21 6 0 -0.089560 6.420078 10.051926 22 6 0 0.857724 5.856839 10.892159 23 6 0 2.035652 5.320756 10.350530 24 6 0 2.253394 5.355773 8.965938 25 6 0 1.296614 5.918285 8.134726 26 6 0 0.059700 9.645613 2.766269 27 6 0 1.200299 9.326764 2.029630 28 6 0 1.345773 9.805282 0.735364 29 6 0 0.387845 10.604191 0.126931 30 6 0 -0.755475 10.928775 0.851345 31 6 0 -0.898594 10.448955 2.144233 32 1 0 4.022045 11.722480 5.992443 33 1 0 0.810981 12.491648 3.458162 34 1 0 0.855570 7.946884 5.349868 35 1 0 -2.243420 8.954077 4.123291 36 1 0 -2.739603 7.103058 8.977559 37 1 0 -0.985857 6.854413 10.483510 38 1 0 0.697908 5.836673 11.965258 39 1 0 3.166193 4.940358 8.551268 40 1 0 1.456547 5.940823 7.062123 41 1 0 1.970598 8.710534 2.476551 42 1 0 0.536253 10.961482 -0.886376 43 1 0 -1.537079 11.549958 0.426746 44 1 0 -0.973298 11.057948 4.870502 45 1 0 -0.280332 10.077087 6.175395 46 1 0 -0.495812 6.482837 3.648754 47 1 0 -2.271329 6.491211 3.599234 48 1 0 -1.345529 7.410965 2.398312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890320 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241398 4.795002 0.000000 5 N 5.412422 3.864385 5.493192 2.824622 0.000000 6 N 5.910270 5.165138 6.057196 3.048403 1.349096 7 N 7.602424 5.281107 5.338801 4.407893 2.190356 8 N 2.553866 5.228755 7.397035 2.729889 4.346038 9 N 9.345299 12.619932 13.031491 8.923527 10.065985 10 C 7.191950 5.809725 5.924090 3.986399 2.080445 11 C 6.560658 3.977825 5.030829 3.744491 1.345030 12 C 4.052740 3.006708 5.793421 2.422942 1.442018 13 C 4.016828 2.878996 4.879608 1.404568 2.474544 14 C 2.853690 2.985716 5.900253 2.441304 3.831318 15 C 3.744719 3.804172 5.649426 2.945058 5.024436 16 C 1.735699 4.199168 7.173285 2.923546 4.247555 17 C 1.715163 6.299913 9.521806 4.943129 5.870305 18 C 2.541923 6.308953 8.757193 4.029347 5.287247 19 C 8.184716 11.505393 12.141616 7.890485 9.068979 20 C 3.980243 7.582670 9.428238 4.687318 5.980292 21 C 4.700862 8.666030 10.766711 6.000072 6.952110 22 C 6.075454 9.886871 11.544492 6.878657 7.853998 23 C 6.760070 10.151445 11.118277 6.680708 7.907191 24 C 6.290421 9.249841 9.827561 5.533092 7.067655 25 C 4.973108 7.935835 8.912295 4.403709 6.056799 26 C 5.254107 2.376366 3.627589 2.356926 2.961217 27 C 6.423440 3.626839 2.351045 2.646226 3.574197 28 C 7.602111 4.082693 1.345856 4.032708 4.574780 29 C 7.847051 3.620509 2.355492 4.945423 5.050490 30 C 6.924632 2.347069 3.613778 4.796094 4.634352 31 C 5.592083 1.355991 4.072802 3.683832 3.627737 32 H 7.984328 6.884007 6.540493 4.705188 3.122399 33 H 6.735185 3.359720 4.835485 4.234698 2.133798 34 H 4.082474 4.770200 5.746511 0.978423 3.226008 35 H 2.858042 2.264378 6.243399 3.360864 4.107434 36 H 2.451463 7.211843 10.601492 6.004571 6.788795 37 H 4.427232 8.675075 11.297791 6.503518 7.195646 38 H 6.777358 10.748103 12.584952 7.897620 8.693840 39 H 7.115855 9.693476 9.665376 5.728341 7.407703 40 H 4.910989 7.321455 7.920159 3.569718 5.583930 41 H 6.562219 4.515097 2.593321 2.247236 3.692672 42 H 8.885881 4.508840 2.598926 5.990174 6.013272 43 H 7.365885 2.559652 4.513849 5.766150 5.371834 44 H 4.112573 2.312555 6.123386 3.364487 2.072794 45 H 3.470350 3.842732 6.736313 2.720301 2.045497 46 H 4.222262 4.647414 5.539221 2.601402 5.140878 47 H 3.518834 4.380670 6.627269 3.931908 5.938105 48 H 4.645730 3.477142 4.927382 3.335228 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418646 6.380614 0.000000 9 N 9.068432 11.139906 7.617362 0.000000 10 C 1.321541 1.358160 5.697732 9.826991 0.000000 11 C 2.203607 1.321642 5.615927 11.226394 2.086229 12 C 2.429332 3.594723 3.342534 9.958034 3.465685 13 C 3.269804 4.340614 2.936964 9.934410 4.233515 14 C 4.597421 5.838521 2.467392 10.020241 5.689196 15 C 5.703171 6.831419 3.157243 10.328865 6.705208 16 C 4.703393 6.393441 1.304070 8.880264 5.960975 17 C 5.984690 7.994729 2.304952 7.760335 7.305185 18 C 5.194376 7.310576 1.376132 6.856446 6.497395 19 C 8.138225 10.270251 6.471683 1.163244 8.984173 20 C 5.559829 7.790032 2.454844 5.389724 6.779453 21 C 6.445918 8.704105 3.724364 4.831495 7.628967 22 C 7.158547 9.412182 4.867718 3.508887 8.229700 23 C 7.091015 9.291010 5.075291 2.592341 8.059522 24 C 6.293150 8.437399 4.238789 3.509740 7.255671 25 C 5.477149 7.648057 2.858157 4.832671 6.575337 26 C 3.964579 4.233873 4.395560 11.256474 4.548120 27 C 4.295327 4.257518 5.159174 11.407784 4.599857 28 C 5.361565 4.785054 6.514158 12.717354 5.413771 29 C 6.062363 5.263813 7.187357 13.814386 6.108308 30 C 5.833133 5.240320 6.663798 13.698332 6.068671 31 C 4.854135 4.745701 5.331747 12.485019 5.339362 32 H 2.100447 2.150474 6.321522 9.521558 1.081604 33 H 3.231117 2.150031 6.100525 12.171433 3.146382 34 H 3.231091 4.974774 1.877824 8.086148 4.341713 35 H 5.084068 6.088944 3.317827 10.925482 6.120037 36 H 6.847971 8.886497 3.348829 7.721687 8.157837 37 H 6.807942 9.029077 4.065807 5.637416 8.021811 38 H 7.978776 10.218819 5.828278 3.489238 9.021131 39 H 6.566752 8.585600 4.881134 3.491243 7.400341 40 H 5.096705 7.144557 2.510966 5.648939 6.162131 41 H 4.079316 4.321767 4.904911 10.593075 4.390206 42 H 7.000118 5.970285 8.263759 14.812610 6.916893 43 H 6.638019 5.933139 7.425974 14.616242 6.853790 44 H 3.261436 3.969499 4.054146 10.892017 4.124919 45 H 2.523505 4.200100 2.743279 9.134702 3.759600 46 H 5.587955 6.846486 2.960308 9.582365 6.570378 47 H 6.615425 7.835777 3.473627 10.542384 7.682453 48 H 6.030453 6.810518 4.158382 11.272829 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322338 1.554270 0.000000 14 C 4.742307 2.545381 1.562945 0.000000 15 C 5.809996 3.913924 2.553331 1.532988 0.000000 16 C 5.412312 2.952893 2.505850 1.501838 2.481117 17 C 7.160567 4.732111 4.781806 3.914735 4.692337 18 C 6.613932 4.330557 4.227250 3.662228 4.346126 19 C 10.268416 8.882172 8.852265 8.889933 9.229544 20 C 7.312361 5.297718 5.226338 4.916486 5.464769 21 C 8.287101 6.321783 6.462874 6.129971 6.764715 22 C 9.156662 7.397745 7.523701 7.324268 7.872979 23 C 9.157523 7.596267 7.556291 7.515289 7.904202 24 C 8.284979 6.770650 6.533831 6.570067 6.832348 25 C 7.320064 5.580438 5.284997 5.210183 5.524697 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552210 3.558090 2.529177 3.631826 3.688565 28 C 4.182575 4.690997 3.804189 4.784421 4.698672 29 C 4.496911 5.048156 4.346783 5.135736 5.139437 30 C 4.208223 4.366494 3.844375 4.425790 4.667761 31 C 3.559306 3.092208 2.557135 3.118707 3.626215 32 H 3.130729 4.452781 5.157875 6.593408 7.550281 33 H 1.080671 2.848672 3.522505 4.802868 5.820026 34 H 4.350577 2.660071 1.921381 2.476194 3.053748 35 H 4.867972 2.746271 2.170260 1.093125 2.158437 36 H 8.079460 5.685592 5.840671 4.953335 5.698094 37 H 8.528257 6.466950 6.754122 6.299303 7.053277 38 H 9.988683 8.252643 8.483761 8.258400 8.858907 39 H 8.540172 7.240205 6.881388 7.045739 7.166038 40 H 6.785520 5.114551 4.578941 4.582304 4.737123 41 H 3.852737 3.801179 2.722402 3.875237 3.838494 42 H 5.321137 6.093249 5.431090 6.189596 6.110976 43 H 4.874649 5.049289 4.694474 5.099544 5.381281 44 H 2.731126 1.090579 2.193337 2.813755 4.227904 45 H 3.310539 1.091154 2.181831 2.751616 4.186712 46 H 5.982832 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233847 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942773 3.759972 2.451512 2.424577 25 C 4.148297 3.760358 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204965 6.706514 27 C 4.869221 7.215421 6.517949 10.423900 7.311293 28 C 6.129575 8.516499 7.877232 11.756443 8.695976 29 C 6.577050 8.976826 8.524916 12.813364 9.496714 30 C 5.864424 8.200841 7.933891 12.644182 9.045527 31 C 4.513503 6.829048 6.574373 11.408204 7.713345 32 H 6.750072 7.912195 7.014575 8.774538 7.084426 33 H 5.677942 7.566271 7.154226 11.183185 8.003310 34 H 2.417686 4.136966 3.113553 7.022926 3.710322 35 H 2.120965 4.271892 4.332028 9.781653 5.694080 36 H 3.491738 1.081030 2.215281 6.611520 2.942010 37 H 4.824539 2.747037 2.727877 4.584582 2.163028 38 H 6.862698 5.078101 4.648515 2.672579 3.409082 39 H 6.175032 5.882360 4.631274 2.673416 3.409659 40 H 3.766227 4.026583 2.681057 4.593855 2.152746 41 H 4.889910 7.112158 6.239022 9.652586 6.843386 42 H 7.644922 10.048372 9.604958 13.828769 10.569447 43 H 6.509403 8.763866 8.638428 13.543825 9.826005 44 H 3.362189 5.082797 4.954849 9.800181 6.064190 45 H 2.556708 3.870148 3.483918 8.044569 4.413738 46 H 2.756316 4.798897 4.170231 8.520043 5.051936 47 H 2.703363 4.533275 4.421755 9.433927 5.597705 48 H 3.435156 5.727175 5.397662 10.191038 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969138 9.001208 8.951525 7.851811 6.651562 27 C 8.629588 9.523768 9.272717 8.061647 6.992797 28 C 10.015892 10.908202 10.631947 9.400226 8.358332 29 C 10.781476 11.774900 11.625485 10.447689 9.322465 30 C 10.267545 11.364193 11.378698 10.293603 9.075446 31 C 8.911677 10.034858 10.111949 9.078061 7.825082 32 H 7.842203 8.271994 7.995045 7.246017 6.760624 33 H 9.008477 9.964296 10.021290 9.128903 8.081782 34 H 5.033265 5.923283 5.770248 4.663018 3.473495 35 H 6.797718 8.063966 8.383912 7.524650 6.151381 36 H 2.939976 4.261398 5.278704 5.289911 4.290117 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177820 8.955698 8.572886 7.310714 6.345538 42 H 11.860119 12.841129 12.662307 11.464756 10.363024 43 H 11.002503 12.152019 12.249443 11.209524 9.957837 44 H 7.009849 8.164835 8.485273 7.726509 6.497984 45 H 5.332692 6.430671 6.739304 6.041334 4.860183 46 H 6.416353 7.395326 7.257585 6.091047 4.863687 47 H 6.811931 7.961165 8.093210 7.110826 5.799065 48 H 7.819023 8.911513 8.890395 7.765937 6.489643 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827128 2.431494 1.387830 0.000000 30 C 2.444984 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422692 6.202818 6.990150 7.062970 33 H 3.023748 3.494104 3.862149 3.852095 3.419335 34 H 3.192816 3.612047 4.998758 5.878700 5.632393 35 H 2.761176 4.047407 5.008483 5.061356 4.101102 36 H 7.271919 8.291044 9.587809 10.018606 9.198273 37 H 8.272835 9.075234 10.448467 11.099847 10.460980 38 H 9.976810 10.542762 11.928122 12.766023 12.311007 39 H 8.078115 8.101670 9.384549 10.524622 10.513298 40 H 5.842176 6.070934 7.414458 8.425319 8.267192 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911576 3.408277 2.149922 1.084653 2.165480 43 H 3.413150 3.873637 3.383781 2.165571 1.084923 44 H 2.736709 3.973925 4.903737 4.955812 4.027128 45 H 3.453105 4.465716 5.684367 6.108045 5.412637 46 H 3.330245 3.685957 4.787266 5.492690 5.259210 47 H 4.009711 4.749339 5.680514 6.003724 5.435134 48 H 2.665280 3.207406 3.967526 4.284910 3.887963 31 32 33 34 35 31 C 0.000000 32 H 6.375207 0.000000 33 H 2.970127 4.162347 0.000000 34 H 4.428718 4.969365 4.922949 0.000000 35 H 2.821327 7.100269 4.720823 3.481762 0.000000 36 H 7.828070 8.716069 8.491602 5.176626 5.218849 37 H 9.081403 8.303423 9.184910 5.562250 6.814869 38 H 10.966972 9.020373 10.801489 6.945591 8.936781 39 H 9.376418 7.299126 9.407908 4.962574 8.061068 40 H 7.074997 6.415103 7.504572 2.705046 5.604122 41 H 3.371173 5.063768 4.074935 3.175279 4.530895 42 H 3.392059 7.749065 4.614313 6.934010 6.070668 43 H 2.137670 7.868329 3.948373 6.553170 4.571866 44 H 2.794458 5.162732 2.689583 3.640504 2.568620 45 H 4.095216 4.609906 3.795316 2.551379 3.053849 46 H 4.260975 7.304640 6.152223 2.619820 3.063714 47 H 4.434542 8.526440 6.747280 3.867971 2.518159 48 H 3.081183 7.766453 5.620246 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324938 0.000000 38 H 4.727215 2.463014 0.000000 39 H 6.303762 4.963535 4.307103 0.000000 40 H 4.756823 4.301846 4.962572 2.478179 0.000000 41 H 8.187373 8.734827 9.995718 7.248852 5.381730 42 H 11.086743 12.184381 13.836701 11.499549 9.446300 43 H 9.712744 11.112628 13.068055 11.481090 9.189800 44 H 5.968995 7.012540 8.966058 8.252777 6.073905 45 H 4.769171 5.426164 7.242968 6.626409 4.572934 46 H 5.815104 6.862368 8.426549 6.310639 3.969455 47 H 5.433233 7.012675 8.901412 7.516277 5.117772 48 H 6.732365 8.112308 9.908607 8.019875 5.635963 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461825 5.952285 4.506317 0.000000 45 H 4.540441 7.163628 6.065948 1.773424 0.000000 46 H 3.524184 6.456843 6.094365 4.759444 4.398748 47 H 4.917292 6.927231 6.016205 4.914885 4.843468 48 H 3.562542 5.190034 4.588576 4.421625 4.744387 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737828 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9589547249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9045573108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000015 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 4.86D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000388 -0.000003087 -0.000001837 2 9 -0.000000261 -0.000001603 -0.000001007 3 9 0.000002281 0.000002846 0.000001326 4 8 0.000000679 0.000000728 0.000000519 5 7 -0.000002026 0.000000435 0.000000970 6 7 -0.000002423 0.000001601 0.000001344 7 7 -0.000002620 0.000002135 0.000002042 8 7 0.000000711 -0.000001126 -0.000000473 9 7 0.000000104 0.000001729 0.000001167 10 6 -0.000002799 0.000002313 0.000002151 11 6 -0.000002503 0.000001327 0.000001453 12 6 -0.000001248 -0.000000247 0.000000074 13 6 0.000000208 -0.000000102 -0.000000104 14 6 0.000000755 -0.000001172 -0.000001238 15 6 0.000002367 -0.000001167 -0.000001276 16 6 0.000000321 -0.000001701 -0.000001121 17 6 -0.000000345 -0.000002699 -0.000001701 18 6 -0.000000088 -0.000001413 -0.000001047 19 6 -0.000000136 0.000001283 0.000000668 20 6 -0.000000023 -0.000000804 -0.000000522 21 6 -0.000000796 -0.000001229 -0.000000686 22 6 -0.000000785 -0.000000583 -0.000000202 23 6 0.000000188 0.000000445 0.000000356 24 6 0.000000783 0.000000960 0.000000513 25 6 0.000000682 0.000000348 0.000000036 26 6 0.000000524 0.000000371 -0.000000146 27 6 0.000001118 0.000001376 0.000000820 28 6 0.000001763 0.000001618 0.000000891 29 6 0.000001066 0.000001176 0.000000322 30 6 0.000000307 -0.000000050 0.000000045 31 6 0.000000051 -0.000000368 -0.000000103 32 1 -0.000003045 0.000003053 0.000002674 33 1 -0.000002342 0.000000836 0.000000946 34 1 0.000000526 0.000000566 0.000000052 35 1 0.000000361 -0.000001938 -0.000001359 36 1 -0.000000729 -0.000003276 -0.000002050 37 1 -0.000001347 -0.000002118 -0.000001079 38 1 -0.000001329 -0.000000942 -0.000000304 39 1 0.000001338 0.000001861 0.000000902 40 1 0.000001319 0.000000670 0.000000150 41 1 0.000001505 0.000001990 0.000000922 42 1 0.000001493 0.000001415 0.000000486 43 1 0.000000234 -0.000000640 -0.000000481 44 1 -0.000001848 -0.000001013 -0.000000297 45 1 -0.000001791 -0.000000742 -0.000000032 46 1 0.000002771 -0.000000363 -0.000000845 47 1 0.000002756 -0.000001869 -0.000001816 48 1 0.000002663 -0.000000832 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000059 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 36 DE= -8.64D-12 DEPred=-1.60D-11 R= 5.39D-01 Trust test= 5.39D-01 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00256 0.00290 0.00325 0.00432 0.00827 Eigenvalues --- 0.00873 0.01027 0.01371 0.01537 0.01652 Eigenvalues --- 0.01805 0.01892 0.02044 0.02064 0.02124 Eigenvalues --- 0.02134 0.02155 0.02171 0.02177 0.02182 Eigenvalues --- 0.02196 0.02203 0.02207 0.02217 0.02227 Eigenvalues --- 0.02232 0.02244 0.02244 0.02286 0.02440 Eigenvalues --- 0.02479 0.02558 0.03008 0.03278 0.04574 Eigenvalues --- 0.04796 0.04857 0.05156 0.05487 0.05547 Eigenvalues --- 0.05641 0.05999 0.06361 0.06704 0.06861 Eigenvalues --- 0.07603 0.08461 0.08464 0.09430 0.12480 Eigenvalues --- 0.14917 0.15605 0.15755 0.15901 0.15995 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16022 0.16050 0.16158 0.16757 0.18645 Eigenvalues --- 0.19230 0.19776 0.20808 0.22051 0.22169 Eigenvalues --- 0.22624 0.22943 0.23366 0.23582 0.23955 Eigenvalues --- 0.24254 0.24706 0.24872 0.24972 0.25022 Eigenvalues --- 0.25128 0.25289 0.25831 0.25890 0.26694 Eigenvalues --- 0.28084 0.29320 0.30086 0.30237 0.30471 Eigenvalues --- 0.31398 0.33297 0.34430 0.34477 0.34543 Eigenvalues --- 0.34649 0.34746 0.34870 0.34971 0.35295 Eigenvalues --- 0.35361 0.35387 0.35423 0.35434 0.35473 Eigenvalues --- 0.35721 0.35906 0.35941 0.36521 0.36888 Eigenvalues --- 0.40609 0.41282 0.41750 0.42136 0.42310 Eigenvalues --- 0.43028 0.43660 0.45363 0.45930 0.46270 Eigenvalues --- 0.46505 0.46909 0.46967 0.47074 0.47398 Eigenvalues --- 0.47742 0.47854 0.49086 0.51027 0.52353 Eigenvalues --- 0.52433 0.53841 0.54246 0.55898 0.59400 Eigenvalues --- 0.64182 0.67554 1.26807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.11981352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56249866D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -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 0.000019 0.000004 NO Predicted change in Energy=-6.459414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995853 7.981717 6.703362 2 9 0 -2.019125 10.795489 2.824711 3 9 0 2.458096 9.483313 0.049514 4 8 0 1.048857 8.394396 4.501521 5 7 0 1.084616 11.154924 5.098723 6 7 0 2.103597 10.869113 5.935414 7 7 0 2.711670 12.476420 4.463111 8 7 0 -0.528919 7.361622 6.475424 9 7 0 3.815440 4.270376 11.915546 10 6 0 3.051758 11.688477 5.515768 11 6 0 1.465399 12.105460 4.226604 12 6 0 -0.144988 10.402898 5.142848 13 6 0 -0.085088 9.167215 4.201968 14 6 0 -1.387790 8.320207 4.370315 15 6 0 -1.375319 7.097890 3.445200 16 6 0 -1.519084 7.872605 5.797877 17 6 0 -2.201539 7.295833 8.059980 18 6 0 -0.887852 7.036259 7.763464 19 6 0 3.017124 4.742036 11.213146 20 6 0 0.112478 6.452952 8.663845 21 6 0 -0.089569 6.420064 10.051922 22 6 0 0.857716 5.856830 10.892157 23 6 0 2.035657 5.320772 10.350530 24 6 0 2.253409 5.355807 8.965941 25 6 0 1.296626 5.918314 8.134728 26 6 0 0.059695 9.645615 2.766265 27 6 0 1.200291 9.326763 2.029624 28 6 0 1.345764 9.805282 0.735358 29 6 0 0.387835 10.604193 0.126928 30 6 0 -0.755483 10.928779 0.851345 31 6 0 -0.898599 10.448958 2.144233 32 1 0 4.022048 11.722440 5.992478 33 1 0 0.811020 12.491631 3.458158 34 1 0 0.855567 7.946885 5.349863 35 1 0 -2.243423 8.954080 4.123290 36 1 0 -2.739607 7.103052 8.977554 37 1 0 -0.985877 6.854379 10.483505 38 1 0 0.697892 5.836649 11.965254 39 1 0 3.166218 4.940412 8.551273 40 1 0 1.456568 5.940866 7.062126 41 1 0 1.970591 8.710531 2.476542 42 1 0 0.536241 10.961486 -0.886379 43 1 0 -1.537086 11.549964 0.426748 44 1 0 -0.973291 11.057955 4.870494 45 1 0 -0.280343 10.077087 6.175390 46 1 0 -0.495819 6.482838 3.648748 47 1 0 -2.271336 6.491214 3.599232 48 1 0 -1.345538 7.410968 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890321 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623643 4.241397 4.795004 0.000000 5 N 5.412424 3.864393 5.493199 2.824613 0.000000 6 N 5.910261 5.165145 6.057221 3.048401 1.349096 7 N 7.602427 5.281127 5.338804 4.407873 2.190356 8 N 2.553866 5.228753 7.397036 2.729888 4.346026 9 N 9.345299 12.619926 13.031493 8.923525 10.065956 10 C 7.191943 5.809739 5.924113 3.986387 2.080445 11 C 6.560667 3.977843 5.030824 3.744474 1.345030 12 C 4.052746 3.006705 5.793422 2.422942 1.442018 13 C 4.016830 2.878994 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900252 2.441304 3.831317 15 C 3.744716 3.804173 5.649424 2.945059 5.024435 16 C 1.735699 4.199167 7.173285 2.923547 4.247551 17 C 1.715163 6.299913 9.521807 4.943130 5.870301 18 C 2.541923 6.308951 8.757194 4.029348 5.287237 19 C 8.184716 11.505387 12.141618 7.890483 9.068952 20 C 3.980243 7.582667 9.428240 4.687318 5.980275 21 C 4.700862 8.666032 10.766720 6.000079 6.952107 22 C 6.075454 9.886872 11.544500 6.878662 7.853990 23 C 6.760071 10.151440 11.118279 6.680707 7.907167 24 C 6.290422 9.249831 9.827556 5.533083 7.067616 25 C 4.973109 7.935825 8.912290 4.403699 6.056762 26 C 5.254108 2.376366 3.627589 2.356927 2.961222 27 C 6.423441 3.626838 2.351046 2.646227 3.574202 28 C 7.602111 4.082693 1.345856 4.032709 4.574788 29 C 7.847051 3.620509 2.355493 4.945424 5.050500 30 C 6.924632 2.347068 3.613778 4.796095 4.634363 31 C 5.592084 1.355991 4.072803 3.683832 3.627746 32 H 7.984315 6.884021 6.540524 4.705177 3.122399 33 H 6.735202 3.359743 4.835461 4.234679 2.133798 34 H 4.082475 4.770198 5.746513 0.978423 3.225995 35 H 2.858042 2.264378 6.243398 3.360864 4.107436 36 H 2.451462 7.211842 10.601493 6.004573 6.788791 37 H 4.427231 8.675083 11.297805 6.503531 7.195659 38 H 6.777358 10.748107 12.584964 7.897629 8.693840 39 H 7.115857 9.693462 9.665365 5.728325 7.407653 40 H 4.910991 7.321440 7.920146 3.569697 5.583879 41 H 6.562220 4.515097 2.593322 2.247237 3.692673 42 H 8.885880 4.508840 2.598926 5.990175 6.013284 43 H 7.365885 2.559652 4.513849 5.766150 5.371846 44 H 4.112591 2.312549 6.123378 3.364487 2.072794 45 H 3.470349 3.842722 6.736317 2.720305 2.045497 46 H 4.222259 4.647414 5.539219 2.601403 5.140874 47 H 3.518827 4.380671 6.627268 3.931909 5.938104 48 H 4.645726 3.477143 4.927381 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418625 6.380595 0.000000 9 N 9.068391 11.139850 7.617361 0.000000 10 C 1.321541 1.358160 5.697707 9.826932 0.000000 11 C 2.203607 1.321642 5.615915 11.226356 2.086229 12 C 2.429331 3.594723 3.342533 9.958025 3.465684 13 C 3.269806 4.340609 2.936963 9.934407 4.233513 14 C 4.597416 5.838518 2.467393 10.020242 5.689191 15 C 5.703170 6.831414 3.157246 10.328871 6.705204 16 C 4.703381 6.393434 1.304071 8.880263 5.960962 17 C 5.984672 7.994721 2.304952 7.760336 7.305167 18 C 5.194352 7.310557 1.376132 6.856446 6.497369 19 C 8.138185 10.270198 6.471682 1.163244 8.984117 20 C 5.559799 7.790002 2.454844 5.389724 6.779417 21 C 6.445902 8.704091 3.724366 4.831495 7.628946 22 C 7.158526 9.412159 4.867719 3.508888 8.229671 23 C 7.090977 9.290963 5.075290 2.592341 8.059470 24 C 6.293097 8.437334 4.238787 3.509740 7.255602 25 C 5.477097 7.647999 2.858154 4.832671 6.575274 26 C 3.964592 4.233878 4.395560 11.256472 4.548131 27 C 4.295346 4.257518 5.159175 11.407783 4.599871 28 C 5.361588 4.785063 6.514159 12.717354 5.413793 29 C 6.062386 5.263832 7.187357 13.814385 6.108334 30 C 5.833151 5.240343 6.663798 13.698329 6.068695 31 C 4.854149 4.745718 5.331746 12.485015 5.339379 32 H 2.100447 2.150474 6.321493 9.521485 1.081604 33 H 3.231117 2.150031 6.100518 12.171400 3.146382 34 H 3.231077 4.974750 1.877824 8.086146 4.341692 35 H 5.084066 6.088950 3.317827 10.925482 6.120038 36 H 6.847952 8.886490 3.348829 7.721689 8.157818 37 H 6.807941 9.029083 4.065811 5.637416 8.021809 38 H 7.978763 10.218807 5.828280 3.489238 9.021111 39 H 6.566686 8.585516 4.881131 3.491243 7.400255 40 H 5.096640 7.144483 2.510961 5.648938 6.162053 41 H 4.079333 4.321756 4.904912 10.593075 4.390214 42 H 7.000143 5.970307 8.263760 14.812609 6.916923 43 H 6.638036 5.933168 7.425974 14.616238 6.853816 44 H 3.261435 3.969502 4.054152 10.892013 4.124919 45 H 2.523502 4.200100 2.743276 9.134699 3.759598 46 H 5.587952 6.846474 2.960312 9.582374 6.570368 47 H 6.615420 7.835773 3.473630 10.542392 7.682447 48 H 6.030457 6.810518 4.158385 11.272835 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952895 2.505850 1.501839 2.481117 17 C 7.160566 4.732115 4.781808 3.914735 4.692335 18 C 6.613922 4.330558 4.227251 3.662228 4.346127 19 C 10.268380 8.882164 8.852262 8.889933 9.229550 20 C 7.312343 5.297715 5.226337 4.916487 5.464772 21 C 8.287098 6.321792 6.462880 6.129974 6.764716 22 C 9.156650 7.397750 7.523706 7.324271 7.872981 23 C 9.157492 7.596261 7.556289 7.515290 7.904207 24 C 8.284931 6.770633 6.533822 6.570066 6.832357 25 C 7.320021 5.580421 5.284988 5.210181 5.524705 26 C 3.187387 2.502703 1.520221 2.534738 3.001853 27 C 3.552205 3.558090 2.529177 3.631826 3.688564 28 C 4.182575 4.690998 3.804189 4.784420 4.698671 29 C 4.496920 5.048156 4.346782 5.135735 5.139437 30 C 4.208238 4.366492 3.844374 4.425789 4.667761 31 C 3.559320 3.092207 2.557135 3.118706 3.626215 32 H 3.130729 4.452780 5.157874 6.593402 7.550276 33 H 1.080671 2.848673 3.522499 4.802871 5.820025 34 H 4.350558 2.660069 1.921380 2.476194 3.053750 35 H 4.867981 2.746271 2.170260 1.093125 2.158437 36 H 8.079461 5.685596 5.840673 4.953335 5.698091 37 H 8.528271 6.466970 6.754134 6.299307 7.053275 38 H 9.988681 8.252654 8.483769 8.258403 8.858908 39 H 8.540108 7.240179 6.881374 7.045737 7.166048 40 H 6.785462 5.114523 4.578923 4.582301 4.737134 41 H 3.852724 3.801180 2.722402 3.875236 3.838493 42 H 5.321148 6.093248 5.431090 6.189595 6.110975 43 H 4.874669 5.049287 4.694473 5.099543 5.381281 44 H 2.731130 1.090579 2.193337 2.813761 4.227908 45 H 3.310541 1.091154 2.181831 2.751611 4.186708 46 H 5.982823 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610506 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410328 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451512 2.424577 25 C 4.148295 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217561 5.716518 10.204963 6.706514 27 C 4.869221 7.215422 6.517950 10.423900 7.311294 28 C 6.129575 8.516500 7.877233 11.756443 8.695977 29 C 6.577049 8.976826 8.524917 12.813363 9.496714 30 C 5.864424 8.200840 7.933890 12.644180 9.045526 31 C 4.513503 6.829048 6.574373 11.408200 7.713344 32 H 6.750055 7.912171 7.014542 8.774468 7.084381 33 H 5.677946 7.566280 7.154223 11.183155 8.003298 34 H 2.417686 4.136967 3.113554 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611522 2.942011 37 H 4.824541 2.747033 2.727877 4.584582 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175030 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026586 2.681057 4.593854 2.152746 41 H 4.889910 7.112159 6.239024 9.652587 6.843388 42 H 7.644922 10.048372 9.604958 13.828769 10.569448 43 H 6.509402 8.763866 8.638427 13.543821 9.826004 44 H 3.362199 5.082812 4.954858 9.800178 6.064195 45 H 2.556704 3.870148 3.483917 8.044566 4.413737 46 H 2.756316 4.798896 4.170233 8.520051 5.051941 47 H 2.703362 4.533272 4.421756 9.433935 5.597708 48 H 3.435155 5.727173 5.397663 10.191044 6.503887 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969144 9.001213 8.951523 7.851803 6.651554 27 C 8.629595 9.523774 9.272717 8.061640 6.992790 28 C 10.015900 10.908209 10.631948 9.400220 8.358326 29 C 10.781483 11.774905 11.625485 10.447682 9.322458 30 C 10.267550 11.364197 11.378696 10.293595 9.075439 31 C 8.911681 10.034861 10.111947 9.078052 7.825074 32 H 7.842173 8.271954 7.994981 7.245935 6.760550 33 H 9.008480 9.964291 10.021265 9.128863 8.081746 34 H 5.033272 5.923289 5.770247 4.663010 3.473486 35 H 6.797720 8.063967 8.383911 7.524648 6.151378 36 H 2.939972 4.261397 5.278706 5.289915 4.290121 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085122 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177829 8.955706 8.572887 7.310708 6.345532 42 H 11.860126 12.841135 12.662307 11.464750 10.363018 43 H 11.002507 12.152021 12.249440 11.209516 9.957829 44 H 7.009865 8.164846 8.485272 7.726498 6.497974 45 H 5.332702 6.430679 6.739302 6.041321 4.860168 46 H 6.416355 7.395330 7.257592 6.091058 4.863698 47 H 6.811929 7.961165 8.093216 7.110839 5.799077 48 H 7.819025 8.911516 8.890401 7.765944 6.489650 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385569 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515605 5.422710 6.202846 6.990182 7.062998 33 H 3.023742 3.494084 3.862132 3.852090 3.419343 34 H 3.192816 3.612048 4.998759 5.878700 5.632392 35 H 2.761176 4.047407 5.008482 5.061354 4.101101 36 H 7.271920 8.291045 9.587810 10.018606 9.198272 37 H 8.272847 9.075247 10.448480 11.099859 10.460990 38 H 9.976819 10.542772 11.928133 12.766032 12.311014 39 H 8.078102 8.101657 9.384537 10.524610 10.513285 40 H 5.842161 6.070919 7.414444 8.425306 8.267179 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873638 3.383782 2.165571 1.084923 44 H 2.736703 3.973918 4.903729 4.955803 4.027118 45 H 3.453104 4.465718 5.684369 6.108044 5.412633 46 H 3.330245 3.685955 4.787265 5.492689 5.259209 47 H 4.009711 4.749338 5.680514 6.003723 5.435134 48 H 2.665280 3.207405 3.967525 4.284909 3.887963 31 32 33 34 35 31 C 0.000000 32 H 6.375226 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428717 4.969343 4.922931 0.000000 35 H 2.821326 7.100268 4.720836 3.481761 0.000000 36 H 7.828069 8.716043 8.491612 5.176627 5.218848 37 H 9.081413 8.303412 9.184930 5.562262 6.814873 38 H 10.966979 9.020344 10.801494 6.945599 8.936783 39 H 9.376405 7.299026 9.407852 4.962561 8.061065 40 H 7.074982 6.415016 7.504521 2.705025 5.604119 41 H 3.371173 5.063781 4.074909 3.175281 4.530895 42 H 3.392059 7.749101 4.614309 6.934011 6.070667 43 H 2.137670 7.868359 3.948390 6.553169 4.571865 44 H 2.794450 5.162732 2.689588 3.640505 2.568626 45 H 4.095211 4.609904 3.795319 2.551381 3.053841 46 H 4.260975 7.304630 6.152215 2.619823 3.063714 47 H 4.434543 8.526431 6.747283 3.867973 2.518159 48 H 3.081184 7.766455 5.620246 3.720719 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324929 0.000000 38 H 4.727211 2.463013 0.000000 39 H 6.303768 4.963535 4.307103 0.000000 40 H 4.756829 4.301846 4.962571 2.478178 0.000000 41 H 8.187375 8.734841 9.995730 7.248839 5.381714 42 H 11.086743 12.184393 13.836710 11.499538 9.446288 43 H 9.712742 11.112637 13.068061 11.481077 9.189787 44 H 5.969010 7.012568 8.966076 8.252757 6.073884 45 H 4.769170 5.426184 7.242981 6.626389 4.572908 46 H 5.815103 6.862368 8.426551 6.310652 3.969470 47 H 5.433228 7.012667 8.901409 7.516294 5.117791 48 H 6.732363 8.112308 9.908609 8.019885 5.635973 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523747 0.000000 44 H 4.461821 5.952275 4.506308 0.000000 45 H 4.540447 7.163627 6.065942 1.773424 0.000000 46 H 3.524182 6.456842 6.094365 4.759448 4.398747 47 H 4.917291 6.927231 6.016206 4.914891 4.843463 48 H 3.562541 5.190033 4.588576 4.421627 4.744384 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594503920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050529791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000006 -0.000005 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000147 -0.000003104 -0.000002007 2 9 -0.000000512 -0.000001494 -0.000000919 3 9 0.000002190 0.000002873 0.000001370 4 8 0.000000608 0.000000799 0.000000243 5 7 -0.000002044 0.000001051 0.000001013 6 7 -0.000002181 0.000001215 0.000001358 7 7 -0.000003016 0.000002427 0.000002169 8 7 0.000000304 -0.000000840 -0.000000737 9 7 0.000000028 0.000001760 0.000001131 10 6 -0.000002759 0.000002267 0.000002157 11 6 -0.000002312 0.000000963 0.000001119 12 6 -0.000001528 -0.000000369 0.000000181 13 6 0.000000138 -0.000000109 -0.000000159 14 6 0.000000810 -0.000001339 -0.000000939 15 6 0.000002371 -0.000001052 -0.000001201 16 6 0.000000385 -0.000001620 -0.000001236 17 6 -0.000000424 -0.000002651 -0.000001651 18 6 0.000000008 -0.000001543 -0.000000950 19 6 0.000000035 0.000001194 0.000000752 20 6 0.000000010 -0.000000808 -0.000000483 21 6 -0.000000744 -0.000001248 -0.000000651 22 6 -0.000000649 -0.000000603 -0.000000245 23 6 -0.000000054 0.000000553 0.000000376 24 6 0.000000742 0.000000960 0.000000489 25 6 0.000000766 0.000000296 0.000000054 26 6 0.000000579 0.000000247 0.000000102 27 6 0.000001273 0.000001415 0.000000574 28 6 0.000001417 0.000001828 0.000000841 29 6 0.000001251 0.000001042 0.000000456 30 6 0.000000619 -0.000000067 -0.000000223 31 6 0.000000143 -0.000000417 -0.000000338 32 1 -0.000003032 0.000003083 0.000002679 33 1 -0.000002250 0.000000765 0.000001091 34 1 0.000000576 0.000000414 0.000000286 35 1 0.000000386 -0.000001958 -0.000001335 36 1 -0.000000737 -0.000003332 -0.000001965 37 1 -0.000001385 -0.000002070 -0.000001050 38 1 -0.000001321 -0.000000919 -0.000000326 39 1 0.000001330 0.000001818 0.000000897 40 1 0.000001308 0.000000629 0.000000122 41 1 0.000001511 0.000001968 0.000000958 42 1 0.000001441 0.000001376 0.000000623 43 1 0.000000217 -0.000000646 -0.000000478 44 1 -0.000001837 -0.000001020 -0.000000232 45 1 -0.000001719 -0.000000610 -0.000000017 46 1 0.000002751 -0.000000367 -0.000000863 47 1 0.000002783 -0.000001893 -0.000001860 48 1 0.000002670 -0.000000865 -0.000001174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001388 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 0.000000051 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 37 DE= 1.86D-11 DEPred=-6.46D-12 R=-2.89D+00 Trust test=-2.89D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00315 0.00343 0.00450 0.00816 Eigenvalues --- 0.00874 0.01022 0.01390 0.01529 0.01652 Eigenvalues --- 0.01805 0.01892 0.02044 0.02064 0.02124 Eigenvalues --- 0.02134 0.02155 0.02171 0.02179 0.02184 Eigenvalues --- 0.02196 0.02203 0.02209 0.02217 0.02227 Eigenvalues --- 0.02232 0.02244 0.02244 0.02286 0.02438 Eigenvalues --- 0.02480 0.02560 0.03026 0.03276 0.04575 Eigenvalues --- 0.04797 0.04865 0.05157 0.05483 0.05541 Eigenvalues --- 0.05641 0.06003 0.06366 0.06695 0.06838 Eigenvalues --- 0.07530 0.08456 0.08474 0.09434 0.12463 Eigenvalues --- 0.14807 0.15598 0.15740 0.15900 0.15995 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16021 0.16049 0.16154 0.16749 0.18643 Eigenvalues --- 0.19230 0.19797 0.20822 0.22051 0.22168 Eigenvalues --- 0.22633 0.22944 0.23361 0.23581 0.23941 Eigenvalues --- 0.24245 0.24699 0.24852 0.24971 0.25024 Eigenvalues --- 0.25130 0.25279 0.25834 0.25865 0.26715 Eigenvalues --- 0.28044 0.29316 0.30120 0.30231 0.30445 Eigenvalues --- 0.31421 0.33300 0.34428 0.34475 0.34537 Eigenvalues --- 0.34649 0.34732 0.34878 0.34973 0.35296 Eigenvalues --- 0.35360 0.35387 0.35426 0.35433 0.35473 Eigenvalues --- 0.35725 0.35907 0.35940 0.36520 0.36896 Eigenvalues --- 0.40580 0.41239 0.41746 0.42018 0.42308 Eigenvalues --- 0.43031 0.43771 0.45363 0.45933 0.46226 Eigenvalues --- 0.46514 0.46891 0.46972 0.47087 0.47384 Eigenvalues --- 0.47764 0.47852 0.49029 0.51032 0.52345 Eigenvalues --- 0.52475 0.53833 0.54216 0.55873 0.59391 Eigenvalues --- 0.64168 0.67545 1.26775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.92319158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45622935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93714 R19 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 -0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 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0.00000 3.14067 D85 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 -0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 0.00000 0.00000 -0.00417 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03180 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.527975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981727 6.703365 2 9 0 -2.019126 10.795477 2.824705 3 9 0 2.458115 9.483330 0.049528 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084606 11.154931 5.098719 6 7 0 2.103599 10.869121 5.935396 7 7 0 2.711636 12.476456 4.463107 8 7 0 -0.528919 7.361613 6.475422 9 7 0 3.815430 4.270352 11.915543 10 6 0 3.051745 11.688504 5.515750 11 6 0 1.465368 12.105480 4.226607 12 6 0 -0.144991 10.402893 5.142851 13 6 0 -0.085086 9.167211 4.201970 14 6 0 -1.387787 8.320200 4.370314 15 6 0 -1.375311 7.097882 3.445200 16 6 0 -1.519082 7.872601 5.797876 17 6 0 -2.201533 7.295845 8.059984 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017117 4.742017 11.213144 20 6 0 0.112478 6.452948 8.663845 21 6 0 -0.089549 6.420100 10.051926 22 6 0 0.857735 5.856862 10.892160 23 6 0 2.035653 5.320758 10.350528 24 6 0 2.253384 5.355753 8.965935 25 6 0 1.296605 5.918266 8.134723 26 6 0 0.059700 9.645613 2.766268 27 6 0 1.200302 9.326770 2.029631 28 6 0 1.345778 9.805291 0.735367 29 6 0 0.387848 10.604199 0.126934 30 6 0 -0.755475 10.928777 0.851346 31 6 0 -0.898595 10.448953 2.144233 32 1 0 4.022039 11.722474 5.992451 33 1 0 0.810977 12.491651 3.458171 34 1 0 0.855570 7.946880 5.349865 35 1 0 -2.243420 8.954070 4.123286 36 1 0 -2.739599 7.103069 8.977561 37 1 0 -0.985838 6.854451 10.483511 38 1 0 0.697927 5.836712 11.965260 39 1 0 3.166175 4.940323 8.551263 40 1 0 1.456530 5.940788 7.062118 41 1 0 1.970602 8.710541 2.476552 42 1 0 0.536257 10.961494 -0.886372 43 1 0 -1.537080 11.549958 0.426746 44 1 0 -0.973301 11.057943 4.870500 45 1 0 -0.280339 10.077081 6.175394 46 1 0 -0.495810 6.482831 3.648752 47 1 0 -2.271327 6.491205 3.599229 48 1 0 -1.345526 7.410959 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241398 4.795002 0.000000 5 N 5.412412 3.864388 5.493187 2.824621 0.000000 6 N 5.910259 5.165140 6.057189 3.048400 1.349096 7 N 7.602414 5.281113 5.338797 4.407894 2.190356 8 N 2.553866 5.228754 7.397037 2.729889 4.346036 9 N 9.345298 12.619930 13.031491 8.923526 10.065978 10 C 7.191939 5.809729 5.924084 3.986398 2.080445 11 C 6.560649 3.977830 5.030825 3.744493 1.345030 12 C 4.052731 3.006709 5.793418 2.422943 1.442018 13 C 4.016824 2.878996 4.879608 1.404568 2.474544 14 C 2.853690 2.985715 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247552 17 C 1.715163 6.299908 9.521807 4.943127 5.870293 18 C 2.541923 6.308950 8.757194 4.029346 5.287239 19 C 8.184715 11.505391 12.141616 7.890484 9.068972 20 C 3.980243 7.582668 9.428238 4.687317 5.980284 21 C 4.700863 8.666021 10.766705 6.000064 6.952087 22 C 6.075454 9.886864 11.544486 6.878650 7.853977 23 C 6.760070 10.151443 11.118277 6.680707 7.907184 24 C 6.290420 9.249845 9.827569 5.533099 7.067663 25 C 4.973107 7.935839 8.912304 4.403717 6.056808 26 C 5.254105 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620508 2.355492 4.945423 5.050488 30 C 6.924630 2.347068 3.613778 4.796094 4.634353 31 C 5.592080 1.355991 4.072803 3.683832 3.627738 32 H 7.984316 6.884011 6.540486 4.705187 3.122399 33 H 6.735176 3.359726 4.835484 4.234701 2.133798 34 H 4.082473 4.770200 5.746512 0.978423 3.226006 35 H 2.858042 2.264376 6.243401 3.360864 4.107434 36 H 2.451463 7.211837 10.601492 6.004569 6.788780 37 H 4.427233 8.675060 11.297779 6.503505 7.195612 38 H 6.777359 10.748092 12.584941 7.897610 8.693811 39 H 7.115854 9.693485 9.665390 5.728352 7.407722 40 H 4.910987 7.321465 7.920176 3.569736 5.583954 41 H 6.562220 4.515097 2.593322 2.247236 3.692667 42 H 8.885880 4.508840 2.598926 5.990174 6.013270 43 H 7.365882 2.559652 4.513849 5.766150 5.371835 44 H 4.112565 2.312556 6.123381 3.364487 2.072793 45 H 3.470338 3.842732 6.736312 2.720302 2.045498 46 H 4.222266 4.647414 5.539230 2.601402 5.140878 47 H 3.518842 4.380668 6.627277 3.931908 5.938105 48 H 4.645734 3.477142 4.927390 3.335227 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418641 6.380613 0.000000 9 N 9.068422 11.139897 7.617361 0.000000 10 C 1.321541 1.358160 5.697728 9.826980 0.000000 11 C 2.203607 1.321642 5.615926 11.226387 2.086229 12 C 2.429332 3.594723 3.342533 9.958030 3.465685 13 C 3.269802 4.340615 2.936964 9.934408 4.233514 14 C 4.597418 5.838522 2.467392 10.020241 5.689195 15 C 5.703168 6.831421 3.157242 10.328864 6.705208 16 C 4.703389 6.393439 1.304071 8.880263 5.960971 17 C 5.984676 7.994716 2.304952 7.760335 7.305171 18 C 5.194365 7.310567 1.376132 6.856445 6.497384 19 C 8.138215 10.270242 6.471682 1.163244 8.984163 20 C 5.559819 7.790023 2.454844 5.389723 6.779442 21 C 6.445891 8.704078 3.724362 4.831495 7.628938 22 C 7.158522 9.412157 4.867716 3.508887 8.229673 23 C 7.091005 9.291001 5.075290 2.592341 8.059511 24 C 6.293157 8.437408 4.238790 3.509740 7.255679 25 C 5.477157 7.648067 2.858158 4.832670 6.575347 26 C 3.964577 4.233875 4.395561 11.256473 4.548120 27 C 4.295322 4.257518 5.159176 11.407783 4.599854 28 C 5.361560 4.785053 6.514160 12.717353 5.413767 29 C 6.062360 5.263813 7.187358 13.814385 6.108306 30 C 5.833132 5.240323 6.663799 13.698330 6.068672 31 C 4.854135 4.745705 5.331747 12.485017 5.339364 32 H 2.100447 2.150474 6.321518 9.521546 1.081604 33 H 3.231117 2.150031 6.100525 12.171427 3.146382 34 H 3.231086 4.974774 1.877824 8.086146 4.341711 35 H 5.084067 6.088945 3.317827 10.925482 6.120037 36 H 6.847955 8.886481 3.348828 7.721686 8.157819 37 H 6.807903 9.029037 4.065804 5.637416 8.021770 38 H 7.978742 10.218783 5.828276 3.489238 9.021092 39 H 6.566771 8.585623 4.881136 3.491242 7.400364 40 H 5.096731 7.144585 2.510969 5.648938 6.162159 41 H 4.079308 4.321764 4.904913 10.593074 4.390200 42 H 7.000114 5.970285 8.263761 14.812609 6.916891 43 H 6.638019 5.933143 7.425975 14.616240 6.853792 44 H 3.261437 3.969497 4.054146 10.892014 4.124918 45 H 2.523506 4.200100 2.743278 9.134700 3.759600 46 H 5.587952 6.846489 2.960307 9.582364 6.570377 47 H 6.615422 7.835779 3.473627 10.542385 7.682452 48 H 6.030450 6.810522 4.158382 11.272827 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160555 4.732101 4.781802 3.914735 4.692341 18 C 6.613925 4.330551 4.227248 3.662228 4.346128 19 C 10.268409 8.882168 8.852263 8.889932 9.229544 20 C 7.312354 5.297713 5.226336 4.916486 5.464770 21 C 8.287078 6.321767 6.462865 6.129969 6.764718 22 C 9.156640 7.397730 7.523694 7.324267 7.872981 23 C 9.157516 7.596263 7.556289 7.515288 7.904202 24 C 8.284987 6.770657 6.533836 6.570069 6.832346 25 C 7.320074 5.580446 5.285004 5.210185 5.524695 26 C 3.187388 2.502703 1.520221 2.534739 3.001856 27 C 3.552210 3.558088 2.529177 3.631828 3.688570 28 C 4.182574 4.690995 3.804189 4.784424 4.698679 29 C 4.496911 5.048155 4.346782 5.135738 5.139443 30 C 4.208225 4.366493 3.844375 4.425791 4.667765 31 C 3.559310 3.092208 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157874 6.593407 7.550280 33 H 1.080671 2.848672 3.522508 4.802871 5.820031 34 H 4.350577 2.660071 1.921381 2.476194 3.053748 35 H 4.867974 2.746271 2.170260 1.093125 2.158437 36 H 8.079445 5.685581 5.840667 4.953335 5.698099 37 H 8.528222 6.466924 6.754108 6.299298 7.053281 38 H 9.988653 8.252623 8.483750 8.258397 8.858910 39 H 8.540192 7.240219 6.881398 7.045742 7.166034 40 H 6.785546 5.114571 4.578955 4.582308 4.737118 41 H 3.852735 3.801176 2.722401 3.875239 3.838499 42 H 5.321137 6.093247 5.431090 6.189598 6.110982 43 H 4.874653 5.049288 4.694474 5.099544 5.381284 44 H 2.731125 1.090579 2.193337 2.813756 4.227905 45 H 3.310539 1.091154 2.181831 2.751615 4.186711 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233848 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314641 5.205892 4.264119 1.429097 2.797384 24 C 5.531964 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716516 10.204964 6.706513 27 C 4.869222 7.215420 6.517948 10.423899 7.311293 28 C 6.129577 8.516499 7.877232 11.756442 8.695976 29 C 6.577051 8.976825 8.524916 12.813363 9.496713 30 C 5.864424 8.200838 7.933889 12.644181 9.045526 31 C 4.513503 6.829045 6.574371 11.408202 7.713344 32 H 6.750068 7.912180 7.014564 8.774525 7.084414 33 H 5.677941 7.566261 7.154219 11.183179 8.003304 34 H 2.417685 4.136964 3.113551 7.022925 3.710321 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026580 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048371 9.604957 13.828768 10.569447 43 H 6.509402 8.763863 8.638426 13.543823 9.826004 44 H 3.362188 5.082789 4.954844 9.800178 6.064187 45 H 2.556705 3.870135 3.483911 8.044566 4.413733 46 H 2.756316 4.798901 4.170232 8.520042 5.051937 47 H 2.703364 4.533283 4.421759 9.433928 5.597708 48 H 3.435156 5.727178 5.397663 10.191037 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969130 9.001201 8.951524 7.851817 6.651569 27 C 8.629580 9.523761 9.272716 8.061654 6.992804 28 C 10.015885 10.908195 10.631947 9.400233 8.358340 29 C 10.781468 11.774892 11.625485 10.447695 9.322472 30 C 10.267536 11.364186 11.378697 10.293609 9.075452 31 C 8.911668 10.034851 10.111948 9.078066 7.825088 32 H 7.842172 8.271963 7.995032 7.246025 6.760633 33 H 9.008456 9.964276 10.021284 9.128912 8.081792 34 H 5.033258 5.923277 5.770247 4.663023 3.473503 35 H 6.797716 8.063964 8.383911 7.524652 6.151383 36 H 2.939978 4.261400 5.278702 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877897 39 H 3.878333 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955692 8.572885 7.310722 6.345547 42 H 11.860112 12.841122 12.662307 11.464763 10.363032 43 H 11.002494 12.152011 12.249441 11.209529 9.957843 44 H 7.009835 8.164822 8.485270 7.726516 6.497992 45 H 5.332674 6.430657 6.739301 6.041342 4.860192 46 H 6.416356 7.395328 7.257584 6.091043 4.863684 47 H 6.811939 7.961172 8.093211 7.110823 5.799061 48 H 7.819025 8.911514 8.890394 7.765935 6.489641 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444984 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515591 5.422688 6.202814 6.990148 7.062971 33 H 3.023752 3.494105 3.862150 3.852097 3.419339 34 H 3.192817 3.612047 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272821 9.075221 10.448454 11.099833 10.460965 38 H 9.976799 10.542751 11.928111 12.766011 12.310995 39 H 8.078126 8.101682 9.384562 10.524634 10.513308 40 H 5.842191 6.070951 7.414474 8.425334 8.267205 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955808 4.027125 45 H 3.453105 4.465715 5.684366 6.108043 5.412636 46 H 3.330249 3.685964 4.787274 5.492697 5.259215 47 H 4.009713 4.749344 5.680521 6.003729 5.435137 48 H 2.665282 3.207411 3.967532 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375209 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428718 4.969362 4.922950 0.000000 35 H 2.821326 7.100269 4.720826 3.481762 0.000000 36 H 7.828066 8.716050 8.491588 5.176624 5.218849 37 H 9.081388 8.303379 9.184877 5.562239 6.814864 38 H 10.966961 9.020331 10.801461 6.945582 8.936778 39 H 9.376428 7.299151 9.407928 4.962584 8.061072 40 H 7.075009 6.415132 7.504597 2.705064 5.604126 41 H 3.371173 5.063762 4.074936 3.175280 4.530897 42 H 3.392059 7.749062 4.614315 6.934011 6.070670 43 H 2.137670 7.868331 3.948378 6.553170 4.571866 44 H 2.794456 5.162732 2.689580 3.640504 2.568621 45 H 4.095215 4.609907 3.795315 2.551380 3.053848 46 H 4.260978 7.304638 6.152229 2.619819 3.063715 47 H 4.434543 8.526438 6.747284 3.867971 2.518158 48 H 3.081186 7.766452 5.620252 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324946 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303758 4.963536 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734815 9.995708 7.248866 5.381748 42 H 11.086742 12.184367 13.836689 11.499562 9.446315 43 H 9.712740 11.112613 13.068043 11.481101 9.189812 44 H 5.968985 7.012516 8.966040 8.252791 6.073923 45 H 4.769156 5.426135 7.242947 6.626424 4.572954 46 H 5.815109 6.862373 8.426553 6.310633 3.969447 47 H 5.433242 7.012687 8.901422 7.516270 5.117761 48 H 6.732370 8.112310 9.908608 8.019872 5.635959 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952281 4.506315 0.000000 45 H 4.540440 7.163627 6.065947 1.773424 0.000000 46 H 3.524192 6.456851 6.094369 4.759445 4.398747 47 H 4.917298 6.927238 6.016207 4.914886 4.843467 48 H 3.562546 5.190041 4.588580 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593108260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049134004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000021 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1523. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2792 2673. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000320 -0.000003100 -0.000001914 2 9 -0.000000407 -0.000001533 -0.000000875 3 9 0.000002233 0.000002838 0.000001350 4 8 0.000000662 0.000000777 0.000000460 5 7 -0.000002014 0.000000426 0.000000866 6 7 -0.000002439 0.000001710 0.000001509 7 7 -0.000002597 0.000002099 0.000001937 8 7 0.000000463 -0.000000989 -0.000000739 9 7 0.000000104 0.000001720 0.000001178 10 6 -0.000002747 0.000002275 0.000002138 11 6 -0.000002581 0.000001372 0.000001567 12 6 -0.000001295 -0.000000324 -0.000000003 13 6 0.000000047 -0.000000118 -0.000000119 14 6 0.000000796 -0.000001245 -0.000001088 15 6 0.000002360 -0.000001074 -0.000001240 16 6 0.000000494 -0.000001677 -0.000001061 17 6 -0.000000378 -0.000002700 -0.000001658 18 6 -0.000000011 -0.000001413 -0.000000998 19 6 -0.000000259 0.000001370 0.000000538 20 6 -0.000000032 -0.000000814 -0.000000589 21 6 -0.000000737 -0.000001250 -0.000000574 22 6 -0.000000649 -0.000000679 -0.000000272 23 6 0.000000182 0.000000439 0.000000406 24 6 0.000000760 0.000000992 0.000000672 25 6 0.000000740 0.000000306 0.000000039 26 6 0.000000539 0.000000260 0.000000035 27 6 0.000001182 0.000001393 0.000000717 28 6 0.000001566 0.000001764 0.000000813 29 6 0.000001193 0.000001077 0.000000391 30 6 0.000000454 -0.000000044 -0.000000091 31 6 0.000000173 -0.000000438 -0.000000255 32 1 -0.000003036 0.000003058 0.000002665 33 1 -0.000002304 0.000000837 0.000000983 34 1 0.000000568 0.000000472 0.000000120 35 1 0.000000362 -0.000001973 -0.000001366 36 1 -0.000000780 -0.000003314 -0.000001998 37 1 -0.000001403 -0.000002122 -0.000001062 38 1 -0.000001363 -0.000000942 -0.000000345 39 1 0.000001322 0.000001890 0.000000882 40 1 0.000001333 0.000000698 0.000000118 41 1 0.000001508 0.000001978 0.000000933 42 1 0.000001461 0.000001394 0.000000556 43 1 0.000000219 -0.000000639 -0.000000471 44 1 -0.000001860 -0.000000994 -0.000000252 45 1 -0.000001727 -0.000000691 -0.000000088 46 1 0.000002769 -0.000000359 -0.000000847 47 1 0.000002780 -0.000001872 -0.000001831 48 1 0.000002669 -0.000000844 -0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000060 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= 7.64D-11 DEPred=-1.53D-11 R=-5.00D+00 Trust test=-5.00D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00270 0.00325 0.00425 0.00836 Eigenvalues --- 0.00873 0.01036 0.01375 0.01547 0.01654 Eigenvalues --- 0.01806 0.01892 0.02045 0.02064 0.02125 Eigenvalues --- 0.02134 0.02156 0.02171 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02210 0.02217 0.02227 Eigenvalues --- 0.02232 0.02244 0.02245 0.02286 0.02442 Eigenvalues --- 0.02479 0.02558 0.03041 0.03287 0.04573 Eigenvalues --- 0.04799 0.04857 0.05156 0.05489 0.05546 Eigenvalues --- 0.05640 0.06003 0.06349 0.06704 0.06831 Eigenvalues --- 0.07674 0.08461 0.08473 0.09434 0.12498 Eigenvalues --- 0.14966 0.15617 0.15768 0.15904 0.15995 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16022 0.16044 0.16158 0.16788 0.18644 Eigenvalues --- 0.19263 0.19803 0.20738 0.22051 0.22179 Eigenvalues --- 0.22619 0.22948 0.23369 0.23580 0.23949 Eigenvalues --- 0.24265 0.24707 0.24870 0.24974 0.25023 Eigenvalues --- 0.25128 0.25303 0.25832 0.25884 0.26746 Eigenvalues --- 0.28038 0.29328 0.30102 0.30250 0.30466 Eigenvalues --- 0.31436 0.33301 0.34431 0.34477 0.34543 Eigenvalues --- 0.34650 0.34745 0.34878 0.34976 0.35299 Eigenvalues --- 0.35361 0.35388 0.35429 0.35434 0.35472 Eigenvalues --- 0.35726 0.35911 0.35940 0.36523 0.36891 Eigenvalues --- 0.40559 0.41136 0.41781 0.42105 0.42306 Eigenvalues --- 0.43045 0.43714 0.45363 0.45965 0.46328 Eigenvalues --- 0.46566 0.46930 0.46988 0.47091 0.47394 Eigenvalues --- 0.47768 0.47853 0.49123 0.51053 0.52355 Eigenvalues --- 0.52489 0.53826 0.54231 0.55893 0.59406 Eigenvalues --- 0.64265 0.67565 1.26746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.11854080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60808074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 -0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 -0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94252 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 -0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91712 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91084 A25 1.90200 -0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91428 A29 1.89001 0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 -0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24786 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 -0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 -0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 -0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00001 -0.00001 3.14089 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10946 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 -0.00000 -0.00000 -0.83546 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00876 D9 3.06076 -0.00000 0.00000 -0.00001 -0.00001 3.06076 D10 -0.01048 0.00000 0.00000 0.00001 0.00001 -0.01047 D11 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D12 -3.05314 0.00000 0.00000 0.00001 0.00001 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09609 D14 -1.55950 -0.00000 0.00000 -0.00002 -0.00002 -1.55952 D15 2.58407 -0.00000 0.00000 -0.00002 -0.00002 2.58405 D16 0.53485 -0.00000 0.00000 -0.00002 -0.00002 0.53482 D17 1.47347 -0.00000 0.00000 -0.00002 -0.00002 1.47345 D18 -0.66615 -0.00000 0.00000 -0.00002 -0.00002 -0.66617 D19 -2.71537 -0.00000 0.00000 -0.00003 -0.00003 -2.71540 D20 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12923 D22 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00703 -0.00000 0.00000 -0.00001 -0.00001 0.00703 D25 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 -0.00000 -0.00000 -0.00869 D27 3.13420 0.00000 0.00000 0.00001 0.00001 3.13421 D28 0.01489 0.00000 0.00000 0.00000 0.00000 0.01489 D29 -3.13816 -0.00000 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0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00086 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000297 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.422904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995856 7.981712 6.703361 2 9 0 -2.019121 10.795500 2.824716 3 9 0 2.458079 9.483291 0.049503 4 8 0 1.048856 8.394400 4.501521 5 7 0 1.084625 11.154923 5.098723 6 7 0 2.103599 10.869115 5.935422 7 7 0 2.711690 12.476403 4.463107 8 7 0 -0.528919 7.361629 6.475427 9 7 0 3.815441 4.270385 11.915549 10 6 0 3.051767 11.688470 5.515774 11 6 0 1.465418 12.105451 4.226598 12 6 0 -0.144983 10.402905 5.142848 13 6 0 -0.085088 9.167220 4.201969 14 6 0 -1.387791 8.320214 4.370318 15 6 0 -1.375324 7.097897 3.445202 16 6 0 -1.519085 7.872611 5.797880 17 6 0 -2.201543 7.295826 8.059978 18 6 0 -0.887854 7.036259 7.763464 19 6 0 3.017126 4.742043 11.213148 20 6 0 0.112477 6.452953 8.663846 21 6 0 -0.089587 6.420031 10.051920 22 6 0 0.857699 5.856799 10.892154 23 6 0 2.035659 5.320777 10.350532 24 6 0 2.253427 5.355846 8.965946 25 6 0 1.296643 5.918350 8.134733 26 6 0 0.059692 9.645616 2.766264 27 6 0 1.200284 9.326756 2.029619 28 6 0 1.345753 9.805269 0.735350 29 6 0 0.387825 10.604184 0.126923 30 6 0 -0.755487 10.928779 0.851344 31 6 0 -0.898600 10.448962 2.144234 32 1 0 4.022055 11.722431 5.992489 33 1 0 0.811046 12.491617 3.458144 34 1 0 0.855567 7.946890 5.349864 35 1 0 -2.243423 8.954088 4.123295 36 1 0 -2.739613 7.103039 8.977550 37 1 0 -0.985910 6.854317 10.483501 38 1 0 0.697862 5.836591 11.965249 39 1 0 3.166250 4.940480 8.551281 40 1 0 1.456598 5.940927 7.062133 41 1 0 1.970582 8.710521 2.476536 42 1 0 0.536229 10.961472 -0.886387 43 1 0 -1.537090 11.549966 0.426749 44 1 0 -0.973284 11.057965 4.870495 45 1 0 -0.280339 10.077094 6.175390 46 1 0 -0.495823 6.482845 3.648748 47 1 0 -2.271340 6.491222 3.599238 48 1 0 -1.345546 7.410975 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890328 0.000000 3 F 8.733498 5.428538 0.000000 4 O 4.623646 4.241396 4.795004 0.000000 5 N 5.412436 3.864393 5.493210 2.824610 0.000000 6 N 5.910268 5.165146 6.057245 3.048404 1.349096 7 N 7.602439 5.281130 5.338815 4.407862 2.190356 8 N 2.553866 5.228753 7.397034 2.729889 4.346024 9 N 9.345299 12.619925 13.031496 8.923525 10.065950 10 C 7.191952 5.809742 5.924137 3.986384 2.080445 11 C 6.560681 3.977845 5.030827 3.744463 1.345030 12 C 4.052758 3.006703 5.793427 2.422941 1.442018 13 C 4.016834 2.878994 4.879609 1.404568 2.474542 14 C 2.853690 2.985717 5.900247 2.441304 3.831317 15 C 3.744710 3.804175 5.649412 2.945060 5.024434 16 C 1.735699 4.199169 7.173281 2.923548 4.247552 17 C 1.715163 6.299918 9.521806 4.943134 5.870312 18 C 2.541923 6.308954 8.757194 4.029351 5.287241 19 C 8.184716 11.505386 12.141620 7.890483 9.068946 20 C 3.980243 7.582669 9.428240 4.687320 5.980276 21 C 4.700861 8.666044 10.766732 6.000093 6.952133 22 C 6.075453 9.886882 11.544512 6.878674 7.854010 23 C 6.760072 10.151440 11.118281 6.680708 7.907163 24 C 6.290424 9.249822 9.827545 5.533072 7.067589 25 C 4.973111 7.935816 8.912278 4.403686 6.056733 26 C 5.254111 2.376366 3.627589 2.356927 2.961226 27 C 6.423441 3.626838 2.351045 2.646227 3.574209 28 C 7.602110 4.082693 1.345856 4.032709 4.574798 29 C 7.847050 3.620509 2.355493 4.945424 5.050509 30 C 6.924634 2.347068 3.613778 4.796095 4.634370 31 C 5.592088 1.355991 4.072802 3.683832 3.627749 32 H 7.984321 6.884025 6.540555 4.705177 3.122399 33 H 6.735219 3.359745 4.835450 4.234664 2.133798 34 H 4.082478 4.770198 5.746512 0.978423 3.225991 35 H 2.858044 2.264380 6.243394 3.360864 4.107437 36 H 2.451461 7.211847 10.601492 6.004577 6.788805 37 H 4.427230 8.675105 11.297827 6.503554 7.195705 38 H 6.777356 10.748122 12.584983 7.897646 8.693873 39 H 7.115859 9.693445 9.665344 5.728304 7.407606 40 H 4.910994 7.321422 7.920120 3.569666 5.583825 41 H 6.562219 4.515097 2.593322 2.247238 3.692680 42 H 8.885880 4.508840 2.598926 5.990175 6.013293 43 H 7.365888 2.559652 4.513849 5.766150 5.371852 44 H 4.112606 2.312547 6.123383 3.364487 2.072795 45 H 3.470362 3.842719 6.736322 2.720304 2.045496 46 H 4.222254 4.647415 5.539204 2.601403 5.140871 47 H 3.518816 4.380675 6.627255 3.931909 5.938103 48 H 4.645721 3.477144 4.927368 3.335232 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418621 6.380588 0.000000 9 N 9.068382 11.139834 7.617361 0.000000 10 C 1.321541 1.358160 5.697702 9.826918 0.000000 11 C 2.203607 1.321642 5.615911 11.226345 2.086229 12 C 2.429330 3.594722 3.342534 9.958024 3.465684 13 C 3.269810 4.340606 2.936963 9.934407 4.233515 14 C 4.597418 5.838516 2.467393 10.020242 5.689191 15 C 5.703173 6.831409 3.157248 10.328874 6.705204 16 C 4.703380 6.393433 1.304071 8.880263 5.960961 17 C 5.984678 7.994731 2.304952 7.760336 7.305174 18 C 5.194354 7.310557 1.376133 6.856446 6.497368 19 C 8.138177 10.270184 6.471682 1.163244 8.984103 20 C 5.559798 7.789999 2.454844 5.389724 6.779412 21 C 6.445926 8.704116 3.724369 4.831494 7.628970 22 C 7.158545 9.412178 4.867721 3.508887 8.229690 23 C 7.090971 9.290952 5.075291 2.592340 8.059459 24 C 6.293064 8.437292 4.238785 3.509739 7.255561 25 C 5.477063 7.647958 2.858151 4.832670 6.575234 26 C 3.964601 4.233878 4.395560 11.256472 4.548139 27 C 4.295363 4.257522 5.159174 11.407785 4.599887 28 C 5.361609 4.785072 6.514158 12.717356 5.413814 29 C 6.062403 5.263843 7.187356 13.814386 6.108353 30 C 5.833163 5.240353 6.663797 13.698329 6.068709 31 C 4.854156 4.745723 5.331746 12.485015 5.339388 32 H 2.100447 2.150474 6.321486 9.521466 1.081604 33 H 3.231117 2.150031 6.100515 12.171391 3.146382 34 H 3.231077 4.974739 1.877825 8.086147 4.341687 35 H 5.084067 6.088951 3.317827 10.925481 6.120040 36 H 6.847961 8.886504 3.348829 7.721691 8.157828 37 H 6.807987 9.029133 4.065817 5.637414 8.021857 38 H 7.978797 10.218843 5.828283 3.489237 9.021147 39 H 6.566632 8.585449 4.881128 3.491243 7.400188 40 H 5.096579 7.144414 2.510956 5.648937 6.161984 41 H 4.079353 4.321756 4.904910 10.593077 4.390229 42 H 7.000161 5.970321 8.263758 14.812610 6.916944 43 H 6.638046 5.933178 7.425973 14.616238 6.853829 44 H 3.261432 3.969505 4.054154 10.892012 4.124919 45 H 2.523497 4.200100 2.743276 9.134698 3.759596 46 H 5.587954 6.846463 2.960315 9.582378 6.570366 47 H 6.615421 7.835768 3.473629 10.542393 7.682446 48 H 6.030463 6.810514 4.158387 11.272839 6.881271 11 12 13 14 15 11 C 0.000000 12 C 2.516261 0.000000 13 C 3.322329 1.554271 0.000000 14 C 4.742306 2.545383 1.562944 0.000000 15 C 5.809990 3.913926 2.553332 1.532989 0.000000 16 C 5.412311 2.952898 2.505851 1.501839 2.481117 17 C 7.160579 4.732127 4.781812 3.914736 4.692331 18 C 6.613926 4.330564 4.227254 3.662229 4.346126 19 C 10.268371 8.882163 8.852262 8.889934 9.229552 20 C 7.312342 5.297719 5.226339 4.916488 5.464773 21 C 8.287123 6.321815 6.462894 6.129978 6.764713 22 C 9.156670 7.397768 7.523717 7.324274 7.872980 23 C 9.157485 7.596262 7.556290 7.515291 7.904210 24 C 8.284898 6.770617 6.533812 6.570064 6.832363 25 C 7.319988 5.580403 5.284976 5.210179 5.524711 26 C 3.187385 2.502704 1.520221 2.534736 3.001849 27 C 3.552204 3.558094 2.529177 3.631822 3.688555 28 C 4.182579 4.691002 3.804190 4.784416 4.698661 29 C 4.496926 5.048159 4.346782 5.135731 5.139428 30 C 4.208244 4.366494 3.844374 4.425787 4.667756 31 C 3.559322 3.092207 2.557135 3.118706 3.626213 32 H 3.130730 4.452779 5.157876 6.593402 7.550277 33 H 1.080671 2.848673 3.522492 4.802868 5.820017 34 H 4.350548 2.660069 1.921380 2.476194 3.053752 35 H 4.867983 2.746272 2.170259 1.093125 2.158437 36 H 8.079477 5.685610 5.840678 4.953335 5.698086 37 H 8.528320 6.467009 6.754157 6.299315 7.053270 38 H 9.988717 8.252682 8.483785 8.258408 8.858904 39 H 8.540053 7.240149 6.881355 7.045732 7.166057 40 H 6.785403 5.114486 4.578898 4.582295 4.737146 41 H 3.852720 3.801184 2.722402 3.875231 3.838483 42 H 5.321155 6.093252 5.431090 6.189591 6.110966 43 H 4.874676 5.049288 4.694473 5.099542 5.381278 44 H 2.731134 1.090579 2.193338 2.813765 4.227911 45 H 3.310542 1.091154 2.181830 2.751611 4.186709 46 H 5.982814 4.209785 2.771394 2.166148 1.092356 47 H 6.773220 4.712260 3.507699 2.172657 1.092990 48 H 5.769077 4.233849 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717024 3.032360 2.500799 3.716955 1.403091 22 C 5.971954 4.410327 3.771841 2.451293 2.424070 23 C 6.314642 5.205894 4.264120 1.429096 2.797385 24 C 5.531961 4.942778 3.759973 2.451511 2.424577 25 C 4.148294 3.760363 2.481852 3.717579 1.402858 26 C 3.850555 6.217564 5.716520 10.204963 6.706516 27 C 4.869219 7.215423 6.517950 10.423901 7.311295 28 C 6.129573 8.516500 7.877233 11.756444 8.695978 29 C 6.577047 8.976827 8.524917 12.813364 9.496715 30 C 5.864423 8.200843 7.933892 12.644180 9.045527 31 C 4.513503 6.829052 6.574375 11.408200 7.713346 32 H 6.750053 7.912175 7.014539 8.774450 7.084374 33 H 5.677948 7.566295 7.154228 11.183147 8.003299 34 H 2.417687 4.136971 3.113557 7.022925 3.710325 35 H 2.120965 4.271892 4.332029 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611523 2.942013 37 H 4.824546 2.747027 2.727878 4.584580 2.163028 38 H 6.862701 5.078095 4.648515 2.672578 3.409082 39 H 6.175028 5.882366 4.631274 2.673416 3.409659 40 H 3.766222 4.026591 2.681058 4.593853 2.152746 41 H 4.889907 7.112159 6.239024 9.652588 6.843389 42 H 7.644919 10.048372 9.604958 13.828770 10.569449 43 H 6.509402 8.763869 8.638429 13.543821 9.826005 44 H 3.362205 5.082825 4.954865 9.800177 6.064200 45 H 2.556707 3.870161 3.483924 8.044565 4.413741 46 H 2.756317 4.798892 4.170233 8.520055 5.051943 47 H 2.703359 4.533262 4.421751 9.433935 5.597705 48 H 3.435155 5.727169 5.397663 10.191047 6.503888 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793124 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969157 9.001224 8.951524 7.851793 6.651542 27 C 8.629608 9.523786 9.272719 8.061629 6.992777 28 C 10.015913 10.908221 10.631950 9.400210 8.358314 29 C 10.781495 11.774917 11.625486 10.447672 9.322447 30 C 10.267562 11.364208 11.378697 10.293586 9.075428 31 C 8.911694 10.034872 10.111948 9.078043 7.825064 32 H 7.842195 8.271971 7.994966 7.245888 6.760506 33 H 9.008506 9.964311 10.021260 9.128832 8.081716 34 H 5.033284 5.923299 5.770248 4.663000 3.473474 35 H 6.797724 8.063971 8.383912 7.524645 6.151375 36 H 2.939968 4.261394 5.278708 5.289921 4.290127 37 H 1.085477 2.135634 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177842 8.955718 8.572888 7.310697 6.345519 42 H 11.860139 12.841147 12.662309 11.464740 10.363007 43 H 11.002519 12.152032 12.249441 11.209506 9.957819 44 H 7.009887 8.164864 8.485273 7.726483 6.497958 45 H 5.332727 6.430698 6.739303 6.041303 4.860149 46 H 6.416353 7.395329 7.257596 6.091067 4.863707 47 H 6.811918 7.961157 8.093217 7.110848 5.799087 48 H 7.819024 8.911517 8.890404 7.765951 6.489656 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444984 2.789238 2.385569 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397609 1.386460 32 H 5.515614 5.422729 6.202871 6.990205 7.063014 33 H 3.023731 3.494071 3.862121 3.852084 3.419342 34 H 3.192816 3.612047 4.998759 5.878699 5.632392 35 H 2.761174 4.047404 5.008479 5.061351 4.101100 36 H 7.271924 8.291046 9.587811 10.018607 9.198275 37 H 8.272870 9.075269 10.448503 11.099881 10.461013 38 H 9.976836 10.542790 11.928151 12.766050 12.311031 39 H 8.078083 8.101636 9.384516 10.524590 10.513266 40 H 5.842136 6.070893 7.414419 8.425283 8.267157 41 H 2.147055 1.082977 2.149561 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165481 43 H 3.413150 3.873638 3.383782 2.165571 1.084923 44 H 2.736705 3.973922 4.903733 4.955806 4.027121 45 H 3.453105 4.465721 5.684373 6.108046 5.412634 46 H 3.330240 3.685944 4.787253 5.492679 5.259203 47 H 4.009708 4.749329 5.680504 6.003715 5.435130 48 H 2.665277 3.207397 3.967514 4.284899 3.887958 31 32 33 34 35 31 C 0.000000 32 H 6.375236 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969338 4.922919 0.000000 35 H 2.821326 7.100269 4.720839 3.481762 0.000000 36 H 7.828073 8.716050 8.491631 5.176632 5.218848 37 H 9.081435 8.303459 9.184979 5.562283 6.814881 38 H 10.966996 9.020379 10.801529 6.945614 8.936789 39 H 9.376387 7.298950 9.407800 4.962542 8.061059 40 H 7.074961 6.414943 7.504467 2.704994 5.604112 41 H 3.371173 5.063800 4.074895 3.175280 4.530892 42 H 3.392059 7.749127 4.614305 6.934010 6.070664 43 H 2.137670 7.868373 3.948392 6.553169 4.571864 44 H 2.794452 5.162731 2.689596 3.640505 2.568630 45 H 4.095211 4.609900 3.795322 2.551381 3.053840 46 H 4.260971 7.304628 6.152201 2.619824 3.063714 47 H 4.434542 8.526431 6.747277 3.867973 2.518159 48 H 3.081182 7.766460 5.620236 3.720721 2.482529 36 37 38 39 40 36 H 0.000000 37 H 2.324915 0.000000 38 H 4.727205 2.463012 0.000000 39 H 6.303775 4.963535 4.307103 0.000000 40 H 4.756839 4.301846 4.962571 2.478177 0.000000 41 H 8.187376 8.734863 9.995748 7.248818 5.381685 42 H 11.086744 12.184415 13.836729 11.499518 9.446265 43 H 9.712745 11.112659 13.068078 11.481060 9.189767 44 H 5.969025 7.012607 8.966103 8.252729 6.073852 45 H 4.769186 5.426227 7.243011 6.626359 4.572870 46 H 5.815098 6.862363 8.426548 6.310665 3.969486 47 H 5.433216 7.012650 8.901396 7.516310 5.117812 48 H 6.732357 8.112306 9.908607 8.019893 5.635982 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523747 0.000000 44 H 4.461825 5.952279 4.506309 0.000000 45 H 4.540450 7.163630 6.065942 1.773424 0.000000 46 H 3.524170 6.456831 6.094361 4.759449 4.398747 47 H 4.917281 6.927222 6.016203 4.914894 4.843462 48 H 3.562533 5.190023 4.588572 4.421629 4.744384 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328332 0.0737830 0.0661680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592129078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048155149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000044 -0.000014 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2773 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2257 855. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 4 cycles NFock= 4 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 -0.000000114 -0.000003095 -0.000002045 2 9 -0.000000402 -0.000001533 -0.000001006 3 9 0.000002319 0.000002858 0.000001285 4 8 0.000000653 0.000000816 0.000000094 5 7 -0.000002195 0.000001592 0.000000913 6 7 -0.000001877 0.000001131 0.000001527 7 7 -0.000003313 0.000002828 0.000002505 8 7 0.000000212 -0.000000691 -0.000000680 9 7 -0.000000081 0.000001847 0.000001031 10 6 -0.000002674 0.000001919 0.000001967 11 6 -0.000002062 0.000000555 0.000000869 12 6 -0.000001751 -0.000000803 0.000000118 13 6 0.000000299 0.000000108 -0.000000230 14 6 0.000000741 -0.000001455 -0.000000761 15 6 0.000002417 -0.000000955 -0.000001067 16 6 0.000000415 -0.000001698 -0.000001368 17 6 -0.000000537 -0.000002551 -0.000001784 18 6 0.000000076 -0.000001711 -0.000000866 19 6 0.000000416 0.000000936 0.000001069 20 6 0.000000054 -0.000000804 -0.000000346 21 6 -0.000000818 -0.000001203 -0.000000840 22 6 -0.000000567 -0.000000598 -0.000000261 23 6 -0.000000343 0.000000711 0.000000340 24 6 0.000000725 0.000000950 0.000000308 25 6 0.000000766 0.000000289 0.000000085 26 6 0.000000506 0.000000286 0.000000164 27 6 0.000001431 0.000001418 0.000000450 28 6 0.000001231 0.000001804 0.000001133 29 6 0.000001291 0.000001070 0.000000355 30 6 0.000000674 -0.000000091 -0.000000257 31 6 -0.000000043 -0.000000329 -0.000000178 32 1 -0.000003039 0.000003130 0.000002664 33 1 -0.000002255 0.000000752 0.000001115 34 1 0.000000492 0.000000398 0.000000439 35 1 0.000000365 -0.000001884 -0.000001342 36 1 -0.000000640 -0.000003333 -0.000001961 37 1 -0.000001366 -0.000002045 -0.000001052 38 1 -0.000001303 -0.000000911 -0.000000290 39 1 0.000001347 0.000001776 0.000000915 40 1 0.000001284 0.000000601 0.000000123 41 1 0.000001497 0.000001978 0.000000943 42 1 0.000001417 0.000001389 0.000000640 43 1 0.000000202 -0.000000646 -0.000000479 44 1 -0.000001856 -0.000000973 -0.000000351 45 1 -0.000001730 -0.000000602 0.000000081 46 1 0.000002723 -0.000000392 -0.000000887 47 1 0.000002750 -0.000001955 -0.000001895 48 1 0.000002663 -0.000000885 -0.000001186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000001398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000114 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 17 39 DE= -9.09D-12 DEPred=-3.42D-11 R= 2.66D-01 Trust test= 2.66D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00238 0.00316 0.00355 0.00461 0.00740 Eigenvalues --- 0.00869 0.01022 0.01421 0.01541 0.01652 Eigenvalues --- 0.01806 0.01894 0.02044 0.02064 0.02124 Eigenvalues --- 0.02135 0.02154 0.02171 0.02179 0.02191 Eigenvalues --- 0.02195 0.02204 0.02216 0.02220 0.02228 Eigenvalues --- 0.02234 0.02244 0.02247 0.02284 0.02436 Eigenvalues --- 0.02478 0.02539 0.03160 0.03288 0.04573 Eigenvalues --- 0.04789 0.04885 0.05159 0.05496 0.05544 Eigenvalues --- 0.05640 0.06007 0.06381 0.06694 0.06875 Eigenvalues --- 0.07520 0.08452 0.08479 0.09430 0.12451 Eigenvalues --- 0.14807 0.15641 0.15793 0.15903 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16019 0.16061 0.16186 0.16723 0.18625 Eigenvalues --- 0.19206 0.19964 0.20861 0.22037 0.22197 Eigenvalues --- 0.22616 0.22947 0.23373 0.23590 0.23940 Eigenvalues --- 0.24225 0.24714 0.24883 0.24971 0.25047 Eigenvalues --- 0.25137 0.25271 0.25817 0.25856 0.26651 Eigenvalues --- 0.28302 0.29323 0.30111 0.30230 0.30425 Eigenvalues --- 0.31569 0.33292 0.34427 0.34489 0.34545 Eigenvalues --- 0.34645 0.34749 0.34883 0.34972 0.35297 Eigenvalues --- 0.35360 0.35388 0.35423 0.35435 0.35478 Eigenvalues --- 0.35725 0.35910 0.35939 0.36521 0.36877 Eigenvalues --- 0.40734 0.41257 0.41758 0.42058 0.42324 Eigenvalues --- 0.43013 0.43769 0.45362 0.46112 0.46226 Eigenvalues --- 0.46476 0.46891 0.46950 0.47105 0.47379 Eigenvalues --- 0.47781 0.47871 0.49014 0.50773 0.52487 Eigenvalues --- 0.52772 0.53842 0.54172 0.55825 0.59415 Eigenvalues --- 0.64139 0.67545 1.26889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.44752961D-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= 2.37971426D-03 Quartic linear search produced a step of -0.37539. Iteration 1 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 -0.00000 0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 -0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 -0.00000 0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 -0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 -0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 -0.00000 0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 -0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 -0.00000 -0.00000 -0.00000 2.93715 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 0.00000 -0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 -0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 -0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 -0.00000 0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 0.00000 2.05125 R37 2.65119 -0.00000 -0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 0.00000 2.64948 R40 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 -0.00000 -0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 -0.00000 -0.00000 -0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 0.00000 0.00000 -0.00000 0.00000 2.11132 A5 2.25208 -0.00000 -0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 -0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 -0.00000 0.00000 -0.00000 1.78440 A8 1.96157 0.00000 -0.00000 0.00000 0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 -0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92760 A13 2.14382 -0.00000 -0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 -0.00000 0.00000 2.21173 A15 1.94252 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 -0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 -0.00000 0.00000 1.86549 A18 1.93438 -0.00000 -0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 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 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.082436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995852 7.981719 6.703362 2 9 0 -2.019125 10.795491 2.824710 3 9 0 2.458092 9.483308 0.049511 4 8 0 1.048855 8.394395 4.501519 5 7 0 1.084618 11.154919 5.098726 6 7 0 2.103593 10.869108 5.935424 7 7 0 2.711679 12.476409 4.463119 8 7 0 -0.528920 7.361622 6.475423 9 7 0 3.815443 4.270383 11.915546 10 6 0 3.051759 11.688469 5.515781 11 6 0 1.465410 12.105449 4.226604 12 6 0 -0.144989 10.402898 5.142847 13 6 0 -0.085090 9.167215 4.201966 14 6 0 -1.387792 8.320208 4.370314 15 6 0 -1.375325 7.097891 3.445198 16 6 0 -1.519085 7.872606 5.797876 17 6 0 -2.201538 7.295837 8.059980 18 6 0 -0.887851 7.036261 7.763463 19 6 0 3.017127 4.742042 11.213146 20 6 0 0.112479 6.452954 8.663844 21 6 0 -0.089574 6.420053 10.051921 22 6 0 0.857713 5.856821 10.892155 23 6 0 2.035660 5.320776 10.350530 24 6 0 2.253418 5.355824 8.965942 25 6 0 1.296634 5.918329 8.134729 26 6 0 0.059693 9.645614 2.766263 27 6 0 1.200288 9.326761 2.029621 28 6 0 1.345761 9.805279 0.735355 29 6 0 0.387833 10.604192 0.126926 30 6 0 -0.755484 10.928780 0.851343 31 6 0 -0.898600 10.448959 2.144232 32 1 0 4.022045 11.722432 5.992498 33 1 0 0.811037 12.491618 3.458151 34 1 0 0.855566 7.946886 5.349862 35 1 0 -2.243424 8.954082 4.123292 36 1 0 -2.739605 7.103058 8.977556 37 1 0 -0.985887 6.854357 10.483503 38 1 0 0.697884 5.836631 11.965251 39 1 0 3.166231 4.940439 8.551274 40 1 0 1.456581 5.940890 7.062128 41 1 0 1.970587 8.710528 2.476539 42 1 0 0.536239 10.961484 -0.886382 43 1 0 -1.537087 11.549966 0.426747 44 1 0 -0.973289 11.057957 4.870491 45 1 0 -0.280347 10.077086 6.175388 46 1 0 -0.495824 6.482839 3.648742 47 1 0 -2.271341 6.491215 3.599234 48 1 0 -1.345549 7.410970 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890323 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623643 4.241397 4.795003 0.000000 5 N 5.412421 3.864397 5.493204 2.824611 0.000000 6 N 5.910253 5.165150 6.057235 3.048403 1.349096 7 N 7.602424 5.281135 5.338810 4.407867 2.190356 8 N 2.553866 5.228754 7.397035 2.729888 4.346021 9 N 9.345300 12.619926 13.031493 8.923525 10.065947 10 C 7.191936 5.809746 5.924128 3.986386 2.080445 11 C 6.560666 3.977849 5.030820 3.744465 1.345030 12 C 4.052745 3.006706 5.793423 2.422942 1.442018 13 C 4.016830 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441305 3.831317 15 C 3.744715 3.804172 5.649424 2.945061 5.024436 16 C 1.735699 4.199169 7.173284 2.923546 4.247548 17 C 1.715163 6.299914 9.521807 4.943130 5.870295 18 C 2.541923 6.308952 8.757194 4.029348 5.287231 19 C 8.184716 11.505388 12.141618 7.890483 9.068943 20 C 3.980243 7.582668 9.428239 4.687318 5.980268 21 C 4.700861 8.666037 10.766724 6.000084 6.952109 22 C 6.075454 9.886876 11.544503 6.878666 7.853989 23 C 6.760072 10.151441 11.118279 6.680707 7.907158 24 C 6.290423 9.249829 9.827551 5.533079 7.067599 25 C 4.973111 7.935822 8.912285 4.403693 6.056744 26 C 5.254108 2.376366 3.627589 2.356927 2.961226 27 C 6.423441 3.626838 2.351045 2.646227 3.574206 28 C 7.602111 4.082693 1.345856 4.032708 4.574793 29 C 7.847051 3.620509 2.355493 4.945424 5.050506 30 C 6.924633 2.347068 3.613778 4.796095 4.634369 31 C 5.592085 1.355991 4.072803 3.683832 3.627750 32 H 7.984306 6.884029 6.540545 4.705179 3.122399 33 H 6.735205 3.359749 4.835447 4.234667 2.133798 34 H 4.082475 4.770199 5.746512 0.978423 3.225991 35 H 2.858041 2.264379 6.243399 3.360864 4.107435 36 H 2.451461 7.211842 10.601492 6.004572 6.788784 37 H 4.427230 8.675092 11.297813 6.503540 7.195669 38 H 6.777357 10.748113 12.584970 7.897635 8.693844 39 H 7.115858 9.693457 9.665356 5.728317 7.407629 40 H 4.910993 7.321434 7.920136 3.569685 5.583853 41 H 6.562219 4.515097 2.593321 2.247237 3.692676 42 H 8.885881 4.508840 2.598926 5.990174 6.013289 43 H 7.365887 2.559652 4.513849 5.766150 5.371852 44 H 4.112593 2.312549 6.123377 3.364487 2.072794 45 H 3.470344 3.842721 6.736319 2.720306 2.045497 46 H 4.222261 4.647412 5.539215 2.601405 5.140874 47 H 3.518825 4.380672 6.627269 3.931910 5.938104 48 H 4.645724 3.477140 4.927384 3.335235 5.216812 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418617 6.380587 0.000000 9 N 9.068377 11.139830 7.617362 0.000000 10 C 1.321541 1.358160 5.697699 9.826913 0.000000 11 C 2.203607 1.321642 5.615909 11.226342 2.086229 12 C 2.429331 3.594723 3.342532 9.958023 3.465684 13 C 3.269808 4.340608 2.936963 9.934407 4.233515 14 C 4.597416 5.838517 2.467393 10.020243 5.689191 15 C 5.703172 6.831414 3.157248 10.328876 6.705206 16 C 4.703375 6.393430 1.304070 8.880264 5.960957 17 C 5.984660 7.994713 2.304951 7.760336 7.305155 18 C 5.194342 7.310547 1.376133 6.856446 6.497357 19 C 8.138171 10.270179 6.471683 1.163244 8.984098 20 C 5.559787 7.789990 2.454844 5.389724 6.779401 21 C 6.445899 8.704089 3.724368 4.831495 7.628941 22 C 7.158520 9.412153 4.867720 3.508887 8.229663 23 C 7.090963 9.290946 5.075291 2.592341 8.059452 24 C 6.293075 8.437307 4.238787 3.509740 7.255574 25 C 5.477074 7.647972 2.858154 4.832670 6.575246 26 C 3.964599 4.233881 4.395560 11.256472 4.548139 27 C 4.295357 4.257522 5.159174 11.407783 4.599883 28 C 5.361601 4.785070 6.514159 12.717354 5.413807 29 C 6.062398 5.263842 7.187357 13.814385 6.108348 30 C 5.833160 5.240353 6.663799 13.698329 6.068707 31 C 4.854156 4.745726 5.331747 12.485015 5.339389 32 H 2.100447 2.150474 6.321484 9.521461 1.081604 33 H 3.231117 2.150031 6.100513 12.171388 3.146382 34 H 3.231074 4.974741 1.877824 8.086146 4.341686 35 H 5.084064 6.088951 3.317826 10.925481 6.120038 36 H 6.847938 8.886480 3.348829 7.721690 8.157804 37 H 6.807946 9.029091 4.065814 5.637415 8.021813 38 H 7.978763 10.218807 5.828282 3.489238 9.021109 39 H 6.566658 8.585480 4.881130 3.491243 7.400219 40 H 5.096609 7.144447 2.510959 5.648938 6.162017 41 H 4.079344 4.321756 4.904911 10.593075 4.390224 42 H 7.000155 5.970318 8.263760 14.812609 6.916938 43 H 6.638045 5.933179 7.425975 14.616238 6.853828 44 H 3.261433 3.969502 4.054154 10.892012 4.124919 45 H 2.523500 4.200100 2.743274 9.134699 3.759597 46 H 5.587954 6.846471 2.960317 9.582382 6.570370 47 H 6.615420 7.835773 3.473630 10.542395 7.682447 48 H 6.030464 6.810523 4.158388 11.272842 6.881276 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322330 1.554270 0.000000 14 C 4.742306 2.545381 1.562945 0.000000 15 C 5.809992 3.913925 2.553332 1.532988 0.000000 16 C 5.412307 2.952894 2.505850 1.501839 2.481117 17 C 7.160562 4.732112 4.781807 3.914735 4.692336 18 C 6.613916 4.330557 4.227251 3.662229 4.346130 19 C 10.268367 8.882162 8.852262 8.889934 9.229555 20 C 7.312334 5.297714 5.226337 4.916488 5.464776 21 C 8.287099 6.321798 6.462885 6.129976 6.764718 22 C 9.156649 7.397754 7.523709 7.324273 7.872984 23 C 9.157480 7.596259 7.556289 7.515291 7.904212 24 C 8.284909 6.770625 6.533818 6.570067 6.832363 25 C 7.319999 5.580411 5.284983 5.210181 5.524711 26 C 3.187385 2.502703 1.520221 2.534738 3.001853 27 C 3.552201 3.558091 2.529177 3.631825 3.688564 28 C 4.182573 4.690999 3.804189 4.784420 4.698671 29 C 4.496922 5.048157 4.346782 5.135735 5.139436 30 C 4.208243 4.366493 3.844374 4.425790 4.667761 31 C 3.559323 3.092207 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157877 6.593402 7.550280 33 H 1.080671 2.848673 3.522493 4.802869 5.820020 34 H 4.350548 2.660068 1.921380 2.476195 3.053754 35 H 4.867981 2.746268 2.170259 1.093125 2.158437 36 H 8.079456 5.685593 5.840672 4.953335 5.698093 37 H 8.528283 6.466982 6.754143 6.299311 7.053276 38 H 9.988686 8.252662 8.483774 8.258406 8.858909 39 H 8.540078 7.240167 6.881367 7.045736 7.166056 40 H 6.785431 5.114507 4.578913 4.582300 4.737143 41 H 3.852716 3.801181 2.722402 3.875235 3.838493 42 H 5.321150 6.093249 5.431090 6.189595 6.110975 43 H 4.874676 5.049287 4.694473 5.099544 5.381281 44 H 2.731132 1.090579 2.193338 2.813763 4.227909 45 H 3.310542 1.091154 2.181831 2.751608 4.186707 46 H 5.982817 4.209785 2.771395 2.166148 1.092356 47 H 6.773221 4.712258 3.507700 2.172657 1.092990 48 H 5.769081 4.233849 2.815376 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227434 1.371522 0.000000 19 C 7.726758 6.610506 5.693207 0.000000 20 C 3.590430 2.535700 1.466831 4.226481 0.000000 21 C 4.717023 3.032361 2.500799 3.716956 1.403091 22 C 5.971953 4.410328 3.771841 2.451294 2.424070 23 C 6.314642 5.205894 4.264120 1.429097 2.797385 24 C 5.531962 4.942777 3.759973 2.451511 2.424577 25 C 4.148295 3.760362 2.481852 3.717580 1.402858 26 C 3.850556 6.217560 5.716518 10.204963 6.706514 27 C 4.869220 7.215421 6.517949 10.423900 7.311293 28 C 6.129575 8.516499 7.877233 11.756443 8.695977 29 C 6.577050 8.976826 8.524917 12.813363 9.496714 30 C 5.864425 8.200841 7.933891 12.644180 9.045526 31 C 4.513504 6.829049 6.574374 11.408200 7.713345 32 H 6.750049 7.912156 7.014528 8.774444 7.084363 33 H 5.677945 7.566279 7.154219 11.183143 8.003292 34 H 2.417686 4.136966 3.113554 7.022925 3.710322 35 H 2.120965 4.271890 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215282 6.611522 2.942012 37 H 4.824544 2.747030 2.727877 4.584581 2.163028 38 H 6.862700 5.078097 4.648515 2.672579 3.409082 39 H 6.175030 5.882364 4.631274 2.673416 3.409659 40 H 3.766224 4.026589 2.681058 4.593854 2.152746 41 H 4.889909 7.112158 6.239023 9.652587 6.843388 42 H 7.644922 10.048372 9.604958 13.828768 10.569448 43 H 6.509404 8.763867 8.638429 13.543821 9.826005 44 H 3.362202 5.082813 4.954859 9.800178 6.064196 45 H 2.556701 3.870143 3.483915 8.044566 4.413735 46 H 2.756318 4.798900 4.170239 8.520059 5.051948 47 H 2.703361 4.533271 4.421756 9.433937 5.597709 48 H 3.435156 5.727173 5.397666 10.191050 6.503891 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793124 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969149 9.001217 8.951524 7.851799 6.651549 27 C 8.629599 9.523778 9.272717 8.061636 6.992784 28 C 10.015904 10.908212 10.631948 9.400216 8.358321 29 C 10.781487 11.774909 11.625485 10.447678 9.322454 30 C 10.267555 11.364201 11.378697 10.293592 9.075435 31 C 8.911686 10.034865 10.111947 9.078049 7.825070 32 H 7.842165 8.271942 7.994959 7.245903 6.760520 33 H 9.008484 9.964292 10.021255 9.128843 8.081727 34 H 5.033276 5.923292 5.770247 4.663006 3.473481 35 H 6.797721 8.063968 8.383911 7.524647 6.151377 36 H 2.939969 4.261395 5.278707 5.289918 4.290124 37 H 1.085477 2.135634 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413024 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177833 8.955709 8.572887 7.310703 6.345526 42 H 11.860130 12.841139 12.662307 11.464746 10.363014 43 H 11.002512 12.152026 12.249441 11.209513 9.957826 44 H 7.009873 8.164853 8.485273 7.726492 6.497967 45 H 5.332709 6.430684 6.739301 6.041314 4.860159 46 H 6.416360 7.395335 7.257600 6.091068 4.863708 47 H 6.811926 7.961164 8.093219 7.110845 5.799083 48 H 7.819028 8.911520 8.890407 7.765952 6.489657 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515615 5.422725 6.202865 6.990200 7.063013 33 H 3.023733 3.494071 3.862119 3.852083 3.419342 34 H 3.192816 3.612047 4.998759 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061356 4.101103 36 H 7.271920 8.291044 9.587809 10.018606 9.198272 37 H 8.272856 9.075255 10.448488 11.099868 10.460999 38 H 9.976825 10.542778 11.928138 12.766038 12.311020 39 H 8.078095 8.101649 9.384529 10.524602 10.513278 40 H 5.842152 6.070909 7.414435 8.425298 8.267171 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736702 3.973917 4.903728 4.955801 4.027117 45 H 3.453105 4.465720 5.684371 6.108044 5.412633 46 H 3.330242 3.685952 4.787261 5.492685 5.259206 47 H 4.009712 4.749339 5.680515 6.003725 5.435136 48 H 2.665282 3.207409 3.967527 4.284910 3.887963 31 32 33 34 35 31 C 0.000000 32 H 6.375237 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428717 4.969338 4.922920 0.000000 35 H 2.821327 7.100268 4.720837 3.481761 0.000000 36 H 7.828069 8.716025 8.491611 5.176627 5.218847 37 H 9.081422 8.303413 9.184945 5.562269 6.814875 38 H 10.966985 9.020337 10.801500 6.945604 8.936785 39 H 9.376399 7.298985 9.407823 4.962554 8.061063 40 H 7.074975 6.414979 7.504493 2.705013 5.604117 41 H 3.371173 5.063795 4.074894 3.175280 4.530895 42 H 3.392059 7.749121 4.614303 6.934011 6.070669 43 H 2.137670 7.868372 3.948393 6.553170 4.571867 44 H 2.794449 5.162731 2.689592 3.640505 2.568626 45 H 4.095211 4.609902 3.795321 2.551382 3.053835 46 H 4.260972 7.304633 6.152205 2.619827 3.063715 47 H 4.434544 8.526433 6.747280 3.867974 2.518160 48 H 3.081184 7.766465 5.620241 3.720724 2.482529 36 37 38 39 40 36 H 0.000000 37 H 2.324920 0.000000 38 H 4.727208 2.463012 0.000000 39 H 6.303772 4.963535 4.307103 0.000000 40 H 4.756834 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734849 9.995735 7.248831 5.381703 42 H 11.086743 12.184401 13.836716 11.499530 9.446280 43 H 9.712743 11.112646 13.068067 11.481071 9.189780 44 H 5.969010 7.012583 8.966086 8.252747 6.073872 45 H 4.769165 5.426197 7.242990 6.626378 4.572893 46 H 5.815107 6.862371 8.426556 6.310663 3.969483 47 H 5.433228 7.012662 8.901406 7.516303 5.117802 48 H 6.732363 8.112309 9.908611 8.019894 5.635982 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952274 4.506307 0.000000 45 H 4.540449 7.163628 6.065942 1.773424 0.000000 46 H 3.524179 6.456838 6.094362 4.759448 4.398748 47 H 4.917291 6.927233 6.016208 4.914892 4.843459 48 H 3.562545 5.190034 4.588575 4.421627 4.744383 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737831 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595729066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051755027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1095 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2255. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2587 447. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000210 -0.000003063 -0.000001922 2 9 -0.000000436 -0.000001506 -0.000000929 3 9 0.000002223 0.000002854 0.000001345 4 8 0.000000576 0.000000803 0.000000255 5 7 -0.000001975 0.000000430 0.000000875 6 7 -0.000002400 0.000001573 0.000001422 7 7 -0.000002610 0.000002177 0.000002089 8 7 0.000000479 -0.000000939 -0.000000664 9 7 -0.000000032 0.000001802 0.000001069 10 6 -0.000002751 0.000002328 0.000002037 11 6 -0.000002533 0.000001365 0.000001584 12 6 -0.000001438 -0.000000337 0.000000098 13 6 0.000000247 -0.000000081 -0.000000082 14 6 0.000000737 -0.000001371 -0.000001035 15 6 0.000002404 -0.000000973 -0.000001183 16 6 0.000000402 -0.000001635 -0.000001110 17 6 -0.000000547 -0.000002743 -0.000001682 18 6 0.000000038 -0.000001383 -0.000001067 19 6 0.000000202 0.000001094 0.000000903 20 6 -0.000000012 -0.000000861 -0.000000452 21 6 -0.000000761 -0.000001109 -0.000000657 22 6 -0.000000764 -0.000000613 -0.000000226 23 6 -0.000000060 0.000000566 0.000000321 24 6 0.000000774 0.000001006 0.000000407 25 6 0.000000695 0.000000199 -0.000000013 26 6 0.000000516 0.000000229 0.000000077 27 6 0.000001267 0.000001420 0.000000661 28 6 0.000001549 0.000001754 0.000000868 29 6 0.000001187 0.000001100 0.000000390 30 6 0.000000518 -0.000000048 -0.000000126 31 6 0.000000127 -0.000000450 -0.000000303 32 1 -0.000003051 0.000003066 0.000002650 33 1 -0.000002324 0.000000809 0.000000969 34 1 0.000000532 0.000000425 0.000000229 35 1 0.000000335 -0.000001995 -0.000001377 36 1 -0.000000731 -0.000003356 -0.000001993 37 1 -0.000001362 -0.000002093 -0.000001058 38 1 -0.000001333 -0.000000934 -0.000000283 39 1 0.000001363 0.000001825 0.000000896 40 1 0.000001323 0.000000682 0.000000131 41 1 0.000001503 0.000001972 0.000000950 42 1 0.000001452 0.000001390 0.000000575 43 1 0.000000212 -0.000000644 -0.000000472 44 1 -0.000001875 -0.000001036 -0.000000256 45 1 -0.000001687 -0.000000578 -0.000000038 46 1 0.000002767 -0.000000374 -0.000000837 47 1 0.000002781 -0.000001886 -0.000001864 48 1 0.000002682 -0.000000862 -0.000001167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003356 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000037 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= -6.41D-11 DEPred=-3.08D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00301 0.00316 0.00441 0.00787 Eigenvalues --- 0.00871 0.01009 0.01429 0.01536 0.01651 Eigenvalues --- 0.01806 0.01895 0.02045 0.02064 0.02125 Eigenvalues --- 0.02135 0.02155 0.02171 0.02178 0.02190 Eigenvalues --- 0.02196 0.02204 0.02216 0.02218 0.02228 Eigenvalues --- 0.02232 0.02244 0.02245 0.02285 0.02439 Eigenvalues --- 0.02480 0.02549 0.03121 0.03309 0.04579 Eigenvalues --- 0.04788 0.04864 0.05157 0.05485 0.05543 Eigenvalues --- 0.05640 0.06004 0.06369 0.06689 0.06871 Eigenvalues --- 0.07606 0.08454 0.08459 0.09429 0.12452 Eigenvalues --- 0.14901 0.15643 0.15791 0.15916 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16020 0.16045 0.16194 0.16750 0.18630 Eigenvalues --- 0.19213 0.19945 0.20661 0.22042 0.22218 Eigenvalues --- 0.22629 0.22951 0.23381 0.23595 0.23920 Eigenvalues --- 0.24275 0.24718 0.24905 0.24979 0.25033 Eigenvalues --- 0.25142 0.25306 0.25806 0.25847 0.26752 Eigenvalues --- 0.28034 0.29327 0.30110 0.30226 0.30454 Eigenvalues --- 0.31471 0.33294 0.34422 0.34490 0.34545 Eigenvalues --- 0.34646 0.34723 0.34889 0.34971 0.35297 Eigenvalues --- 0.35360 0.35388 0.35425 0.35438 0.35469 Eigenvalues --- 0.35726 0.35914 0.35940 0.36526 0.36861 Eigenvalues --- 0.40389 0.41187 0.41738 0.42143 0.42310 Eigenvalues --- 0.43071 0.43700 0.45365 0.46204 0.46346 Eigenvalues --- 0.46515 0.46887 0.46960 0.47097 0.47374 Eigenvalues --- 0.47779 0.47870 0.49059 0.50682 0.52478 Eigenvalues --- 0.52684 0.53798 0.54199 0.55852 0.59408 Eigenvalues --- 0.64195 0.67560 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.72566468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57204631D-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 3.28000 0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 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-0.00000 -0.00000 3.13095 D122 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-1.187641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981720 6.703363 2 9 0 -2.019126 10.795483 2.824706 3 9 0 2.458108 9.483323 0.049524 4 8 0 1.048856 8.394394 4.501522 5 7 0 1.084610 11.154927 5.098722 6 7 0 2.103597 10.869115 5.935405 7 7 0 2.711653 12.476436 4.463110 8 7 0 -0.528920 7.361618 6.475423 9 7 0 3.815438 4.270368 11.915543 10 6 0 3.051752 11.688488 5.515759 11 6 0 1.465383 12.105470 4.226607 12 6 0 -0.144991 10.402896 5.142850 13 6 0 -0.085088 9.167213 4.201969 14 6 0 -1.387790 8.320204 4.370314 15 6 0 -1.375316 7.097886 3.445200 16 6 0 -1.519084 7.872603 5.797877 17 6 0 -2.201537 7.295837 8.059981 18 6 0 -0.887852 7.036259 7.763464 19 6 0 3.017122 4.742029 11.213144 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089557 6.420085 10.051924 22 6 0 0.857728 5.856850 10.892158 23 6 0 2.035656 5.320766 10.350528 24 6 0 2.253396 5.355779 8.965936 25 6 0 1.296614 5.918287 8.134724 26 6 0 0.059697 9.645614 2.766267 27 6 0 1.200297 9.326767 2.029629 28 6 0 1.345773 9.805288 0.735364 29 6 0 0.387844 10.604197 0.126932 30 6 0 -0.755478 10.928778 0.851345 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022044 11.722454 5.992464 33 1 0 0.810998 12.491641 3.458166 34 1 0 0.855567 7.946882 5.349864 35 1 0 -2.243423 8.954075 4.123289 36 1 0 -2.739604 7.103057 8.977557 37 1 0 -0.985855 6.854420 10.483508 38 1 0 0.697914 5.836687 11.965257 39 1 0 3.166195 4.940364 8.551266 40 1 0 1.456546 5.940822 7.062120 41 1 0 1.970597 8.710537 2.476549 42 1 0 0.536253 10.961491 -0.886374 43 1 0 -1.537081 11.549961 0.426746 44 1 0 -0.973297 11.057949 4.870498 45 1 0 -0.280342 10.077084 6.175392 46 1 0 -0.495815 6.482835 3.648750 47 1 0 -2.271333 6.491209 3.599230 48 1 0 -1.345533 7.410964 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890320 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623642 4.241398 4.795002 0.000000 5 N 5.412419 3.864392 5.493192 2.824618 0.000000 6 N 5.910261 5.165145 6.057202 3.048400 1.349096 7 N 7.602422 5.281121 5.338797 4.407883 2.190356 8 N 2.553866 5.228755 7.397036 2.729888 4.346030 9 N 9.345299 12.619928 13.031487 8.923524 10.065963 10 C 7.191942 5.809735 5.924094 3.986392 2.080445 11 C 6.560659 3.977838 5.030823 3.744484 1.345030 12 C 4.052740 3.006709 5.793419 2.422943 1.442018 13 C 4.016828 2.878996 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900255 2.441304 3.831318 15 C 3.744719 3.804172 5.649430 2.945057 5.024435 16 C 1.735699 4.199168 7.173286 2.923546 4.247552 17 C 1.715163 6.299913 9.521807 4.943128 5.870298 18 C 2.541923 6.308952 8.757193 4.029346 5.287237 19 C 8.184715 11.505389 12.141613 7.890482 9.068958 20 C 3.980243 7.582669 9.428237 4.687317 5.980278 21 C 4.700862 8.666027 10.766709 6.000070 6.952094 22 C 6.075454 9.886868 11.544489 6.878654 7.853979 23 C 6.760070 10.151442 11.118274 6.680706 7.907173 24 C 6.290421 9.249840 9.827560 5.533091 7.067639 25 C 4.973108 7.935834 8.912295 4.403708 6.056785 26 C 5.254107 2.376366 3.627590 2.356926 2.961220 27 C 6.423441 3.626838 2.351046 2.646225 3.574197 28 C 7.602112 4.082693 1.345856 4.032707 4.574781 29 C 7.847052 3.620508 2.355493 4.945423 5.050493 30 C 6.924633 2.347068 3.613778 4.796094 4.634358 31 C 5.592083 1.355990 4.072803 3.683831 3.627743 32 H 7.984317 6.884018 6.540499 4.705181 3.122399 33 H 6.735191 3.359736 4.835473 4.234690 2.133798 34 H 4.082474 4.770200 5.746511 0.978423 3.226001 35 H 2.858042 2.264378 6.243401 3.360864 4.107435 36 H 2.451463 7.211842 10.601492 6.004571 6.788786 37 H 4.427232 8.675072 11.297789 6.503516 7.195631 38 H 6.777359 10.748099 12.584948 7.897618 8.693820 39 H 7.115855 9.693475 9.665375 5.728339 7.407688 40 H 4.910989 7.321455 7.920160 3.569718 5.583919 41 H 6.562220 4.515097 2.593322 2.247235 3.692669 42 H 8.885882 4.508840 2.598926 5.990173 6.013276 43 H 7.365886 2.559652 4.513849 5.766149 5.371841 44 H 4.112579 2.312555 6.123379 3.364487 2.072794 45 H 3.470345 3.842729 6.736314 2.720304 2.045497 46 H 4.222262 4.647413 5.539225 2.601401 5.140876 47 H 3.518834 4.380669 6.627274 3.931908 5.938105 48 H 4.645730 3.477141 4.927387 3.335228 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418632 6.380602 0.000000 9 N 9.068402 11.139868 7.617361 0.000000 10 C 1.321541 1.358160 5.697716 9.826951 0.000000 11 C 2.203606 1.321642 5.615920 11.226367 2.086229 12 C 2.429332 3.594723 3.342532 9.958025 3.465685 13 C 3.269803 4.340612 2.936963 9.934406 4.233513 14 C 4.597417 5.838520 2.467392 10.020241 5.689193 15 C 5.703168 6.831417 3.157244 10.328868 6.705205 16 C 4.703384 6.393436 1.304071 8.880263 5.960966 17 C 5.984674 7.994719 2.304952 7.760336 7.305169 18 C 5.194358 7.310561 1.376132 6.856446 6.497375 19 C 8.138196 10.270215 6.471682 1.163244 8.984135 20 C 5.559807 7.790011 2.454844 5.389723 6.779427 21 C 6.445892 8.704080 3.724364 4.831495 7.628938 22 C 7.158519 9.412153 4.867717 3.508887 8.229667 23 C 7.090988 9.290979 5.075290 2.592341 8.059487 24 C 6.293126 8.437370 4.238789 3.509740 7.255639 25 C 5.477127 7.648033 2.858157 4.832670 6.575310 26 C 3.964584 4.233876 4.395560 11.256470 4.548124 27 C 4.295332 4.257516 5.159175 11.407779 4.599860 28 C 5.361572 4.785055 6.514159 12.717350 5.413777 29 C 6.062372 5.263821 7.187358 13.814382 6.108318 30 C 5.833141 5.240332 6.663799 13.698328 6.068683 31 C 4.854142 4.745712 5.331747 12.485015 5.339372 32 H 2.100448 2.150474 6.321504 9.521509 1.081604 33 H 3.231117 2.150031 6.100521 12.171410 3.146382 34 H 3.231081 4.974761 1.877823 8.086145 4.341700 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847954 8.886486 3.348828 7.721687 8.157820 37 H 6.807917 9.029054 4.065807 5.637416 8.021783 38 H 7.978746 10.218788 5.828277 3.489238 9.021095 39 H 6.566729 8.585570 4.881134 3.491242 7.400309 40 H 5.096689 7.144536 2.510966 5.648938 6.162108 41 H 4.079318 4.321757 4.904911 10.593071 4.390203 42 H 7.000127 5.970294 8.263760 14.812605 6.916905 43 H 6.638028 5.933155 7.425975 14.616238 6.853804 44 H 3.261436 3.969500 4.054149 10.892011 4.124919 45 H 2.523504 4.200100 2.743276 9.134697 3.759599 46 H 5.587951 6.846480 2.960310 9.582369 6.570371 47 H 6.615420 7.835775 3.473629 10.542390 7.682448 48 H 6.030453 6.810519 4.158384 11.272831 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322337 1.554270 0.000000 14 C 4.742309 2.545382 1.562945 0.000000 15 C 5.809997 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501838 2.481117 17 C 7.160561 4.732109 4.781805 3.914735 4.692338 18 C 6.613923 4.330554 4.227250 3.662228 4.346127 19 C 10.268391 8.882164 8.852261 8.889932 9.229547 20 C 7.312347 5.297713 5.226336 4.916487 5.464772 21 C 8.287084 6.321777 6.462871 6.129971 6.764717 22 C 9.156641 7.397737 7.523698 7.324268 7.872982 23 C 9.157501 7.596260 7.556288 7.515289 7.904205 24 C 8.284959 6.770645 6.533829 6.570068 6.832351 25 C 7.320047 5.580434 5.284996 5.210183 5.524700 26 C 3.187388 2.502703 1.520221 2.534739 3.001854 27 C 3.552207 3.558089 2.529176 3.631828 3.688568 28 C 4.182574 4.690996 3.804189 4.784423 4.698676 29 C 4.496915 5.048155 4.346782 5.135737 5.139441 30 C 4.208232 4.366493 3.844375 4.425791 4.667763 31 C 3.559316 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452781 5.157873 6.593404 7.550276 33 H 1.080671 2.848672 3.522504 4.802872 5.820028 34 H 4.350567 2.660070 1.921380 2.476194 3.053749 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079454 5.685590 5.840670 4.953335 5.698095 37 H 8.528241 6.466943 6.754119 6.299302 7.053279 38 H 9.988661 8.252635 8.483757 8.258400 8.858910 39 H 8.540151 7.240200 6.881386 7.045740 7.166040 40 H 6.785506 5.114550 4.578941 4.582305 4.737125 41 H 3.852728 3.801177 2.722401 3.875238 3.838497 42 H 5.321142 6.093248 5.431090 6.189597 6.110979 43 H 4.874662 5.049288 4.694474 5.099545 5.381283 44 H 2.731127 1.090579 2.193337 2.813759 4.227906 45 H 3.310539 1.091154 2.181831 2.751613 4.186710 46 H 5.982829 4.209785 2.771396 2.166148 1.092356 47 H 6.773224 4.712259 3.507699 2.172657 1.092990 48 H 5.769083 4.233848 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717020 3.032365 2.500799 3.716956 1.403091 22 C 5.971951 4.410330 3.771840 2.451294 2.424069 23 C 6.314641 5.205893 4.264119 1.429097 2.797384 24 C 5.531963 4.942773 3.759972 2.451511 2.424577 25 C 4.148296 3.760358 2.481851 3.717580 1.402858 26 C 3.850556 6.217559 5.716516 10.204962 6.706513 27 C 4.869221 7.215421 6.517948 10.423896 7.311292 28 C 6.129577 8.516500 7.877232 11.756439 8.695975 29 C 6.577051 8.976827 8.524916 12.813361 9.496713 30 C 5.864425 8.200841 7.933890 12.644178 9.045526 31 C 4.513504 6.829048 6.574373 11.408200 7.713344 32 H 6.750061 7.912176 7.014552 8.774491 7.084395 33 H 5.677944 7.566271 7.154221 11.183164 8.003300 34 H 2.417685 4.136965 3.113552 7.022923 3.710321 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611520 2.942010 37 H 4.824538 2.747037 2.727877 4.584582 2.163028 38 H 6.862697 5.078101 4.648515 2.672579 3.409082 39 H 6.175032 5.882360 4.631274 2.673416 3.409659 40 H 3.766227 4.026582 2.681056 4.593855 2.152746 41 H 4.889910 7.112158 6.239022 9.652582 6.843386 42 H 7.644923 10.048373 9.604958 13.828765 10.569447 43 H 6.509404 8.763867 8.638428 13.543821 9.826004 44 H 3.362194 5.082801 4.954851 9.800176 6.064191 45 H 2.556705 3.870142 3.483914 8.044564 4.413734 46 H 2.756316 4.798898 4.170233 8.520047 5.051939 47 H 2.703363 4.533277 4.421758 9.433932 5.597708 48 H 3.435156 5.727175 5.397663 10.191040 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792818 2.411017 1.386637 0.000000 26 C 7.969135 9.001205 8.951522 7.851809 6.651561 27 C 8.629585 9.523765 9.272714 8.061645 6.992796 28 C 10.015890 10.908199 10.631945 9.400225 8.358332 29 C 10.781474 11.774896 11.625483 10.447688 9.322465 30 C 10.267542 11.364190 11.378695 10.293602 9.075446 31 C 8.911674 10.034855 10.111946 9.078059 7.825082 32 H 7.842168 8.271953 7.995002 7.245978 6.760591 33 H 9.008465 9.964280 10.021272 9.128887 8.081770 34 H 5.033263 5.923281 5.770246 4.663016 3.473495 35 H 6.797717 8.063965 8.383911 7.524650 6.151381 36 H 2.939976 4.261399 5.278704 5.289911 4.290116 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085122 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177818 8.955695 8.572883 7.310713 6.345538 42 H 11.860117 12.841126 12.662305 11.464755 10.363024 43 H 11.002500 12.152015 12.249440 11.209522 9.957837 44 H 7.009847 8.164832 8.485270 7.726507 6.497984 45 H 5.332686 6.430665 6.739300 6.041331 4.860181 46 H 6.416356 7.395329 7.257588 6.091050 4.863691 47 H 6.811936 7.961170 8.093214 7.110830 5.799068 48 H 7.819025 8.911516 8.890398 7.765939 6.489645 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827128 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515597 5.422695 6.202826 6.990162 7.062983 33 H 3.023748 3.494095 3.862141 3.852094 3.419343 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047409 5.008485 5.061357 4.101104 36 H 7.271919 8.291044 9.587809 10.018607 9.198273 37 H 8.272832 9.075231 10.448464 11.099844 10.460977 38 H 9.976807 10.542758 11.928118 12.766019 12.311002 39 H 8.078114 8.101668 9.384548 10.524621 10.513296 40 H 5.842177 6.070935 7.414459 8.425321 8.267193 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911576 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955806 4.027123 45 H 3.453105 4.465716 5.684367 6.108044 5.412635 46 H 3.330246 3.685960 4.787270 5.492693 5.259212 47 H 4.009712 4.749342 5.680518 6.003727 5.435136 48 H 2.665281 3.207410 3.967530 4.284914 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375217 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428717 4.969351 4.922940 0.000000 35 H 2.821327 7.100268 4.720832 3.481762 0.000000 36 H 7.828069 8.716048 8.491601 5.176625 5.218849 37 H 9.081400 8.303390 9.184899 5.562248 6.814867 38 H 10.966968 9.020330 10.801472 6.945589 8.936780 39 H 9.376417 7.299088 9.407891 4.962572 8.061068 40 H 7.074997 6.415076 7.504562 2.705046 5.604123 41 H 3.371173 5.063766 4.074922 3.175279 4.530897 42 H 3.392059 7.749078 4.614312 6.934010 6.070670 43 H 2.137670 7.868344 3.948385 6.553170 4.571868 44 H 2.794454 5.162732 2.689584 3.640505 2.568624 45 H 4.095214 4.609905 3.795317 2.551381 3.053844 46 H 4.260976 7.304632 6.152222 2.619820 3.063714 47 H 4.434543 8.526434 6.747284 3.867972 2.518159 48 H 3.081184 7.766452 5.620250 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324940 0.000000 38 H 4.727216 2.463014 0.000000 39 H 6.303762 4.963535 4.307103 0.000000 40 H 4.756822 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734825 9.995714 7.248851 5.381731 42 H 11.086744 12.184378 13.836697 11.499549 9.446302 43 H 9.712744 11.112624 13.068050 11.481089 9.189801 44 H 5.968999 7.012539 8.966055 8.252775 6.073906 45 H 4.769165 5.426156 7.242961 6.626408 4.572934 46 H 5.815105 6.862371 8.426552 6.310642 3.969457 47 H 5.433235 7.012679 8.901417 7.516281 5.117774 48 H 6.732366 8.112309 9.908609 8.019878 5.635965 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952278 4.506313 0.000000 45 H 4.540442 7.163627 6.065946 1.773424 0.000000 46 H 3.524187 6.456847 6.094367 4.759446 4.398747 47 H 4.917295 6.927236 6.016207 4.914889 4.843465 48 H 3.562545 5.190038 4.588578 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594424530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050450328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3617 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2772 367. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000238 -0.000003082 -0.000001994 2 9 -0.000000498 -0.000001527 -0.000000817 3 9 0.000002177 0.000002862 0.000001396 4 8 0.000000625 0.000000769 0.000000567 5 7 -0.000002057 0.000000787 0.000000967 6 7 -0.000002287 0.000001359 0.000001370 7 7 -0.000002870 0.000002233 0.000002063 8 7 0.000000412 -0.000000911 -0.000000737 9 7 0.000000060 0.000001743 0.000001142 10 6 -0.000002756 0.000002344 0.000002209 11 6 -0.000002411 0.000001171 0.000001198 12 6 -0.000001336 -0.000000303 0.000000121 13 6 0.000000088 -0.000000160 -0.000000129 14 6 0.000000764 -0.000001170 -0.000001004 15 6 0.000002361 -0.000001162 -0.000001268 16 6 0.000000396 -0.000001685 -0.000001185 17 6 -0.000000294 -0.000002716 -0.000001618 18 6 0.000000005 -0.000001525 -0.000000914 19 6 0.000000202 0.000001094 0.000000947 20 6 -0.000000026 -0.000000791 -0.000000570 21 6 -0.000000757 -0.000001249 -0.000000727 22 6 -0.000000962 -0.000000503 -0.000000123 23 6 -0.000000001 0.000000543 0.000000253 24 6 0.000000793 0.000000984 0.000000288 25 6 0.000000618 0.000000388 0.000000054 26 6 0.000000555 0.000000310 0.000000025 27 6 0.000001167 0.000001425 0.000000649 28 6 0.000001574 0.000001782 0.000000745 29 6 0.000001188 0.000001044 0.000000467 30 6 0.000000487 -0.000000045 -0.000000169 31 6 0.000000294 -0.000000448 -0.000000305 32 1 -0.000003042 0.000003056 0.000002697 33 1 -0.000002275 0.000000790 0.000001038 34 1 0.000000594 0.000000508 0.000000098 35 1 0.000000398 -0.000001978 -0.000001358 36 1 -0.000000776 -0.000003301 -0.000001980 37 1 -0.000001377 -0.000002119 -0.000001061 38 1 -0.000001311 -0.000000963 -0.000000290 39 1 0.000001383 0.000001840 0.000000914 40 1 0.000001335 0.000000663 0.000000153 41 1 0.000001510 0.000001977 0.000000942 42 1 0.000001463 0.000001391 0.000000570 43 1 0.000000221 -0.000000639 -0.000000465 44 1 -0.000001831 -0.000001019 -0.000000258 45 1 -0.000001765 -0.000000698 -0.000000071 46 1 0.000002750 -0.000000362 -0.000000865 47 1 0.000002782 -0.000001866 -0.000001836 48 1 0.000002668 -0.000000843 -0.000001127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001389 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 0.000000042 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= 2.23D-11 DEPred=-1.19D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -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 --- 0.00256 0.00279 0.00321 0.00427 0.00820 Eigenvalues --- 0.00862 0.01012 0.01400 0.01546 0.01650 Eigenvalues --- 0.01806 0.01894 0.02044 0.02064 0.02125 Eigenvalues --- 0.02135 0.02156 0.02171 0.02177 0.02190 Eigenvalues --- 0.02196 0.02204 0.02215 0.02217 0.02227 Eigenvalues --- 0.02232 0.02244 0.02244 0.02286 0.02441 Eigenvalues --- 0.02480 0.02551 0.03121 0.03301 0.04582 Eigenvalues --- 0.04791 0.04856 0.05153 0.05483 0.05550 Eigenvalues --- 0.05641 0.06005 0.06375 0.06705 0.06890 Eigenvalues --- 0.07638 0.08461 0.08473 0.09422 0.12480 Eigenvalues --- 0.15019 0.15637 0.15749 0.15908 0.15996 Eigenvalues --- 0.15999 0.16002 0.16004 0.16005 0.16011 Eigenvalues --- 0.16019 0.16051 0.16180 0.16778 0.18623 Eigenvalues --- 0.19263 0.19964 0.20687 0.22041 0.22175 Eigenvalues --- 0.22632 0.22948 0.23379 0.23595 0.23922 Eigenvalues --- 0.24254 0.24712 0.24919 0.24974 0.25023 Eigenvalues --- 0.25142 0.25345 0.25808 0.25856 0.26762 Eigenvalues --- 0.27953 0.29353 0.30096 0.30242 0.30442 Eigenvalues --- 0.31402 0.33299 0.34422 0.34491 0.34539 Eigenvalues --- 0.34647 0.34717 0.34887 0.34973 0.35296 Eigenvalues --- 0.35360 0.35387 0.35424 0.35438 0.35471 Eigenvalues --- 0.35726 0.35915 0.35940 0.36523 0.36885 Eigenvalues --- 0.40360 0.41299 0.41770 0.42154 0.42313 Eigenvalues --- 0.43071 0.43763 0.45366 0.46150 0.46306 Eigenvalues --- 0.46527 0.46943 0.46969 0.47090 0.47388 Eigenvalues --- 0.47767 0.47871 0.49077 0.50761 0.52468 Eigenvalues --- 0.52504 0.53807 0.54192 0.55857 0.59413 Eigenvalues --- 0.64219 0.67565 1.26646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.25166496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56044236D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 -0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 -0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 -0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 -0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91084 A25 1.90200 -0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91428 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 -0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 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2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 -0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 -0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83546 -0.00000 0.00000 -0.00000 -0.00000 -0.83546 D7 -2.94220 -0.00000 0.00000 0.00000 0.00000 -2.94220 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09609 D14 -1.55950 -0.00000 0.00000 -0.00001 -0.00001 -1.55951 D15 2.58406 0.00000 0.00000 -0.00001 -0.00001 2.58405 D16 0.53484 -0.00000 0.00000 -0.00001 -0.00001 0.53483 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47345 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66617 D19 -2.71538 -0.00000 0.00000 -0.00001 -0.00001 -2.71539 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00868 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 -0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 -3.13816 -0.00000 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0.00000 -0.00000 -0.00000 -1.06365 D48 -0.03551 0.00000 0.00000 0.00001 0.00001 -0.03550 D49 -3.13755 0.00000 0.00000 0.00000 0.00000 -3.13755 D50 2.03962 -0.00000 0.00000 0.00000 0.00000 2.03962 D51 -1.06242 -0.00000 0.00000 0.00000 0.00000 -1.06242 D52 -2.14232 0.00000 0.00000 0.00000 0.00000 -2.14232 D53 1.03882 0.00000 0.00000 0.00000 0.00000 1.03883 D54 1.00534 0.00000 0.00000 -0.00000 -0.00000 1.00534 D55 3.10212 0.00000 0.00000 -0.00000 -0.00000 3.10212 D56 -1.08617 0.00000 0.00000 -0.00000 -0.00000 -1.08617 D57 -1.11409 -0.00000 0.00000 -0.00000 -0.00000 -1.11409 D58 0.98269 -0.00000 0.00000 -0.00000 -0.00000 0.98268 D59 3.07758 -0.00000 0.00000 -0.00000 -0.00000 3.07758 D60 3.09145 0.00000 0.00000 -0.00000 -0.00000 3.09145 D61 -1.09496 0.00000 0.00000 -0.00000 -0.00000 -1.09496 D62 0.99994 0.00000 0.00000 -0.00000 -0.00000 0.99993 D63 2.33862 0.00000 0.00000 0.00001 0.00001 2.33863 D64 -0.80440 0.00000 0.00000 0.00000 0.00000 -0.80439 D65 -1.81010 0.00000 0.00000 0.00001 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0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.865375D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995853 7.981717 6.703363 2 9 0 -2.019123 10.795492 2.824712 3 9 0 2.458092 9.483305 0.049512 4 8 0 1.048856 8.394397 4.501522 5 7 0 1.084619 11.154925 5.098721 6 7 0 2.103598 10.869115 5.935414 7 7 0 2.711674 12.476418 4.463108 8 7 0 -0.528919 7.361624 6.475425 9 7 0 3.815440 4.270375 11.915547 10 6 0 3.051760 11.688479 5.515768 11 6 0 1.465404 12.105457 4.226599 12 6 0 -0.144986 10.402901 5.142848 13 6 0 -0.085088 9.167217 4.201969 14 6 0 -1.387791 8.320210 4.370317 15 6 0 -1.375322 7.097892 3.445201 16 6 0 -1.519084 7.872608 5.797879 17 6 0 -2.201539 7.295833 8.059980 18 6 0 -0.887852 7.036260 7.763465 19 6 0 3.017124 4.742036 11.213147 20 6 0 0.112478 6.452952 8.663845 21 6 0 -0.089575 6.420052 10.051922 22 6 0 0.857710 5.856818 10.892156 23 6 0 2.035658 5.320771 10.350531 24 6 0 2.253415 5.355819 8.965942 25 6 0 1.296632 5.918325 8.134730 26 6 0 0.059694 9.645615 2.766265 27 6 0 1.200290 9.326761 2.029623 28 6 0 1.345761 9.805277 0.735356 29 6 0 0.387834 10.604190 0.126927 30 6 0 -0.755483 10.928778 0.851344 31 6 0 -0.898599 10.448959 2.144233 32 1 0 4.022049 11.722444 5.992480 33 1 0 0.811026 12.491625 3.458150 34 1 0 0.855567 7.946887 5.349864 35 1 0 -2.243423 8.954083 4.123293 36 1 0 -2.739608 7.103050 8.977554 37 1 0 -0.985888 6.854357 10.483504 38 1 0 0.697882 5.836627 11.965252 39 1 0 3.166228 4.940433 8.551275 40 1 0 1.456578 5.940886 7.062129 41 1 0 1.970589 8.710528 2.476541 42 1 0 0.536239 10.961481 -0.886381 43 1 0 -1.537086 11.549964 0.426748 44 1 0 -0.973289 11.057958 4.870495 45 1 0 -0.280340 10.077090 6.175391 46 1 0 -0.495821 6.482840 3.648749 47 1 0 -2.271339 6.491217 3.599235 48 1 0 -1.345542 7.410970 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890323 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623644 4.241397 4.795004 0.000000 5 N 5.412427 3.864392 5.493201 2.824613 0.000000 6 N 5.910263 5.165145 6.057226 3.048403 1.349096 7 N 7.602430 5.281127 5.338807 4.407872 2.190356 8 N 2.553866 5.228753 7.397035 2.729888 4.346027 9 N 9.345300 12.619927 13.031494 8.923526 10.065958 10 C 7.191946 5.809739 5.924119 3.986389 2.080445 11 C 6.560670 3.977842 5.030822 3.744471 1.345030 12 C 4.052749 3.006705 5.793423 2.422942 1.442018 13 C 4.016831 2.878994 4.879609 1.404568 2.474543 14 C 2.853690 2.985715 5.900251 2.441304 3.831317 15 C 3.744714 3.804172 5.649422 2.945060 5.024435 16 C 1.735699 4.199168 7.173284 2.923547 4.247552 17 C 1.715163 6.299915 9.521807 4.943131 5.870305 18 C 2.541923 6.308952 8.757194 4.029348 5.287239 19 C 8.184717 11.505389 12.141619 7.890484 9.068954 20 C 3.980243 7.582668 9.428239 4.687318 5.980277 21 C 4.700861 8.666037 10.766724 6.000084 6.952118 22 C 6.075453 9.886876 11.544504 6.878666 7.853999 23 C 6.760071 10.151441 11.118279 6.680708 7.907169 24 C 6.290423 9.249829 9.827552 5.533079 7.067610 25 C 4.973110 7.935822 8.912285 4.403694 6.056754 26 C 5.254109 2.376366 3.627589 2.356927 2.961223 27 C 6.423441 3.626838 2.351045 2.646227 3.574203 28 C 7.602111 4.082693 1.345856 4.032709 4.574790 29 C 7.847051 3.620509 2.355493 4.945424 5.050501 30 C 6.924633 2.347068 3.613778 4.796095 4.634364 31 C 5.592085 1.355991 4.072803 3.683832 3.627746 32 H 7.984318 6.884022 6.540533 4.705181 3.122399 33 H 6.735206 3.359741 4.835455 4.234674 2.133798 34 H 4.082476 4.770198 5.746513 0.978423 3.225995 35 H 2.858043 2.264378 6.243398 3.360864 4.107436 36 H 2.451462 7.211844 10.601493 6.004574 6.788795 37 H 4.427230 8.675092 11.297812 6.503539 7.195677 38 H 6.777357 10.748113 12.584970 7.897635 8.693854 39 H 7.115858 9.693457 9.665357 5.728318 7.407640 40 H 4.910993 7.321434 7.920137 3.569686 5.583863 41 H 6.562220 4.515097 2.593322 2.247237 3.692675 42 H 8.885881 4.508840 2.598926 5.990175 6.013285 43 H 7.365886 2.559652 4.513849 5.766150 5.371846 44 H 4.112593 2.312550 6.123380 3.364487 2.072794 45 H 3.470353 3.842723 6.736318 2.720304 2.045497 46 H 4.222258 4.647413 5.539215 2.601404 5.140874 47 H 3.518824 4.380671 6.627265 3.931909 5.938104 48 H 4.645725 3.477142 4.927379 3.335232 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418626 6.380594 0.000000 9 N 9.068393 11.139852 7.617362 0.000000 10 C 1.321541 1.358160 5.697708 9.826935 0.000000 11 C 2.203607 1.321642 5.615914 11.226357 2.086229 12 C 2.429331 3.594723 3.342533 9.958026 3.465684 13 C 3.269807 4.340609 2.936963 9.934408 4.233515 14 C 4.597417 5.838518 2.467393 10.020243 5.689192 15 C 5.703172 6.831413 3.157247 10.328873 6.705206 16 C 4.703382 6.393434 1.304070 8.880264 5.960963 17 C 5.984675 7.994725 2.304951 7.760337 7.305171 18 C 5.194355 7.310559 1.376132 6.856447 6.497371 19 C 8.138188 10.270200 6.471683 1.163244 8.984120 20 C 5.559802 7.790005 2.454844 5.389725 6.779419 21 C 6.445914 8.704103 3.724367 4.831496 7.628959 22 C 7.158537 9.412170 4.867720 3.508888 8.229683 23 C 7.090979 9.290965 5.075291 2.592341 8.059473 24 C 6.293090 8.437325 4.238787 3.509740 7.255594 25 C 5.477089 7.647989 2.858154 4.832671 6.575265 26 C 3.964594 4.233878 4.395560 11.256473 4.548133 27 C 4.295350 4.257520 5.159174 11.407784 4.599876 28 C 5.361592 4.785065 6.514158 12.717355 5.413798 29 C 6.062389 5.263833 7.187357 13.814386 6.108338 30 C 5.833153 5.240344 6.663798 13.698330 6.068698 31 C 4.854150 4.745718 5.331746 12.485016 5.339381 32 H 2.100447 2.150474 6.321495 9.521488 1.081604 33 H 3.231117 2.150031 6.100517 12.171401 3.146382 34 H 3.231079 4.974749 1.877824 8.086147 4.341693 35 H 5.084066 6.088949 3.317827 10.925482 6.120039 36 H 6.847956 8.886495 3.348829 7.721690 8.157823 37 H 6.807961 9.029103 4.065813 5.637416 8.021829 38 H 7.978780 10.218824 5.828281 3.489238 9.021129 39 H 6.566672 8.585500 4.881130 3.491243 7.400238 40 H 5.096623 7.144464 2.510960 5.648938 6.162034 41 H 4.079338 4.321758 4.904911 10.593076 4.390219 42 H 7.000146 5.970309 8.263759 14.812610 6.916927 43 H 6.638038 5.933168 7.425974 14.616239 6.853818 44 H 3.261434 3.969502 4.054152 10.892014 4.124919 45 H 2.523500 4.200100 2.743276 9.134700 3.759597 46 H 5.587954 6.846473 2.960314 9.582376 6.570371 47 H 6.615421 7.835772 3.473630 10.542393 7.682448 48 H 6.030459 6.810518 4.158386 11.272838 6.881271 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322332 1.554270 0.000000 14 C 4.742306 2.545382 1.562945 0.000000 15 C 5.809992 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952895 2.505850 1.501839 2.481117 17 C 7.160570 4.732118 4.781809 3.914735 4.692334 18 C 6.613924 4.330560 4.227252 3.662229 4.346127 19 C 10.268382 8.882165 8.852263 8.889934 9.229552 20 C 7.312344 5.297717 5.226338 4.916487 5.464773 21 C 8.287109 6.321800 6.462885 6.129976 6.764715 22 C 9.156660 7.397757 7.523710 7.324272 7.872981 23 C 9.157493 7.596262 7.556290 7.515290 7.904208 24 C 8.284923 6.770628 6.533819 6.570066 6.832359 25 C 7.320012 5.580415 5.284984 5.210180 5.524707 26 C 3.187384 2.502703 1.520221 2.534737 3.001852 27 C 3.552203 3.558091 2.529177 3.631825 3.688562 28 C 4.182573 4.690999 3.804189 4.784420 4.698669 29 C 4.496919 5.048157 4.346782 5.135734 5.139434 30 C 4.208237 4.366493 3.844374 4.425789 4.667760 31 C 3.559318 3.092207 2.557135 3.118706 3.626214 32 H 3.130730 4.452780 5.157876 6.593404 7.550279 33 H 1.080671 2.848673 3.522496 4.802869 5.820020 34 H 4.350555 2.660069 1.921380 2.476195 3.053752 35 H 4.867980 2.746271 2.170259 1.093125 2.158437 36 H 8.079466 5.685600 5.840674 4.953335 5.698090 37 H 8.528291 6.466984 6.754143 6.299310 7.053274 38 H 9.988697 8.252665 8.483775 8.258405 8.858907 39 H 8.540093 7.240170 6.881367 7.045736 7.166051 40 H 6.785443 5.114511 4.578914 4.582299 4.737139 41 H 3.852721 3.801181 2.722402 3.875235 3.838491 42 H 5.321146 6.093249 5.431090 6.189594 6.110973 43 H 4.874668 5.049287 4.694473 5.099543 5.381280 44 H 2.731132 1.090579 2.193338 2.813761 4.227908 45 H 3.310541 1.091154 2.181831 2.751611 4.186709 46 H 5.982820 4.209785 2.771395 2.166148 1.092356 47 H 6.773221 4.712259 3.507699 2.172657 1.092990 48 H 5.769078 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726759 6.610506 5.693208 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717022 3.032361 2.500799 3.716956 1.403091 22 C 5.971953 4.410328 3.771841 2.451294 2.424070 23 C 6.314642 5.205893 4.264120 1.429097 2.797385 24 C 5.531962 4.942776 3.759972 2.451512 2.424577 25 C 4.148295 3.760361 2.481851 3.717580 1.402858 26 C 3.850555 6.217562 5.716518 10.204964 6.706515 27 C 4.869220 7.215422 6.517950 10.423901 7.311294 28 C 6.129575 8.516500 7.877233 11.756444 8.695977 29 C 6.577049 8.976827 8.524917 12.813364 9.496714 30 C 5.864424 8.200842 7.933891 12.644181 9.045527 31 C 4.513503 6.829050 6.574374 11.408201 7.713345 32 H 6.750057 7.912174 7.014545 8.774471 7.084384 33 H 5.677945 7.566284 7.154225 11.183156 8.003300 34 H 2.417686 4.136968 3.113554 7.022925 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611523 2.942012 37 H 4.824543 2.747030 2.727877 4.584582 2.163028 38 H 6.862700 5.078097 4.648515 2.672579 3.409082 39 H 6.175030 5.882364 4.631274 2.673417 3.409659 40 H 3.766224 4.026588 2.681057 4.593855 2.152746 41 H 4.889909 7.112159 6.239024 9.652588 6.843388 42 H 7.644921 10.048372 9.604958 13.828770 10.569448 43 H 6.509402 8.763867 8.638428 13.543823 9.826005 44 H 3.362200 5.082814 4.954859 9.800179 6.064197 45 H 2.556705 3.870152 3.483920 8.044567 4.413739 46 H 2.756317 4.798895 4.170234 8.520053 5.051942 47 H 2.703361 4.533269 4.421755 9.433935 5.597707 48 H 3.435155 5.727172 5.397663 10.191046 6.503888 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969149 9.001217 8.951524 7.851800 6.651550 27 C 8.629599 9.523778 9.272718 8.061636 6.992785 28 C 10.015904 10.908213 10.631949 9.400216 8.358322 29 C 10.781487 11.774909 11.625486 10.447679 9.322454 30 C 10.267554 11.364201 11.378697 10.293592 9.075435 31 C 8.911686 10.034866 10.111948 9.078049 7.825070 32 H 7.842186 8.271967 7.994984 7.245927 6.760542 33 H 9.008491 9.964300 10.021266 9.128854 8.081737 34 H 5.033276 5.923292 5.770248 4.663006 3.473482 35 H 6.797722 8.063968 8.383912 7.524647 6.151377 36 H 2.939970 4.261396 5.278707 5.289918 4.290123 37 H 1.085477 2.135634 3.391062 3.878362 3.406287 38 H 2.149722 1.085122 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177833 8.955710 8.572887 7.310704 6.345527 42 H 11.860130 12.841139 12.662308 11.464747 10.363014 43 H 11.002512 12.152026 12.249441 11.209513 9.957826 44 H 7.009872 8.164853 8.485273 7.726493 6.497968 45 H 5.332712 6.430686 6.739303 6.041315 4.860162 46 H 6.416355 7.395330 7.257594 6.091061 4.863702 47 H 6.811925 7.961163 8.093217 7.110842 5.799080 48 H 7.819025 8.911517 8.890402 7.765947 6.489652 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515608 5.422716 6.202853 6.990188 7.063001 33 H 3.023736 3.494078 3.862125 3.852084 3.419339 34 H 3.192816 3.612048 4.998759 5.878700 5.632392 35 H 2.761175 4.047406 5.008482 5.061354 4.101101 36 H 7.271921 8.291045 9.587810 10.018607 9.198273 37 H 8.272856 9.075255 10.448488 11.099867 10.460999 38 H 9.976825 10.542778 11.928139 12.766039 12.311020 39 H 8.078095 8.101650 9.384529 10.524603 10.513279 40 H 5.842152 6.070910 7.414435 8.425298 8.267172 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973920 4.903731 4.955805 4.027120 45 H 3.453105 4.465719 5.684370 6.108044 5.412634 46 H 3.330243 3.685952 4.787261 5.492686 5.259207 47 H 4.009710 4.749336 5.680511 6.003721 5.435133 48 H 2.665279 3.207404 3.967523 4.284907 3.887961 31 32 33 34 35 31 C 0.000000 32 H 6.375229 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969345 4.922927 0.000000 35 H 2.821326 7.100269 4.720834 3.481762 0.000000 36 H 7.828071 8.716047 8.491617 5.176628 5.218848 37 H 9.081422 8.303433 9.184949 5.562269 6.814876 38 H 10.966985 9.020362 10.801508 6.945604 8.936785 39 H 9.376399 7.299009 9.407837 4.962554 8.061063 40 H 7.074975 6.414998 7.504504 2.705014 5.604116 41 H 3.371173 5.063788 4.074903 3.175281 4.530894 42 H 3.392059 7.749107 4.614304 6.934011 6.070667 43 H 2.137670 7.868361 3.948387 6.553170 4.571866 44 H 2.794452 5.162731 2.689591 3.640505 2.568626 45 H 4.095212 4.609902 3.795320 2.551381 3.053841 46 H 4.260973 7.304634 6.152209 2.619824 3.063714 47 H 4.434542 8.526434 6.747279 3.867974 2.518159 48 H 3.081183 7.766459 5.620240 3.720721 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324923 0.000000 38 H 4.727209 2.463013 0.000000 39 H 6.303771 4.963535 4.307103 0.000000 40 H 4.756833 4.301846 4.962571 2.478178 0.000000 41 H 8.187375 8.734849 9.995736 7.248832 5.381704 42 H 11.086743 12.184401 13.836717 11.499531 9.446280 43 H 9.712744 11.112646 13.068068 11.481072 9.189780 44 H 5.969013 7.012581 8.966086 8.252748 6.073873 45 H 4.769175 5.426200 7.242992 6.626379 4.572895 46 H 5.815102 6.862366 8.426550 6.310657 3.969476 47 H 5.433225 7.012661 8.901405 7.516300 5.117798 48 H 6.732361 8.112307 9.908608 8.019888 5.635976 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952277 4.506310 0.000000 45 H 4.540447 7.163628 6.065943 1.773424 0.000000 46 H 3.524180 6.456839 6.094363 4.759447 4.398748 47 H 4.917289 6.927229 6.016205 4.914891 4.843463 48 H 3.562540 5.190031 4.588574 4.421627 4.744384 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593042913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049068817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000024 -0.000006 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2927 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3132 1475. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000238 -0.000003115 -0.000001945 2 9 -0.000000485 -0.000001494 -0.000000937 3 9 0.000002211 0.000002868 0.000001363 4 8 0.000000636 0.000000813 0.000000198 5 7 -0.000002088 0.000000752 0.000000786 6 7 -0.000002195 0.000001464 0.000001621 7 7 -0.000002966 0.000002295 0.000002144 8 7 0.000000457 -0.000000964 -0.000000622 9 7 0.000000033 0.000001767 0.000001124 10 6 -0.000002726 0.000002208 0.000001980 11 6 -0.000002252 0.000001282 0.000001383 12 6 -0.000001538 -0.000000529 0.000000063 13 6 0.000000226 -0.000000069 -0.000000104 14 6 0.000000793 -0.000001346 -0.000000986 15 6 0.000002392 -0.000001036 -0.000001178 16 6 0.000000384 -0.000001627 -0.000001188 17 6 -0.000000460 -0.000002653 -0.000001707 18 6 -0.000000048 -0.000001454 -0.000001018 19 6 -0.000000122 0.000001277 0.000000625 20 6 0.000000006 -0.000000821 -0.000000464 21 6 -0.000000727 -0.000001248 -0.000000619 22 6 -0.000000471 -0.000000695 -0.000000300 23 6 -0.000000074 0.000000568 0.000000378 24 6 0.000000735 0.000000943 0.000000651 25 6 0.000000815 0.000000249 0.000000081 26 6 0.000000524 0.000000258 0.000000124 27 6 0.000001307 0.000001396 0.000000596 28 6 0.000001499 0.000001772 0.000000874 29 6 0.000001203 0.000001081 0.000000421 30 6 0.000000556 -0.000000059 -0.000000185 31 6 0.000000121 -0.000000393 -0.000000314 32 1 -0.000003048 0.000003072 0.000002660 33 1 -0.000002295 0.000000779 0.000001052 34 1 0.000000503 0.000000446 0.000000260 35 1 0.000000360 -0.000001938 -0.000001355 36 1 -0.000000704 -0.000003321 -0.000002005 37 1 -0.000001384 -0.000002052 -0.000001058 38 1 -0.000001322 -0.000000906 -0.000000354 39 1 0.000001300 0.000001830 0.000000906 40 1 0.000001297 0.000000642 0.000000099 41 1 0.000001512 0.000001969 0.000000959 42 1 0.000001447 0.000001388 0.000000599 43 1 0.000000217 -0.000000650 -0.000000467 44 1 -0.000001853 -0.000000981 -0.000000286 45 1 -0.000001727 -0.000000638 0.000000020 46 1 0.000002758 -0.000000372 -0.000000856 47 1 0.000002763 -0.000001902 -0.000001854 48 1 0.000002668 -0.000000855 -0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000058 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= -1.36D-12 DEPred=-7.87D-12 R= 1.73D-01 Trust test= 1.73D-01 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 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 --- 0.00247 0.00315 0.00334 0.00452 0.00790 Eigenvalues --- 0.00868 0.01008 0.01415 0.01539 0.01650 Eigenvalues --- 0.01806 0.01894 0.02044 0.02064 0.02125 Eigenvalues --- 0.02135 0.02156 0.02171 0.02178 0.02191 Eigenvalues --- 0.02196 0.02204 0.02216 0.02219 0.02228 Eigenvalues --- 0.02233 0.02243 0.02245 0.02285 0.02438 Eigenvalues --- 0.02480 0.02556 0.03123 0.03300 0.04583 Eigenvalues --- 0.04794 0.04866 0.05157 0.05476 0.05543 Eigenvalues --- 0.05641 0.06010 0.06385 0.06696 0.06874 Eigenvalues --- 0.07539 0.08456 0.08477 0.09419 0.12457 Eigenvalues --- 0.14845 0.15625 0.15715 0.15906 0.15996 Eigenvalues --- 0.15998 0.16002 0.16003 0.16004 0.16011 Eigenvalues --- 0.16018 0.16047 0.16166 0.16763 0.18606 Eigenvalues --- 0.19262 0.19948 0.20800 0.22041 0.22144 Eigenvalues --- 0.22636 0.22949 0.23375 0.23595 0.23935 Eigenvalues --- 0.24246 0.24710 0.24913 0.24973 0.25015 Eigenvalues --- 0.25143 0.25342 0.25802 0.25849 0.26738 Eigenvalues --- 0.27933 0.29351 0.30129 0.30238 0.30446 Eigenvalues --- 0.31386 0.33296 0.34418 0.34487 0.34533 Eigenvalues --- 0.34645 0.34712 0.34894 0.34973 0.35298 Eigenvalues --- 0.35360 0.35387 0.35429 0.35436 0.35469 Eigenvalues --- 0.35725 0.35915 0.35940 0.36522 0.36914 Eigenvalues --- 0.40351 0.41230 0.41824 0.42023 0.42306 Eigenvalues --- 0.43027 0.43746 0.45365 0.46088 0.46335 Eigenvalues --- 0.46554 0.46908 0.46976 0.47086 0.47393 Eigenvalues --- 0.47778 0.47868 0.49024 0.50793 0.52336 Eigenvalues --- 0.52524 0.53843 0.54186 0.55823 0.59382 Eigenvalues --- 0.64101 0.67538 1.26569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.81174757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47209984D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 -0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 -0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91084 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 0.00000 0.00000 1.98188 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.201164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981723 6.703363 2 9 0 -2.019126 10.795478 2.824706 3 9 0 2.458114 9.483331 0.049528 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084607 11.154928 5.098721 6 7 0 2.103598 10.869118 5.935399 7 7 0 2.711640 12.476450 4.463110 8 7 0 -0.528919 7.361614 6.475421 9 7 0 3.815433 4.270359 11.915543 10 6 0 3.051746 11.688498 5.515754 11 6 0 1.465371 12.105478 4.226609 12 6 0 -0.144992 10.402893 5.142851 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387788 8.320200 4.370313 15 6 0 -1.375311 7.097882 3.445199 16 6 0 -1.519083 7.872600 5.797875 17 6 0 -2.201535 7.295841 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017119 4.742022 11.213144 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089548 6.420103 10.051926 22 6 0 0.857736 5.856865 10.892159 23 6 0 2.035654 5.320761 10.350528 24 6 0 2.253385 5.355755 8.965934 25 6 0 1.296604 5.918266 8.134722 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200301 9.326770 2.029631 28 6 0 1.345777 9.805292 0.735367 29 6 0 0.387847 10.604200 0.126934 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898596 10.448954 2.144233 32 1 0 4.022040 11.722466 5.992456 33 1 0 0.810981 12.491650 3.458173 34 1 0 0.855569 7.946880 5.349864 35 1 0 -2.243421 8.954070 4.123286 36 1 0 -2.739600 7.103064 8.977559 37 1 0 -0.985837 6.854455 10.483510 38 1 0 0.697929 5.836717 11.965260 39 1 0 3.166176 4.940325 8.551263 40 1 0 1.456529 5.940787 7.062117 41 1 0 1.970601 8.710541 2.476551 42 1 0 0.536256 10.961496 -0.886371 43 1 0 -1.537080 11.549960 0.426747 44 1 0 -0.973300 11.057944 4.870499 45 1 0 -0.280341 10.077080 6.175393 46 1 0 -0.495811 6.482831 3.648751 47 1 0 -2.271328 6.491205 3.599227 48 1 0 -1.345526 7.410960 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890315 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241398 4.795003 0.000000 5 N 5.412413 3.864389 5.493188 2.824620 0.000000 6 N 5.910259 5.165141 6.057192 3.048399 1.349096 7 N 7.602416 5.281116 5.338797 4.407892 2.190356 8 N 2.553866 5.228754 7.397037 2.729888 4.346033 9 N 9.345298 12.619928 13.031489 8.923524 10.065971 10 C 7.191940 5.809731 5.924086 3.986396 2.080445 11 C 6.560651 3.977833 5.030826 3.744491 1.345030 12 C 4.052733 3.006709 5.793418 2.422943 1.442018 13 C 4.016825 2.878996 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900256 2.441304 3.831318 15 C 3.744723 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247552 17 C 1.715163 6.299908 9.521808 4.943127 5.870293 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505389 12.141615 7.890483 9.068966 20 C 3.980243 7.582667 9.428238 4.687316 5.980280 21 C 4.700863 8.666019 10.766704 6.000063 6.952082 22 C 6.075454 9.886862 11.544485 6.878649 7.853972 23 C 6.760070 10.151441 11.118276 6.680706 7.907179 24 C 6.290420 9.249844 9.827569 5.533098 7.067658 25 C 4.973107 7.935839 8.912304 4.403717 6.056804 26 C 5.254105 2.376366 3.627590 2.356926 2.961217 27 C 6.423441 3.626838 2.351045 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620508 2.355493 4.945423 5.050489 30 C 6.924630 2.347068 3.613778 4.796094 4.634354 31 C 5.592080 1.355991 4.072803 3.683832 3.627739 32 H 7.984316 6.884013 6.540488 4.705184 3.122399 33 H 6.735180 3.359730 4.835483 4.234699 2.133798 34 H 4.082473 4.770200 5.746512 0.978423 3.226004 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211838 10.601493 6.004569 6.788781 37 H 4.427233 8.675058 11.297778 6.503504 7.195607 38 H 6.777359 10.748089 12.584940 7.897609 8.693805 39 H 7.115854 9.693484 9.665390 5.728352 7.407717 40 H 4.910987 7.321465 7.920176 3.569736 5.583952 41 H 6.562220 4.515097 2.593322 2.247236 3.692667 42 H 8.885881 4.508840 2.598926 5.990174 6.013271 43 H 7.365883 2.559652 4.513849 5.766150 5.371837 44 H 4.112569 2.312554 6.123379 3.364487 2.072793 45 H 3.470339 3.842730 6.736312 2.720303 2.045498 46 H 4.222265 4.647415 5.539231 2.601402 5.140878 47 H 3.518840 4.380668 6.627277 3.931908 5.938105 48 H 4.645734 3.477142 4.927389 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418637 6.380609 0.000000 9 N 9.068414 11.139886 7.617360 0.000000 10 C 1.321541 1.358160 5.697724 9.826968 0.000000 11 C 2.203607 1.321642 5.615924 11.226379 2.086229 12 C 2.429332 3.594723 3.342532 9.958027 3.465685 13 C 3.269802 4.340615 2.936963 9.934407 4.233514 14 C 4.597418 5.838522 2.467392 10.020240 5.689194 15 C 5.703168 6.831421 3.157243 10.328865 6.705206 16 C 4.703387 6.393438 1.304071 8.880263 5.960969 17 C 5.984674 7.994716 2.304952 7.760335 7.305169 18 C 5.194361 7.310564 1.376132 6.856445 6.497380 19 C 8.138207 10.270231 6.471681 1.163244 8.984151 20 C 5.559813 7.790018 2.454844 5.389723 6.779435 21 C 6.445884 8.704071 3.724362 4.831495 7.628930 22 C 7.158514 9.412148 4.867716 3.508887 8.229663 23 C 7.090997 9.290992 5.075290 2.592341 8.059501 24 C 6.293151 8.437400 4.238790 3.509740 7.255671 25 C 5.477152 7.648061 2.858158 4.832670 6.575340 26 C 3.964578 4.233876 4.395560 11.256471 4.548121 27 C 4.295324 4.257517 5.159176 11.407781 4.599855 28 C 5.361563 4.785054 6.514160 12.717352 5.413769 29 C 6.062363 5.263816 7.187358 13.814384 6.108309 30 C 5.833134 5.240326 6.663799 13.698329 6.068675 31 C 4.854137 4.745707 5.331747 12.485015 5.339366 32 H 2.100447 2.150474 6.321512 9.521531 1.081604 33 H 3.231117 2.150031 6.100524 12.171420 3.146382 34 H 3.231084 4.974770 1.877824 8.086145 4.341707 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847953 8.886481 3.348828 7.721685 8.157818 37 H 6.807896 9.029030 4.065804 5.637417 8.021761 38 H 7.978733 10.218774 5.828275 3.489238 9.021082 39 H 6.566765 8.585615 4.881136 3.491242 7.400355 40 H 5.096728 7.144580 2.510969 5.648938 6.162153 41 H 4.079310 4.321762 4.904913 10.593073 4.390200 42 H 7.000117 5.970288 8.263761 14.812607 6.916894 43 H 6.638021 5.933147 7.425974 14.616239 6.853795 44 H 3.261437 3.969497 4.054147 10.892012 4.124919 45 H 2.523506 4.200100 2.743277 9.134698 3.759601 46 H 5.587951 6.846487 2.960308 9.582365 6.570375 47 H 6.615421 7.835778 3.473628 10.542387 7.682451 48 H 6.030450 6.810521 4.158382 11.272828 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160555 4.732102 4.781803 3.914735 4.692341 18 C 6.613923 4.330551 4.227248 3.662228 4.346128 19 C 10.268402 8.882165 8.852262 8.889932 9.229544 20 C 7.312350 5.297711 5.226335 4.916486 5.464771 21 C 8.287073 6.321765 6.462864 6.129969 6.764718 22 C 9.156634 7.397728 7.523692 7.324266 7.872982 23 C 9.157510 7.596261 7.556288 7.515288 7.904202 24 C 8.284982 6.770656 6.533836 6.570069 6.832347 25 C 7.320070 5.580445 5.285003 5.210185 5.524695 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552210 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784424 4.698678 29 C 4.496913 5.048154 4.346782 5.135738 5.139443 30 C 4.208228 4.366492 3.844375 4.425791 4.667765 31 C 3.559313 3.092208 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593406 7.550278 33 H 1.080671 2.848672 3.522508 4.802872 5.820032 34 H 4.350575 2.660070 1.921380 2.476194 3.053747 35 H 4.867976 2.746271 2.170260 1.093125 2.158437 36 H 8.079446 5.685583 5.840668 4.953335 5.698098 37 H 8.528217 6.466922 6.754106 6.299298 7.053281 38 H 9.988646 8.252620 8.483748 8.258397 8.858911 39 H 8.540187 7.240218 6.881398 7.045742 7.166035 40 H 6.785543 5.114571 4.578955 4.582308 4.737118 41 H 3.852734 3.801176 2.722401 3.875239 3.838499 42 H 5.321139 6.093247 5.431090 6.189598 6.110982 43 H 4.874656 5.049288 4.694474 5.099544 5.381284 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751615 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712259 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531964 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716515 10.204963 6.706512 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756441 8.695976 29 C 6.577051 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200838 7.933889 12.644179 9.045525 31 C 4.513503 6.829045 6.574371 11.408200 7.713343 32 H 6.750065 7.912177 7.014558 8.774511 7.084406 33 H 5.677942 7.566262 7.154219 11.183172 8.003301 34 H 2.417685 4.136964 3.113551 7.022924 3.710321 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673415 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763864 8.638426 13.543822 9.826003 44 H 3.362190 5.082792 4.954846 9.800176 6.064187 45 H 2.556704 3.870136 3.483910 8.044565 4.413732 46 H 2.756316 4.798900 4.170232 8.520043 5.051937 47 H 2.703364 4.533282 4.421760 9.433930 5.597709 48 H 3.435156 5.727178 5.397663 10.191037 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969129 9.001200 8.951523 7.851816 6.651568 27 C 8.629579 9.523760 9.272715 8.061653 6.992804 28 C 10.015884 10.908194 10.631946 9.400233 8.358340 29 C 10.781467 11.774891 11.625484 10.447695 9.322472 30 C 10.267535 11.364184 11.378696 10.293608 9.075452 31 C 8.911667 10.034849 10.111946 9.078065 7.825088 32 H 7.842162 8.271952 7.995020 7.246014 6.760624 33 H 9.008452 9.964271 10.021279 9.128908 8.081789 34 H 5.033257 5.923276 5.770246 4.663023 3.473503 35 H 6.797715 8.063963 8.383911 7.524651 6.151383 36 H 2.939979 4.261400 5.278702 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955691 8.572884 7.310721 6.345547 42 H 11.860111 12.841121 12.662306 11.464763 10.363032 43 H 11.002493 12.152009 12.249440 11.209528 9.957843 44 H 7.009834 8.164821 8.485269 7.726516 6.497993 45 H 5.332672 6.430655 6.739299 6.041341 4.860192 46 H 6.416357 7.395329 7.257585 6.091044 4.863684 47 H 6.811941 7.961174 8.093213 7.110824 5.799062 48 H 7.819025 8.911515 8.890395 7.765935 6.489641 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422689 6.202816 6.990151 7.062974 33 H 3.023753 3.494105 3.862149 3.852098 3.419342 34 H 3.192816 3.612047 4.998759 5.878700 5.632392 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271917 8.291043 9.587809 10.018605 9.198270 37 H 8.272820 9.075220 10.448453 11.099832 10.460964 38 H 9.976798 10.542750 11.928110 12.766010 12.310993 39 H 8.078126 8.101682 9.384562 10.524634 10.513308 40 H 5.842191 6.070951 7.414474 8.425334 8.267206 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903731 4.955806 4.027123 45 H 3.453104 4.465715 5.684366 6.108043 5.412635 46 H 3.330249 3.685964 4.787275 5.492698 5.259215 47 H 4.009713 4.749344 5.680521 6.003729 5.435137 48 H 2.665282 3.207411 3.967532 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428717 4.969358 4.922948 0.000000 35 H 2.821326 7.100269 4.720829 3.481762 0.000000 36 H 7.828066 8.716048 8.491590 5.176624 5.218849 37 H 9.081386 8.303369 9.184873 5.562238 6.814863 38 H 10.966959 9.020318 10.801455 6.945581 8.936777 39 H 9.376428 7.299140 9.407923 4.962584 8.061072 40 H 7.075010 6.415125 7.504595 2.705064 5.604127 41 H 3.371173 5.063761 4.074934 3.175280 4.530897 42 H 3.392059 7.749066 4.614316 6.934011 6.070670 43 H 2.137670 7.868335 3.948381 6.553170 4.571866 44 H 2.794454 5.162732 2.689580 3.640504 2.568622 45 H 4.095215 4.609907 3.795315 2.551381 3.053847 46 H 4.260979 7.304636 6.152229 2.619819 3.063715 47 H 4.434543 8.526436 6.747286 3.867971 2.518158 48 H 3.081186 7.766450 5.620254 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324947 0.000000 38 H 4.727219 2.463015 0.000000 39 H 6.303758 4.963536 4.307103 0.000000 40 H 4.756817 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734814 9.995707 7.248866 5.381748 42 H 11.086742 12.184365 13.836687 11.499562 9.446316 43 H 9.712740 11.112611 13.068041 11.481100 9.189812 44 H 5.968989 7.012515 8.966039 8.252791 6.073924 45 H 4.769157 5.426132 7.242945 6.626424 4.572955 46 H 5.815108 6.862373 8.426553 6.310634 3.969447 47 H 5.433241 7.012688 8.901424 7.516272 5.117762 48 H 6.732369 8.112310 9.908609 8.019872 5.635959 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952278 4.506313 0.000000 45 H 4.540441 7.163626 6.065946 1.773425 0.000000 46 H 3.524192 6.456852 6.094370 4.759445 4.398747 47 H 4.917297 6.927238 6.016207 4.914887 4.843466 48 H 3.562546 5.190041 4.588580 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594266976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050292726 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000033 0.000009 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2023 1020. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3617 722. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000317 -0.000003063 -0.000001985 2 9 -0.000000420 -0.000001533 -0.000000886 3 9 0.000002271 0.000002831 0.000001322 4 8 0.000000644 0.000000757 0.000000522 5 7 -0.000001923 0.000000632 0.000001150 6 7 -0.000002550 0.000001590 0.000001114 7 7 -0.000002480 0.000002353 0.000001946 8 7 0.000000239 -0.000000849 -0.000000865 9 7 0.000000073 0.000001731 0.000001156 10 6 -0.000002774 0.000002219 0.000002360 11 6 -0.000002793 0.000000914 0.000001432 12 6 -0.000001232 -0.000000164 0.000000084 13 6 -0.000000016 -0.000000072 -0.000000189 14 6 0.000000773 -0.000001205 -0.000001007 15 6 0.000002338 -0.000001099 -0.000001255 16 6 0.000000634 -0.000001770 -0.000001051 17 6 -0.000000389 -0.000002700 -0.000001598 18 6 0.000000141 -0.000001506 -0.000001004 19 6 -0.000000056 0.000001259 0.000000715 20 6 -0.000000008 -0.000000817 -0.000000567 21 6 -0.000000772 -0.000001252 -0.000000659 22 6 -0.000000845 -0.000000578 -0.000000204 23 6 0.000000181 0.000000437 0.000000371 24 6 0.000000765 0.000001006 0.000000470 25 6 0.000000669 0.000000374 0.000000027 26 6 0.000000585 0.000000257 -0.000000011 27 6 0.000001092 0.000001411 0.000000766 28 6 0.000001523 0.000001768 0.000000852 29 6 0.000001217 0.000001072 0.000000369 30 6 0.000000419 -0.000000040 -0.000000057 31 6 0.000000272 -0.000000493 -0.000000248 32 1 -0.000002996 0.000003086 0.000002676 33 1 -0.000002282 0.000000865 0.000000969 34 1 0.000000628 0.000000473 0.000000103 35 1 0.000000395 -0.000001990 -0.000001356 36 1 -0.000000815 -0.000003312 -0.000001953 37 1 -0.000001383 -0.000002141 -0.000001052 38 1 -0.000001352 -0.000000957 -0.000000301 39 1 0.000001359 0.000001871 0.000000888 40 1 0.000001344 0.000000679 0.000000164 41 1 0.000001504 0.000001988 0.000000920 42 1 0.000001462 0.000001397 0.000000546 43 1 0.000000214 -0.000000632 -0.000000480 44 1 -0.000001831 -0.000001036 -0.000000212 45 1 -0.000001726 -0.000000671 -0.000000146 46 1 0.000002755 -0.000000357 -0.000000858 47 1 0.000002795 -0.000001874 -0.000001842 48 1 0.000002667 -0.000000863 -0.000001137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000067 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= 2.50D-11 DEPred=-2.20D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00258 0.00264 0.00322 0.00424 0.00829 Eigenvalues --- 0.00865 0.01011 0.01404 0.01553 0.01651 Eigenvalues --- 0.01806 0.01894 0.02044 0.02064 0.02125 Eigenvalues --- 0.02136 0.02156 0.02171 0.02177 0.02191 Eigenvalues --- 0.02196 0.02204 0.02217 0.02219 0.02227 Eigenvalues --- 0.02232 0.02243 0.02245 0.02286 0.02442 Eigenvalues --- 0.02479 0.02556 0.03123 0.03302 0.04583 Eigenvalues --- 0.04794 0.04856 0.05156 0.05483 0.05547 Eigenvalues --- 0.05640 0.06010 0.06349 0.06706 0.06859 Eigenvalues --- 0.07698 0.08461 0.08480 0.09419 0.12499 Eigenvalues --- 0.15005 0.15645 0.15770 0.15912 0.15996 Eigenvalues --- 0.16000 0.16002 0.16002 0.16008 0.16013 Eigenvalues --- 0.16020 0.16051 0.16168 0.16816 0.18593 Eigenvalues --- 0.19283 0.19966 0.20682 0.22042 0.22154 Eigenvalues --- 0.22617 0.22952 0.23383 0.23594 0.23944 Eigenvalues --- 0.24275 0.24712 0.24920 0.24980 0.25011 Eigenvalues --- 0.25145 0.25351 0.25815 0.25866 0.26770 Eigenvalues --- 0.27898 0.29361 0.30121 0.30257 0.30450 Eigenvalues --- 0.31483 0.33312 0.34421 0.34488 0.34538 Eigenvalues --- 0.34648 0.34703 0.34899 0.34981 0.35298 Eigenvalues --- 0.35361 0.35388 0.35426 0.35437 0.35467 Eigenvalues --- 0.35726 0.35919 0.35939 0.36518 0.36933 Eigenvalues --- 0.40354 0.41199 0.41840 0.42125 0.42306 Eigenvalues --- 0.43071 0.43662 0.45366 0.46157 0.46343 Eigenvalues --- 0.46579 0.46957 0.47010 0.47139 0.47408 Eigenvalues --- 0.47778 0.47873 0.49122 0.50794 0.52288 Eigenvalues --- 0.52568 0.53822 0.54207 0.55879 0.59427 Eigenvalues --- 0.64368 0.67584 1.26548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-8.06834540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47263 0.52737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 -0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 -0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 -0.00000 0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 -0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 -0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 -0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 -0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 -0.00000 0.00000 2.93714 R19 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 -0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 -0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 0.00000 0.00000 -0.00000 0.00000 2.89693 R24 2.83806 -0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 0.00000 2.06425 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 -0.00000 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D115 -0.00096 0.00000 -0.00000 0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 -0.00000 0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 -0.00000 0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 -0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 -0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 0.00000 -0.00971 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=-2.222648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995852 7.981718 6.703363 2 9 0 -2.019125 10.795486 2.824708 3 9 0 2.458103 9.483318 0.049520 4 8 0 1.048857 8.394395 4.501522 5 7 0 1.084613 11.154926 5.098722 6 7 0 2.103598 10.869114 5.935407 7 7 0 2.711659 12.476431 4.463110 8 7 0 -0.528920 7.361620 6.475423 9 7 0 3.815438 4.270371 11.915545 10 6 0 3.051755 11.688485 5.515761 11 6 0 1.465389 12.105467 4.226606 12 6 0 -0.144989 10.402897 5.142849 13 6 0 -0.085088 9.167214 4.201969 14 6 0 -1.387790 8.320205 4.370315 15 6 0 -1.375318 7.097888 3.445200 16 6 0 -1.519084 7.872604 5.797877 17 6 0 -2.201538 7.295835 8.059981 18 6 0 -0.887852 7.036259 7.763464 19 6 0 3.017123 4.742032 11.213145 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089563 6.420075 10.051923 22 6 0 0.857722 5.856841 10.892157 23 6 0 2.035656 5.320768 10.350529 24 6 0 2.253402 5.355791 8.965939 25 6 0 1.296619 5.918299 8.134726 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200295 9.326765 2.029627 28 6 0 1.345769 9.805285 0.735361 29 6 0 0.387840 10.604195 0.126930 30 6 0 -0.755480 10.928779 0.851345 31 6 0 -0.898598 10.448957 2.144233 32 1 0 4.022046 11.722449 5.992468 33 1 0 0.811006 12.491638 3.458163 34 1 0 0.855567 7.946883 5.349864 35 1 0 -2.243423 8.954077 4.123290 36 1 0 -2.739605 7.103054 8.977556 37 1 0 -0.985865 6.854402 10.483507 38 1 0 0.697904 5.836670 11.965256 39 1 0 3.166205 4.940385 8.551269 40 1 0 1.456556 5.940841 7.062123 41 1 0 1.970594 8.710534 2.476546 42 1 0 0.536248 10.961488 -0.886376 43 1 0 -1.537083 11.549962 0.426747 44 1 0 -0.973294 11.057952 4.870497 45 1 0 -0.280341 10.077085 6.175392 46 1 0 -0.495817 6.482836 3.648749 47 1 0 -2.271335 6.491212 3.599231 48 1 0 -1.345535 7.410966 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890321 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412422 3.864392 5.493195 2.824616 0.000000 6 N 5.910262 5.165144 6.057209 3.048400 1.349096 7 N 7.602424 5.281123 5.338801 4.407880 2.190356 8 N 2.553866 5.228754 7.397036 2.729888 4.346029 9 N 9.345299 12.619927 13.031490 8.923524 10.065961 10 C 7.191944 5.809736 5.924102 3.986391 2.080445 11 C 6.560663 3.977839 5.030824 3.744480 1.345030 12 C 4.052743 3.006707 5.793420 2.422942 1.442018 13 C 4.016829 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744718 3.804172 5.649428 2.945058 5.024435 16 C 1.735699 4.199168 7.173286 2.923546 4.247552 17 C 1.715163 6.299913 9.521807 4.943129 5.870300 18 C 2.541923 6.308952 8.757193 4.029347 5.287238 19 C 8.184716 11.505389 12.141616 7.890483 9.068957 20 C 3.980243 7.582668 9.428238 4.687317 5.980278 21 C 4.700862 8.666029 10.766714 6.000074 6.952100 22 C 6.075454 9.886870 11.544494 6.878658 7.853985 23 C 6.760071 10.151442 11.118277 6.680707 7.907171 24 C 6.290422 9.249836 9.827558 5.533088 7.067630 25 C 4.973109 7.935830 8.912293 4.403704 6.056776 26 C 5.254108 2.376366 3.627590 2.356926 2.961221 27 C 6.423441 3.626838 2.351046 2.646226 3.574199 28 C 7.602111 4.082693 1.345856 4.032708 4.574784 29 C 7.847052 3.620508 2.355493 4.945423 5.050496 30 C 6.924633 2.347068 3.613778 4.796094 4.634360 31 C 5.592084 1.355991 4.072803 3.683831 3.627744 32 H 7.984317 6.884019 6.540509 4.705180 3.122399 33 H 6.735195 3.359738 4.835470 4.234687 2.133798 34 H 4.082475 4.770199 5.746512 0.978423 3.225999 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211842 10.601493 6.004572 6.788789 37 H 4.427231 8.675077 11.297796 6.503523 7.195644 38 H 6.777358 10.748102 12.584955 7.897623 8.693830 39 H 7.115856 9.693470 9.665371 5.728333 7.407673 40 H 4.910990 7.321449 7.920154 3.569709 5.583902 41 H 6.562220 4.515097 2.593322 2.247236 3.692671 42 H 8.885882 4.508840 2.598926 5.990174 6.013279 43 H 7.365886 2.559652 4.513849 5.766150 5.371843 44 H 4.112584 2.312553 6.123379 3.364487 2.072794 45 H 3.470347 3.842726 6.736315 2.720304 2.045497 46 H 4.222260 4.647414 5.539223 2.601403 5.140876 47 H 3.518831 4.380670 6.627271 3.931908 5.938105 48 H 4.645728 3.477142 4.927384 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418629 6.380600 0.000000 9 N 9.068399 11.139863 7.617361 0.000000 10 C 1.321541 1.358161 5.697713 9.826946 0.000000 11 C 2.203606 1.321642 5.615918 11.226364 2.086229 12 C 2.429331 3.594723 3.342532 9.958025 3.465685 13 C 3.269804 4.340611 2.936963 9.934407 4.233513 14 C 4.597417 5.838519 2.467393 10.020241 5.689192 15 C 5.703169 6.831416 3.157245 10.328869 6.705205 16 C 4.703383 6.393436 1.304070 8.880263 5.960965 17 C 5.984674 7.994721 2.304952 7.760335 7.305169 18 C 5.194357 7.310560 1.376132 6.856446 6.497374 19 C 8.138193 10.270210 6.471682 1.163244 8.984130 20 C 5.559805 7.790009 2.454844 5.389724 6.779424 21 C 6.445898 8.704087 3.724365 4.831495 7.628943 22 C 7.158524 9.412158 4.867718 3.508887 8.229671 23 C 7.090985 9.290974 5.075290 2.592341 8.059482 24 C 6.293115 8.437357 4.238788 3.509740 7.255625 25 C 5.477116 7.648020 2.858156 4.832670 6.575296 26 C 3.964586 4.233877 4.395560 11.256471 4.548127 27 C 4.295337 4.257518 5.159175 11.407781 4.599865 28 C 5.361578 4.785059 6.514159 12.717352 5.413784 29 C 6.062377 5.263825 7.187358 13.814384 6.108324 30 C 5.833144 5.240336 6.663798 13.698329 6.068687 31 C 4.854144 4.745714 5.331747 12.485015 5.339374 32 H 2.100448 2.150474 6.321501 9.521502 1.081605 33 H 3.231117 2.150031 6.100520 12.171407 3.146382 34 H 3.231079 4.974758 1.877824 8.086145 4.341698 35 H 5.084066 6.088949 3.317827 10.925481 6.120038 36 H 6.847955 8.886489 3.348829 7.721688 8.157821 37 H 6.807929 9.029068 4.065809 5.637416 8.021796 38 H 7.978756 10.218798 5.828278 3.489238 9.021105 39 H 6.566712 8.585549 4.881133 3.491242 7.400288 40 H 5.096669 7.144515 2.510964 5.648938 6.162086 41 H 4.079323 4.321758 4.904911 10.593073 4.390208 42 H 7.000132 5.970299 8.263760 14.812607 6.916912 43 H 6.638031 5.933160 7.425974 14.616238 6.853808 44 H 3.261435 3.969500 4.054150 10.892012 4.124919 45 H 2.523503 4.200100 2.743276 9.134698 3.759599 46 H 5.587951 6.846479 2.960311 9.582371 6.570371 47 H 6.615420 7.835775 3.473630 10.542391 7.682448 48 H 6.030454 6.810519 4.158384 11.272833 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501838 2.481117 17 C 7.160564 4.732112 4.781806 3.914735 4.692337 18 C 6.613923 4.330556 4.227250 3.662228 4.346127 19 C 10.268388 8.882164 8.852262 8.889933 9.229548 20 C 7.312346 5.297714 5.226337 4.916487 5.464772 21 C 8.287091 6.321783 6.462875 6.129972 6.764717 22 C 9.156646 7.397743 7.523702 7.324269 7.872982 23 C 9.157499 7.596261 7.556289 7.515289 7.904206 24 C 8.284948 6.770640 6.533826 6.570067 6.832354 25 C 7.320037 5.580429 5.284993 5.210183 5.524702 26 C 3.187388 2.502703 1.520221 2.534738 3.001854 27 C 3.552207 3.558089 2.529177 3.631827 3.688566 28 C 4.182575 4.690997 3.804189 4.784422 4.698674 29 C 4.496917 5.048155 4.346782 5.135736 5.139439 30 C 4.208234 4.366493 3.844374 4.425790 4.667762 31 C 3.559317 3.092208 2.557135 3.118707 3.626215 32 H 3.130729 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802871 5.820027 34 H 4.350564 2.660070 1.921380 2.476194 3.053750 35 H 4.867979 2.746271 2.170260 1.093125 2.158437 36 H 8.079458 5.685593 5.840672 4.953335 5.698093 37 H 8.528255 6.466955 6.754126 6.299304 7.053277 38 H 9.988671 8.252644 8.483762 8.258401 8.858909 39 H 8.540134 7.240191 6.881381 7.045739 7.166044 40 H 6.785488 5.114538 4.578933 4.582304 4.737130 41 H 3.852727 3.801178 2.722401 3.875237 3.838495 42 H 5.321144 6.093248 5.431090 6.189596 6.110977 43 H 4.874664 5.049288 4.694473 5.099544 5.381282 44 H 2.731128 1.090579 2.193337 2.813760 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773224 4.712259 3.507699 2.172657 1.092990 48 H 5.769082 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204963 6.706513 27 C 4.869221 7.215421 6.517949 10.423898 7.311293 28 C 6.129576 8.516500 7.877232 11.756441 8.695976 29 C 6.577050 8.976826 8.524917 12.813362 9.496713 30 C 5.864424 8.200841 7.933890 12.644179 9.045526 31 C 4.513503 6.829048 6.574373 11.408200 7.713344 32 H 6.750059 7.912175 7.014549 8.774484 7.084391 33 H 5.677945 7.566275 7.154222 11.183161 8.003300 34 H 2.417686 4.136966 3.113553 7.022924 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611520 2.942010 37 H 4.824540 2.747035 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048372 9.604958 13.828767 10.569447 43 H 6.509403 8.763866 8.638428 13.543821 9.826004 44 H 3.362196 5.082805 4.954853 9.800177 6.064192 45 H 2.556705 3.870145 3.483915 8.044565 4.413735 46 H 2.756316 4.798897 4.170233 8.520049 5.051940 47 H 2.703363 4.533275 4.421757 9.433934 5.597708 48 H 3.435156 5.727174 5.397663 10.191042 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969139 9.001209 8.951523 7.851807 6.651558 27 C 8.629590 9.523769 9.272716 8.061643 6.992793 28 C 10.015895 10.908203 10.631946 9.400223 8.358330 29 C 10.781478 11.774900 11.625484 10.447686 9.322462 30 C 10.267545 11.364193 11.378696 10.293599 9.075443 31 C 8.911677 10.034858 10.111947 9.078056 7.825078 32 H 7.842173 8.271957 7.994996 7.245962 6.760576 33 H 9.008472 9.964286 10.021270 9.128878 8.081761 34 H 5.033267 5.923285 5.770247 4.663014 3.473491 35 H 6.797718 8.063966 8.383911 7.524649 6.151380 36 H 2.939974 4.261398 5.278704 5.289913 4.290118 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145172 1.084696 41 H 8.177823 8.955700 8.572885 7.310711 6.345536 42 H 11.860121 12.841130 12.662306 11.464753 10.363022 43 H 11.002503 12.152018 12.249440 11.209520 9.957834 44 H 7.009855 8.164838 8.485271 7.726503 6.497980 45 H 5.332693 6.430671 6.739301 6.041327 4.860175 46 H 6.416356 7.395330 7.257590 6.091054 4.863694 47 H 6.811933 7.961168 8.093216 7.110835 5.799073 48 H 7.819025 8.911516 8.890399 7.765942 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515600 5.422702 6.202834 6.990170 7.062989 33 H 3.023746 3.494092 3.862138 3.852093 3.419343 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101103 36 H 7.271920 8.291044 9.587810 10.018606 9.198273 37 H 8.272839 9.075238 10.448471 11.099851 10.460983 38 H 9.976812 10.542764 11.928125 12.766025 12.311007 39 H 8.078109 8.101664 9.384543 10.524616 10.513292 40 H 5.842170 6.070928 7.414453 8.425314 8.267187 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027121 45 H 3.453104 4.465717 5.684368 6.108044 5.412634 46 H 3.330246 3.685958 4.787268 5.492692 5.259211 47 H 4.009712 4.749340 5.680516 6.003725 5.435135 48 H 2.665281 3.207407 3.967527 4.284911 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375220 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428717 4.969349 4.922937 0.000000 35 H 2.821327 7.100268 4.720833 3.481762 0.000000 36 H 7.828069 8.716047 8.491606 5.176626 5.218848 37 H 9.081405 8.303402 9.184913 5.562254 6.814869 38 H 10.966973 9.020339 10.801482 6.945593 8.936781 39 H 9.376412 7.299064 9.407875 4.962568 8.061067 40 H 7.074991 6.415052 7.504545 2.705037 5.604121 41 H 3.371173 5.063773 4.074919 3.175280 4.530896 42 H 3.392059 7.749087 4.614312 6.934010 6.070669 43 H 2.137670 7.868349 3.948387 6.553170 4.571867 44 H 2.794453 5.162732 2.689585 3.640505 2.568625 45 H 4.095213 4.609905 3.795318 2.551381 3.053843 46 H 4.260976 7.304632 6.152220 2.619822 3.063714 47 H 4.434543 8.526434 6.747283 3.867973 2.518159 48 H 3.081184 7.766453 5.620248 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324934 0.000000 38 H 4.727213 2.463014 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756825 4.301846 4.962571 2.478179 0.000000 41 H 8.187374 8.734832 9.995721 7.248846 5.381724 42 H 11.086743 12.184384 13.836703 11.499544 9.446296 43 H 9.712743 11.112630 13.068055 11.481084 9.189795 44 H 5.969003 7.012551 8.966064 8.252767 6.073897 45 H 4.769168 5.426169 7.242970 6.626399 4.572923 46 H 5.815104 6.862369 8.426552 6.310647 3.969463 47 H 5.433232 7.012674 8.901414 7.516288 5.117782 48 H 6.732365 8.112309 9.908609 8.019881 5.635969 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952278 4.506311 0.000000 45 H 4.540444 7.163627 6.065945 1.773424 0.000000 46 H 3.524186 6.456845 6.094366 4.759447 4.398747 47 H 4.917293 6.927233 6.016206 4.914889 4.843464 48 H 3.562543 5.190036 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594163890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050189734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2796 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2772 367. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000214 -0.000003097 -0.000001967 2 9 -0.000000489 -0.000001517 -0.000000863 3 9 0.000002188 0.000002866 0.000001385 4 8 0.000000658 0.000000784 0.000000384 5 7 -0.000002076 0.000000837 0.000000866 6 7 -0.000002177 0.000001332 0.000001511 7 7 -0.000002992 0.000002236 0.000002088 8 7 0.000000463 -0.000000945 -0.000000671 9 7 0.000000066 0.000001737 0.000001152 10 6 -0.000002737 0.000002317 0.000002129 11 6 -0.000002299 0.000001237 0.000001235 12 6 -0.000001486 -0.000000398 0.000000088 13 6 0.000000153 -0.000000137 -0.000000110 14 6 0.000000796 -0.000001260 -0.000001005 15 6 0.000002351 -0.000001089 -0.000001232 16 6 0.000000321 -0.000001642 -0.000001212 17 6 -0.000000361 -0.000002676 -0.000001660 18 6 -0.000000051 -0.000001509 -0.000000915 19 6 -0.000000017 0.000001228 0.000000734 20 6 -0.000000035 -0.000000786 -0.000000560 21 6 -0.000000755 -0.000001242 -0.000000614 22 6 -0.000000699 -0.000000606 -0.000000224 23 6 0.000000018 0.000000520 0.000000351 24 6 0.000000759 0.000000961 0.000000507 25 6 0.000000755 0.000000301 0.000000041 26 6 0.000000535 0.000000287 0.000000073 27 6 0.000001255 0.000001403 0.000000609 28 6 0.000001531 0.000001785 0.000000795 29 6 0.000001199 0.000001059 0.000000448 30 6 0.000000531 -0.000000058 -0.000000168 31 6 0.000000192 -0.000000411 -0.000000341 32 1 -0.000003050 0.000003061 0.000002678 33 1 -0.000002268 0.000000773 0.000001068 34 1 0.000000554 0.000000472 0.000000187 35 1 0.000000374 -0.000001947 -0.000001361 36 1 -0.000000740 -0.000003308 -0.000002001 37 1 -0.000001378 -0.000002077 -0.000001061 38 1 -0.000001328 -0.000000917 -0.000000326 39 1 0.000001331 0.000001830 0.000000891 40 1 0.000001312 0.000000646 0.000000118 41 1 0.000001510 0.000001976 0.000000953 42 1 0.000001454 0.000001388 0.000000589 43 1 0.000000218 -0.000000646 -0.000000464 44 1 -0.000001850 -0.000001004 -0.000000258 45 1 -0.000001740 -0.000000671 -0.000000018 46 1 0.000002768 -0.000000367 -0.000000854 47 1 0.000002783 -0.000001879 -0.000001844 48 1 0.000002668 -0.000000851 -0.000001150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001387 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 0.000000025 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= -3.59D-11 DEPred=-2.22D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00246 0.00314 0.00339 0.00454 0.00798 Eigenvalues --- 0.00870 0.01008 0.01423 0.01543 0.01651 Eigenvalues --- 0.01806 0.01894 0.02044 0.02064 0.02125 Eigenvalues --- 0.02136 0.02155 0.02171 0.02178 0.02191 Eigenvalues --- 0.02196 0.02204 0.02216 0.02220 0.02229 Eigenvalues --- 0.02233 0.02243 0.02246 0.02285 0.02438 Eigenvalues --- 0.02481 0.02562 0.03126 0.03300 0.04583 Eigenvalues --- 0.04796 0.04867 0.05157 0.05474 0.05542 Eigenvalues --- 0.05641 0.06015 0.06386 0.06692 0.06872 Eigenvalues --- 0.07529 0.08455 0.08482 0.09414 0.12454 Eigenvalues --- 0.14821 0.15622 0.15727 0.15905 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16016 0.16048 0.16156 0.16759 0.18582 Eigenvalues --- 0.19274 0.19951 0.20814 0.22040 0.22145 Eigenvalues --- 0.22639 0.22951 0.23375 0.23597 0.23936 Eigenvalues --- 0.24265 0.24711 0.24908 0.24977 0.25007 Eigenvalues --- 0.25146 0.25358 0.25805 0.25849 0.26759 Eigenvalues --- 0.27896 0.29362 0.30140 0.30232 0.30444 Eigenvalues --- 0.31404 0.33302 0.34417 0.34481 0.34534 Eigenvalues --- 0.34645 0.34707 0.34897 0.34974 0.35298 Eigenvalues --- 0.35360 0.35387 0.35430 0.35435 0.35466 Eigenvalues --- 0.35724 0.35916 0.35942 0.36520 0.36958 Eigenvalues --- 0.40357 0.41181 0.41853 0.41980 0.42304 Eigenvalues --- 0.43030 0.43749 0.45365 0.46097 0.46304 Eigenvalues --- 0.46578 0.46924 0.46991 0.47113 0.47407 Eigenvalues --- 0.47786 0.47870 0.49009 0.50757 0.52202 Eigenvalues --- 0.52577 0.53870 0.54183 0.55825 0.59396 Eigenvalues --- 0.64118 0.67540 1.26488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.37140763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45860899D-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 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 -0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 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0.00000 0.00000 0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83546 0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 -0.00000 0.00000 0.00000 0.00000 -2.94220 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 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-0.00000 -0.00000 -3.13816 D30 0.93809 0.00000 0.00000 0.00001 0.00001 0.93810 D31 3.06082 0.00000 0.00000 0.00001 0.00001 3.06083 D32 -1.10929 0.00000 0.00000 0.00000 0.00000 -1.10928 D33 3.05992 0.00000 0.00000 0.00000 0.00000 3.05992 D34 -1.10054 0.00000 0.00000 0.00000 0.00000 -1.10054 D35 1.01254 0.00000 0.00000 0.00000 0.00000 1.01254 D36 -1.12491 0.00000 0.00000 0.00000 0.00000 -1.12491 D37 0.99782 0.00000 0.00000 0.00000 0.00000 0.99782 D38 3.11090 -0.00000 0.00000 0.00000 0.00000 3.11090 D39 -1.03830 -0.00000 0.00000 0.00000 0.00000 -1.03829 D40 1.08110 0.00000 0.00000 0.00000 0.00000 1.08110 D41 -3.13605 -0.00000 0.00000 0.00000 0.00000 -3.13605 D42 3.13007 -0.00000 0.00000 0.00000 0.00000 3.13007 D43 -1.03372 0.00000 0.00000 0.00000 0.00000 -1.03372 D44 1.03232 -0.00000 0.00000 0.00000 0.00000 1.03232 D45 1.03411 0.00000 0.00000 0.00000 0.00000 1.03411 D46 -3.12968 0.00000 0.00000 0.00000 0.00000 -3.12968 D47 -1.06364 0.00000 0.00000 0.00000 0.00000 -1.06364 D48 -0.03551 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0.00000 3.14067 D85 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 0.00000 0.00000 -0.00417 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-5.072845D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981725 6.703364 2 9 0 -2.019126 10.795478 2.824707 3 9 0 2.458113 9.483329 0.049527 4 8 0 1.048859 8.394394 4.501523 5 7 0 1.084607 11.154929 5.098720 6 7 0 2.103598 10.869119 5.935399 7 7 0 2.711640 12.476450 4.463109 8 7 0 -0.528919 7.361614 6.475422 9 7 0 3.815432 4.270357 11.915543 10 6 0 3.051747 11.688499 5.515753 11 6 0 1.465372 12.105478 4.226608 12 6 0 -0.144991 10.402893 5.142850 13 6 0 -0.085086 9.167211 4.201969 14 6 0 -1.387787 8.320200 4.370313 15 6 0 -1.375311 7.097882 3.445199 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201534 7.295843 8.059983 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017118 4.742020 11.213144 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089550 6.420098 10.051926 22 6 0 0.857734 5.856861 10.892159 23 6 0 2.035653 5.320760 10.350528 24 6 0 2.253386 5.355758 8.965935 25 6 0 1.296606 5.918270 8.134723 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200300 9.326769 2.029630 28 6 0 1.345776 9.805291 0.735366 29 6 0 0.387846 10.604199 0.126934 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898596 10.448953 2.144233 32 1 0 4.022040 11.722467 5.992455 33 1 0 0.810982 12.491650 3.458171 34 1 0 0.855569 7.946881 5.349865 35 1 0 -2.243421 8.954071 4.123286 36 1 0 -2.739600 7.103067 8.977560 37 1 0 -0.985841 6.854447 10.483510 38 1 0 0.697925 5.836709 11.965259 39 1 0 3.166179 4.940330 8.551264 40 1 0 1.456533 5.940794 7.062118 41 1 0 1.970601 8.710540 2.476551 42 1 0 0.536255 10.961494 -0.886372 43 1 0 -1.537081 11.549959 0.426747 44 1 0 -0.973300 11.057944 4.870498 45 1 0 -0.280341 10.077081 6.175393 46 1 0 -0.495811 6.482832 3.648751 47 1 0 -2.271328 6.491205 3.599228 48 1 0 -1.345526 7.410960 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412413 3.864389 5.493189 2.824620 0.000000 6 N 5.910258 5.165141 6.057193 3.048399 1.349096 7 N 7.602415 5.281115 5.338798 4.407891 2.190356 8 N 2.553866 5.228753 7.397038 2.729889 4.346034 9 N 9.345298 12.619928 13.031491 8.923525 10.065973 10 C 7.191939 5.809730 5.924087 3.986396 2.080445 11 C 6.560651 3.977833 5.030826 3.744491 1.345030 12 C 4.052732 3.006708 5.793418 2.422943 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744723 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199165 7.173287 2.923546 4.247552 17 C 1.715163 6.299908 9.521808 4.943127 5.870293 18 C 2.541923 6.308949 8.757194 4.029346 5.287238 19 C 8.184715 11.505389 12.141616 7.890483 9.068967 20 C 3.980243 7.582667 9.428239 4.687316 5.980281 21 C 4.700863 8.666020 10.766706 6.000065 6.952087 22 C 6.075454 9.886863 11.544487 6.878650 7.853976 23 C 6.760070 10.151441 11.118277 6.680707 7.907180 24 C 6.290420 9.249843 9.827568 5.533097 7.067657 25 C 4.973107 7.935837 8.912303 4.403715 6.056803 26 C 5.254105 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574778 29 C 7.847050 3.620508 2.355493 4.945424 5.050489 30 C 6.924629 2.347068 3.613778 4.796094 4.634354 31 C 5.592079 1.355991 4.072803 3.683832 3.627739 32 H 7.984315 6.884012 6.540490 4.705184 3.122399 33 H 6.735179 3.359730 4.835482 4.234699 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226005 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211837 10.601493 6.004569 6.788780 37 H 4.427232 8.675060 11.297781 6.503507 7.195614 38 H 6.777359 10.748091 12.584943 7.897611 8.693811 39 H 7.115854 9.693482 9.665388 5.728350 7.407714 40 H 4.910987 7.321463 7.920174 3.569733 5.583947 41 H 6.562220 4.515097 2.593322 2.247237 3.692668 42 H 8.885880 4.508840 2.598926 5.990174 6.013272 43 H 7.365882 2.559652 4.513849 5.766150 5.371837 44 H 4.112568 2.312553 6.123379 3.364487 2.072793 45 H 3.470338 3.842729 6.736313 2.720303 2.045498 46 H 4.222265 4.647414 5.539230 2.601402 5.140878 47 H 3.518840 4.380668 6.627277 3.931908 5.938105 48 H 4.645734 3.477142 4.927389 3.335227 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418638 6.380610 0.000000 9 N 9.068416 11.139888 7.617360 0.000000 10 C 1.321541 1.358161 5.697724 9.826971 0.000000 11 C 2.203607 1.321642 5.615924 11.226381 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269802 4.340615 2.936964 9.934407 4.233514 14 C 4.597418 5.838521 2.467392 10.020240 5.689194 15 C 5.703168 6.831420 3.157243 10.328864 6.705206 16 C 4.703387 6.393438 1.304071 8.880263 5.960969 17 C 5.984674 7.994715 2.304952 7.760335 7.305168 18 C 5.194362 7.310564 1.376132 6.856445 6.497381 19 C 8.138209 10.270233 6.471681 1.163244 8.984154 20 C 5.559814 7.790019 2.454844 5.389723 6.779437 21 C 6.445888 8.704076 3.724363 4.831495 7.628935 22 C 7.158518 9.412153 4.867716 3.508887 8.229668 23 C 7.090999 9.290994 5.075290 2.592341 8.059503 24 C 6.293150 8.437399 4.238790 3.509740 7.255669 25 C 5.477150 7.648059 2.858158 4.832670 6.575338 26 C 3.964579 4.233876 4.395560 11.256472 4.548121 27 C 4.295324 4.257518 5.159176 11.407782 4.599855 28 C 5.361563 4.785054 6.514160 12.717353 5.413770 29 C 6.062363 5.263816 7.187358 13.814385 6.108310 30 C 5.833134 5.240326 6.663798 13.698329 6.068675 31 C 4.854137 4.745707 5.331747 12.485016 5.339366 32 H 2.100448 2.150474 6.321513 9.521534 1.081604 33 H 3.231117 2.150031 6.100525 12.171422 3.146382 34 H 3.231084 4.974770 1.877824 8.086146 4.341707 35 H 5.084067 6.088946 3.317827 10.925481 6.120038 36 H 6.847953 8.886480 3.348828 7.721686 8.157817 37 H 6.807903 9.029037 4.065805 5.637416 8.021769 38 H 7.978740 10.218780 5.828276 3.489238 9.021089 39 H 6.566762 8.585611 4.881135 3.491242 7.400351 40 H 5.096722 7.144575 2.510968 5.648938 6.162148 41 H 4.079311 4.321763 4.904913 10.593074 4.390201 42 H 7.000118 5.970288 8.263761 14.812608 6.916895 43 H 6.638021 5.933147 7.425974 14.616239 6.853796 44 H 3.261437 3.969497 4.054148 10.892013 4.124919 45 H 2.523506 4.200100 2.743278 9.134699 3.759600 46 H 5.587951 6.846487 2.960307 9.582364 6.570375 47 H 6.615421 7.835778 3.473628 10.542386 7.682451 48 H 6.030450 6.810521 4.158382 11.272827 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160555 4.732102 4.781803 3.914735 4.692341 18 C 6.613923 4.330552 4.227248 3.662228 4.346128 19 C 10.268403 8.882167 8.852263 8.889932 9.229544 20 C 7.312351 5.297712 5.226336 4.916486 5.464770 21 C 8.287077 6.321768 6.462866 6.129969 6.764718 22 C 9.156638 7.397731 7.523694 7.324267 7.872981 23 C 9.157512 7.596262 7.556289 7.515288 7.904202 24 C 8.284981 6.770655 6.533835 6.570069 6.832347 25 C 7.320068 5.580444 5.285002 5.210184 5.524695 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552210 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784423 4.698678 29 C 4.496913 5.048154 4.346782 5.135737 5.139443 30 C 4.208228 4.366492 3.844374 4.425791 4.667765 31 C 3.559312 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157874 6.593406 7.550278 33 H 1.080671 2.848672 3.522508 4.802872 5.820032 34 H 4.350575 2.660071 1.921381 2.476194 3.053748 35 H 4.867976 2.746271 2.170260 1.093125 2.158437 36 H 8.079446 5.685582 5.840668 4.953335 5.698098 37 H 8.528223 6.466927 6.754109 6.299299 7.053280 38 H 9.988652 8.252625 8.483750 8.258398 8.858910 39 H 8.540184 7.240216 6.881396 7.045741 7.166035 40 H 6.785538 5.114568 4.578953 4.582308 4.737118 41 H 3.852734 3.801177 2.722401 3.875239 3.838499 42 H 5.321139 6.093247 5.431090 6.189597 6.110981 43 H 4.874656 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716516 10.204963 6.706513 27 C 4.869222 7.215420 6.517949 10.423899 7.311293 28 C 6.129577 8.516499 7.877232 11.756442 8.695976 29 C 6.577051 8.976825 8.524916 12.813363 9.496713 30 C 5.864424 8.200838 7.933889 12.644180 9.045525 31 C 4.513502 6.829044 6.574371 11.408201 7.713343 32 H 6.750065 7.912177 7.014559 8.774514 7.084407 33 H 5.677942 7.566262 7.154219 11.183174 8.003303 34 H 2.417685 4.136964 3.113551 7.022924 3.710321 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673415 3.409659 40 H 3.766228 4.026580 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048371 9.604957 13.828768 10.569447 43 H 6.509402 8.763863 8.638426 13.543822 9.826003 44 H 3.362190 5.082792 4.954846 9.800178 6.064188 45 H 2.556704 3.870136 3.483911 8.044566 4.413733 46 H 2.756316 4.798900 4.170232 8.520042 5.051937 47 H 2.703364 4.533282 4.421759 9.433929 5.597708 48 H 3.435156 5.727178 5.397663 10.191037 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969130 9.001201 8.951523 7.851815 6.651567 27 C 8.629581 9.523762 9.272716 8.061652 6.992803 28 C 10.015886 10.908196 10.631947 9.400232 8.358339 29 C 10.781469 11.774893 11.625484 10.447694 9.322471 30 C 10.267537 11.364186 11.378696 10.293607 9.075451 31 C 8.911668 10.034850 10.111947 9.078064 7.825086 32 H 7.842167 8.271957 7.995023 7.246013 6.760622 33 H 9.008456 9.964275 10.021280 9.128907 8.081788 34 H 5.033259 5.923278 5.770246 4.663022 3.473501 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177815 8.955693 8.572885 7.310721 6.345546 42 H 11.860112 12.841123 12.662307 11.464762 10.363031 43 H 11.002494 12.152011 12.249440 11.209527 9.957841 44 H 7.009837 8.164824 8.485270 7.726515 6.497991 45 H 5.332676 6.430658 6.739301 6.041340 4.860191 46 H 6.416356 7.395328 7.257584 6.091044 4.863685 47 H 6.811939 7.961172 8.093212 7.110824 5.799062 48 H 7.819025 8.911514 8.890395 7.765935 6.489641 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515593 5.422690 6.202817 6.990153 7.062975 33 H 3.023753 3.494104 3.862149 3.852098 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271917 8.291043 9.587809 10.018604 9.198269 37 H 8.272823 9.075223 10.448456 11.099835 10.460966 38 H 9.976800 10.542752 11.928112 12.766012 12.310995 39 H 8.078124 8.101680 9.384560 10.524632 10.513306 40 H 5.842188 6.070949 7.414472 8.425332 8.267203 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903731 4.955806 4.027122 45 H 3.453104 4.465715 5.684366 6.108043 5.412635 46 H 3.330249 3.685964 4.787274 5.492697 5.259215 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665282 3.207410 3.967532 4.284915 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428717 4.969358 4.922948 0.000000 35 H 2.821326 7.100269 4.720828 3.481762 0.000000 36 H 7.828065 8.716048 8.491590 5.176624 5.218849 37 H 9.081389 8.303377 9.184879 5.562240 6.814864 38 H 10.966961 9.020326 10.801461 6.945583 8.936778 39 H 9.376426 7.299136 9.407920 4.962582 8.061071 40 H 7.075007 6.415119 7.504590 2.705061 5.604126 41 H 3.371173 5.063763 4.074933 3.175280 4.530897 42 H 3.392059 7.749067 4.614315 6.934011 6.070669 43 H 2.137670 7.868335 3.948381 6.553170 4.571866 44 H 2.794454 5.162732 2.689580 3.640504 2.568622 45 H 4.095214 4.609907 3.795315 2.551381 3.053847 46 H 4.260978 7.304636 6.152229 2.619819 3.063715 47 H 4.434543 8.526436 6.747285 3.867971 2.518158 48 H 3.081186 7.766451 5.620253 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324945 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303759 4.963535 4.307103 0.000000 40 H 4.756819 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734817 9.995709 7.248864 5.381746 42 H 11.086742 12.184368 13.836690 11.499560 9.446313 43 H 9.712739 11.112614 13.068043 11.481098 9.189810 44 H 5.968989 7.012521 8.966043 8.252789 6.073921 45 H 4.769157 5.426138 7.242949 6.626422 4.572952 46 H 5.815108 6.862372 8.426552 6.310634 3.969448 47 H 5.433241 7.012686 8.901422 7.516272 5.117763 48 H 6.732369 8.112310 9.908608 8.019872 5.635960 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952278 4.506312 0.000000 45 H 4.540441 7.163626 6.065945 1.773424 0.000000 46 H 3.524192 6.456851 6.094370 4.759445 4.398747 47 H 4.917297 6.927237 6.016207 4.914886 4.843466 48 H 3.562545 5.190040 4.588580 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594271016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050296759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2288 2134. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1393 610. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000279 -0.000003090 -0.000001935 2 9 -0.000000488 -0.000001507 -0.000000880 3 9 0.000002206 0.000002849 0.000001371 4 8 0.000000681 0.000000790 0.000000407 5 7 -0.000002178 0.000000581 0.000000957 6 7 -0.000002287 0.000001491 0.000001469 7 7 -0.000002700 0.000002105 0.000002093 8 7 0.000000410 -0.000000936 -0.000000773 9 7 0.000000022 0.000001764 0.000001112 10 6 -0.000002775 0.000002435 0.000002053 11 6 -0.000002350 0.000001282 0.000001386 12 6 -0.000001376 -0.000000329 0.000000066 13 6 0.000000045 -0.000000117 -0.000000099 14 6 0.000000795 -0.000001249 -0.000001027 15 6 0.000002343 -0.000001089 -0.000001242 16 6 0.000000468 -0.000001685 -0.000001098 17 6 -0.000000387 -0.000002699 -0.000001649 18 6 -0.000000000 -0.000001463 -0.000000955 19 6 0.000000161 0.000001126 0.000000897 20 6 -0.000000010 -0.000000812 -0.000000541 21 6 -0.000000767 -0.000001243 -0.000000660 22 6 -0.000000903 -0.000000537 -0.000000188 23 6 0.000000036 0.000000518 0.000000297 24 6 0.000000775 0.000000998 0.000000369 25 6 0.000000683 0.000000351 0.000000025 26 6 0.000000567 0.000000247 0.000000071 27 6 0.000001226 0.000001384 0.000000658 28 6 0.000001524 0.000001801 0.000000779 29 6 0.000001209 0.000001051 0.000000437 30 6 0.000000502 -0.000000052 -0.000000134 31 6 0.000000200 -0.000000403 -0.000000352 32 1 -0.000003062 0.000003050 0.000002672 33 1 -0.000002324 0.000000820 0.000000988 34 1 0.000000565 0.000000464 0.000000149 35 1 0.000000378 -0.000001970 -0.000001357 36 1 -0.000000770 -0.000003310 -0.000001999 37 1 -0.000001368 -0.000002127 -0.000001056 38 1 -0.000001331 -0.000000954 -0.000000285 39 1 0.000001378 0.000001846 0.000000896 40 1 0.000001339 0.000000671 0.000000149 41 1 0.000001512 0.000001970 0.000000953 42 1 0.000001455 0.000001388 0.000000579 43 1 0.000000218 -0.000000643 -0.000000464 44 1 -0.000001849 -0.000001000 -0.000000228 45 1 -0.000001720 -0.000000680 -0.000000065 46 1 0.000002770 -0.000000364 -0.000000851 47 1 0.000002790 -0.000001872 -0.000001839 48 1 0.000002668 -0.000000853 -0.000001154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001388 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 0.000000035 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 45 DE= 3.27D-11 DEPred=-5.07D-12 R=-6.45D+00 Trust test=-6.45D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00294 0.00321 0.00431 0.00817 Eigenvalues --- 0.00865 0.01008 0.01416 0.01548 0.01652 Eigenvalues --- 0.01806 0.01894 0.02044 0.02064 0.02125 Eigenvalues --- 0.02136 0.02156 0.02171 0.02178 0.02191 Eigenvalues --- 0.02196 0.02204 0.02216 0.02220 0.02229 Eigenvalues --- 0.02232 0.02243 0.02245 0.02286 0.02440 Eigenvalues --- 0.02481 0.02562 0.03123 0.03307 0.04584 Eigenvalues --- 0.04795 0.04858 0.05157 0.05482 0.05544 Eigenvalues --- 0.05640 0.06014 0.06358 0.06700 0.06858 Eigenvalues --- 0.07626 0.08459 0.08468 0.09419 0.12491 Eigenvalues --- 0.14972 0.15630 0.15739 0.15909 0.15996 Eigenvalues --- 0.15998 0.16002 0.16002 0.16004 0.16011 Eigenvalues --- 0.16018 0.16049 0.16158 0.16810 0.18578 Eigenvalues --- 0.19286 0.19958 0.20742 0.22041 0.22152 Eigenvalues --- 0.22623 0.22954 0.23384 0.23595 0.23945 Eigenvalues --- 0.24282 0.24714 0.24908 0.24982 0.25005 Eigenvalues --- 0.25144 0.25365 0.25808 0.25853 0.26796 Eigenvalues --- 0.27914 0.29360 0.30147 0.30238 0.30452 Eigenvalues --- 0.31443 0.33313 0.34419 0.34482 0.34539 Eigenvalues --- 0.34647 0.34713 0.34899 0.34977 0.35297 Eigenvalues --- 0.35360 0.35387 0.35428 0.35436 0.35463 Eigenvalues --- 0.35725 0.35920 0.35942 0.36529 0.36971 Eigenvalues --- 0.40418 0.41235 0.41858 0.42086 0.42306 Eigenvalues --- 0.43057 0.43771 0.45366 0.46114 0.46299 Eigenvalues --- 0.46590 0.46910 0.46979 0.47097 0.47406 Eigenvalues --- 0.47781 0.47872 0.49048 0.50744 0.52285 Eigenvalues --- 0.52509 0.53833 0.54214 0.55835 0.59386 Eigenvalues --- 0.64205 0.67546 1.26502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.77835673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57164008D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 -0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 -0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91084 A25 1.90200 -0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91428 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 -0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 -0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 -0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 -0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 -0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00001 -0.00001 3.14089 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 -0.00000 -0.00000 -0.83546 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D11 3.13875 0.00000 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0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000027 0.000004 NO Predicted change in Energy=-1.202539D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995853 7.981717 6.703363 2 9 0 -2.019124 10.795491 2.824711 3 9 0 2.458095 9.483307 0.049514 4 8 0 1.048856 8.394397 4.501522 5 7 0 1.084617 11.154925 5.098722 6 7 0 2.103599 10.869116 5.935412 7 7 0 2.711670 12.476422 4.463107 8 7 0 -0.528920 7.361623 6.475425 9 7 0 3.815439 4.270375 11.915547 10 6 0 3.051759 11.688481 5.515764 11 6 0 1.465399 12.105461 4.226601 12 6 0 -0.144987 10.402900 5.142849 13 6 0 -0.085088 9.167217 4.201969 14 6 0 -1.387790 8.320209 4.370316 15 6 0 -1.375320 7.097892 3.445201 16 6 0 -1.519084 7.872607 5.797878 17 6 0 -2.201540 7.295832 8.059980 18 6 0 -0.887852 7.036259 7.763464 19 6 0 3.017124 4.742035 11.213146 20 6 0 0.112477 6.452951 8.663845 21 6 0 -0.089572 6.420058 10.051922 22 6 0 0.857713 5.856824 10.892156 23 6 0 2.035657 5.320771 10.350530 24 6 0 2.253411 5.355811 8.965941 25 6 0 1.296628 5.918318 8.134729 26 6 0 0.059695 9.645615 2.766266 27 6 0 1.200291 9.326762 2.029625 28 6 0 1.345763 9.805279 0.735358 29 6 0 0.387836 10.604191 0.126928 30 6 0 -0.755482 10.928779 0.851345 31 6 0 -0.898598 10.448959 2.144233 32 1 0 4.022049 11.722444 5.992473 33 1 0 0.811019 12.491630 3.458155 34 1 0 0.855567 7.946886 5.349864 35 1 0 -2.243423 8.954081 4.123292 36 1 0 -2.739608 7.103049 8.977554 37 1 0 -0.985882 6.854369 10.483505 38 1 0 0.697888 5.836639 11.965253 39 1 0 3.166222 4.940420 8.551273 40 1 0 1.456572 5.940873 7.062127 41 1 0 1.970590 8.710529 2.476543 42 1 0 0.536242 10.961482 -0.886380 43 1 0 -1.537085 11.549964 0.426747 44 1 0 -0.973291 11.057956 4.870497 45 1 0 -0.280339 10.077088 6.175392 46 1 0 -0.495820 6.482840 3.648749 47 1 0 -2.271337 6.491216 3.599234 48 1 0 -1.345539 7.410970 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890324 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623644 4.241397 4.795003 0.000000 5 N 5.412427 3.864392 5.493200 2.824614 0.000000 6 N 5.910265 5.165145 6.057220 3.048402 1.349096 7 N 7.602430 5.281124 5.338804 4.407874 2.190356 8 N 2.553866 5.228754 7.397035 2.729888 4.346028 9 N 9.345300 12.619927 13.031492 8.923525 10.065959 10 C 7.191947 5.809737 5.924113 3.986389 2.080445 11 C 6.560669 3.977840 5.030824 3.744474 1.345030 12 C 4.052748 3.006706 5.793423 2.422942 1.442018 13 C 4.016831 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900251 2.441304 3.831317 15 C 3.744715 3.804173 5.649422 2.945059 5.024435 16 C 1.735699 4.199169 7.173284 2.923547 4.247552 17 C 1.715163 6.299916 9.521807 4.943131 5.870305 18 C 2.541923 6.308953 8.757193 4.029348 5.287240 19 C 8.184716 11.505389 12.141617 7.890484 9.068955 20 C 3.980243 7.582669 9.428238 4.687318 5.980278 21 C 4.700862 8.666036 10.766721 6.000082 6.952114 22 C 6.075454 9.886875 11.544500 6.878664 7.853996 23 C 6.760071 10.151442 11.118278 6.680708 7.907170 24 C 6.290423 9.249832 9.827553 5.533082 7.067616 25 C 4.973110 7.935825 8.912287 4.403698 6.056761 26 C 5.254109 2.376366 3.627589 2.356926 2.961222 27 C 6.423441 3.626838 2.351045 2.646226 3.574202 28 C 7.602111 4.082693 1.345856 4.032708 4.574788 29 C 7.847051 3.620509 2.355493 4.945423 5.050500 30 C 6.924634 2.347068 3.613778 4.796094 4.634363 31 C 5.592086 1.355991 4.072803 3.683832 3.627745 32 H 7.984320 6.884020 6.540524 4.705179 3.122399 33 H 6.735204 3.359739 4.835462 4.234678 2.133798 34 H 4.082476 4.770199 5.746511 0.978423 3.225997 35 H 2.858043 2.264379 6.243398 3.360864 4.107436 36 H 2.451462 7.211845 10.601492 6.004574 6.788795 37 H 4.427231 8.675088 11.297807 6.503535 7.195668 38 H 6.777357 10.748111 12.584966 7.897632 8.693848 39 H 7.115857 9.693461 9.665360 5.728322 7.407649 40 H 4.910992 7.321439 7.920140 3.569693 5.583874 41 H 6.562219 4.515097 2.593322 2.247236 3.692674 42 H 8.885881 4.508840 2.598926 5.990174 6.013283 43 H 7.365887 2.559652 4.513849 5.766150 5.371845 44 H 4.112591 2.312552 6.123382 3.364487 2.072794 45 H 3.470353 3.842725 6.736317 2.720304 2.045497 46 H 4.222258 4.647414 5.539215 2.601403 5.140874 47 H 3.518825 4.380672 6.627265 3.931909 5.938104 48 H 4.645726 3.477142 4.927378 3.335230 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418628 6.380596 0.000000 9 N 9.068395 11.139855 7.617361 0.000000 10 C 1.321541 1.358160 5.697711 9.826939 0.000000 11 C 2.203607 1.321642 5.615916 11.226360 2.086229 12 C 2.429331 3.594723 3.342533 9.958025 3.465684 13 C 3.269806 4.340609 2.936963 9.934407 4.233514 14 C 4.597417 5.838518 2.467393 10.020242 5.689192 15 C 5.703171 6.831413 3.157246 10.328872 6.705205 16 C 4.703383 6.393435 1.304070 8.880264 5.960964 17 C 5.984677 7.994726 2.304952 7.760336 7.305173 18 C 5.194357 7.310560 1.376132 6.856446 6.497374 19 C 8.138190 10.270204 6.471682 1.163244 8.984124 20 C 5.559804 7.790007 2.454844 5.389724 6.779422 21 C 6.445911 8.704100 3.724367 4.831495 7.628956 22 C 7.158534 9.412168 4.867719 3.508887 8.229681 23 C 7.090982 9.290969 5.075291 2.592341 8.059476 24 C 6.293098 8.437335 4.238787 3.509740 7.255604 25 C 5.477098 7.647999 2.858154 4.832671 6.575275 26 C 3.964591 4.233876 4.395560 11.256472 4.548130 27 C 4.295345 4.257518 5.159174 11.407783 4.599872 28 C 5.361588 4.785062 6.514158 12.717354 5.413793 29 C 6.062385 5.263829 7.187357 13.814385 6.108333 30 C 5.833150 5.240340 6.663798 13.698329 6.068693 31 C 4.854148 4.745716 5.331747 12.485016 5.339378 32 H 2.100447 2.150474 6.321497 9.521493 1.081604 33 H 3.231117 2.150031 6.100518 12.171403 3.146382 34 H 3.231080 4.974751 1.877824 8.086146 4.341695 35 H 5.084066 6.088949 3.317827 10.925482 6.120039 36 H 6.847959 8.886495 3.348829 7.721690 8.157825 37 H 6.807953 9.029095 4.065812 5.637416 8.021822 38 H 7.978774 10.218818 5.828280 3.489238 9.021124 39 H 6.566683 8.585514 4.881131 3.491243 7.400253 40 H 5.096636 7.144478 2.510961 5.648938 6.162049 41 H 4.079333 4.321757 4.904911 10.593075 4.390215 42 H 7.000141 5.970304 8.263759 14.812609 6.916921 43 H 6.638035 5.933164 7.425974 14.616239 6.853814 44 H 3.261434 3.969502 4.054151 10.892012 4.124919 45 H 2.523501 4.200100 2.743276 9.134698 3.759598 46 H 5.587953 6.846473 2.960313 9.582374 6.570370 47 H 6.615421 7.835772 3.473629 10.542393 7.682448 48 H 6.030457 6.810517 4.158385 11.272836 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322333 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809993 3.913925 2.553332 1.532988 0.000000 16 C 5.412311 2.952895 2.505850 1.501839 2.481117 17 C 7.160570 4.732117 4.781808 3.914735 4.692335 18 C 6.613925 4.330559 4.227252 3.662229 4.346127 19 C 10.268384 8.882164 8.852263 8.889934 9.229550 20 C 7.312346 5.297716 5.226338 4.916487 5.464772 21 C 8.287105 6.321796 6.462882 6.129975 6.764715 22 C 9.156657 7.397753 7.523708 7.324271 7.872981 23 C 9.157496 7.596262 7.556289 7.515290 7.904208 24 C 8.284931 6.770631 6.533821 6.570066 6.832357 25 C 7.320020 5.580419 5.284986 5.210181 5.524706 26 C 3.187386 2.502704 1.520221 2.534737 3.001852 27 C 3.552205 3.558091 2.529177 3.631825 3.688562 28 C 4.182575 4.690999 3.804189 4.784420 4.698669 29 C 4.496919 5.048157 4.346782 5.135735 5.139435 30 C 4.208236 4.366493 3.844374 4.425790 4.667760 31 C 3.559317 3.092208 2.557135 3.118707 3.626215 32 H 3.130729 4.452780 5.157875 6.593403 7.550277 33 H 1.080671 2.848673 3.522498 4.802870 5.820022 34 H 4.350559 2.660069 1.921380 2.476194 3.053750 35 H 4.867980 2.746271 2.170259 1.093125 2.158437 36 H 8.079465 5.685599 5.840674 4.953335 5.698090 37 H 8.528281 6.466976 6.754138 6.299309 7.053275 38 H 9.988691 8.252659 8.483771 8.258404 8.858907 39 H 8.540105 7.240176 6.881371 7.045736 7.166049 40 H 6.785457 5.114518 4.578920 4.582300 4.737136 41 H 3.852724 3.801180 2.722402 3.875235 3.838491 42 H 5.321146 6.093250 5.431090 6.189594 6.110973 43 H 4.874667 5.049288 4.694473 5.099543 5.381280 44 H 2.731131 1.090579 2.193338 2.813761 4.227908 45 H 3.310541 1.091154 2.181831 2.751612 4.186709 46 H 5.982822 4.209785 2.771395 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769079 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610506 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717022 3.032362 2.500799 3.716956 1.403091 22 C 5.971952 4.410328 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942776 3.759972 2.451512 2.424577 25 C 4.148295 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217562 5.716518 10.204964 6.706514 27 C 4.869220 7.215422 6.517949 10.423899 7.311293 28 C 6.129575 8.516500 7.877232 11.756442 8.695977 29 C 6.577049 8.976827 8.524917 12.813363 9.496714 30 C 5.864424 8.200842 7.933891 12.644180 9.045527 31 C 4.513504 6.829050 6.574374 11.408201 7.713345 32 H 6.750058 7.912177 7.014548 8.774476 7.084387 33 H 5.677945 7.566282 7.154225 11.183158 8.003301 34 H 2.417686 4.136968 3.113554 7.022925 3.710323 35 H 2.120965 4.271892 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824542 2.747032 2.727877 4.584581 2.163028 38 H 6.862699 5.078098 4.648515 2.672579 3.409082 39 H 6.175030 5.882363 4.631274 2.673416 3.409659 40 H 3.766225 4.026587 2.681057 4.593855 2.152746 41 H 4.889909 7.112158 6.239023 9.652586 6.843387 42 H 7.644921 10.048373 9.604958 13.828768 10.569448 43 H 6.509403 8.763868 8.638429 13.543822 9.826005 44 H 3.362198 5.082812 4.954857 9.800177 6.064195 45 H 2.556706 3.870151 3.483919 8.044566 4.413738 46 H 2.756317 4.798895 4.170233 8.520052 5.051941 47 H 2.703362 4.533270 4.421755 9.433934 5.597707 48 H 3.435156 5.727172 5.397663 10.191045 6.503887 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969146 9.001215 8.951524 7.851801 6.651552 27 C 8.629596 9.523775 9.272717 8.061638 6.992787 28 C 10.015901 10.908210 10.631948 9.400218 8.358323 29 C 10.781484 11.774907 11.625485 10.447680 9.322456 30 C 10.267552 11.364199 11.378697 10.293594 9.075437 31 C 8.911684 10.034864 10.111948 9.078051 7.825073 32 H 7.842185 8.271966 7.994989 7.245938 6.760552 33 H 9.008486 9.964297 10.021268 9.128862 8.081745 34 H 5.033274 5.923290 5.770248 4.663009 3.473485 35 H 6.797721 8.063968 8.383912 7.524647 6.151378 36 H 2.939972 4.261397 5.278706 5.289916 4.290122 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085122 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177830 8.955706 8.572886 7.310705 6.345529 42 H 11.860128 12.841137 12.662307 11.464748 10.363016 43 H 11.002510 12.152024 12.249441 11.209515 9.957828 44 H 7.009867 8.164848 8.485272 7.726495 6.497971 45 H 5.332706 6.430682 6.739301 6.041318 4.860165 46 H 6.416355 7.395330 7.257593 6.091059 4.863699 47 H 6.811927 7.961164 8.093216 7.110840 5.799078 48 H 7.819025 8.911516 8.890401 7.765945 6.489650 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444984 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515604 5.422710 6.202846 6.990181 7.062996 33 H 3.023739 3.494083 3.862131 3.852088 3.419340 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008482 5.061355 4.101102 36 H 7.271921 8.291045 9.587810 10.018607 9.198274 37 H 8.272851 9.075250 10.448483 11.099863 10.460994 38 H 9.976821 10.542774 11.928135 12.766035 12.311017 39 H 8.078099 8.101653 9.384533 10.524606 10.513282 40 H 5.842157 6.070914 7.414440 8.425302 8.267176 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027122 45 H 3.453105 4.465718 5.684370 6.108045 5.412635 46 H 3.330243 3.685953 4.787262 5.492687 5.259208 47 H 4.009710 4.749336 5.680512 6.003721 5.435133 48 H 2.665279 3.207404 3.967523 4.284907 3.887962 31 32 33 34 35 31 C 0.000000 32 H 6.375225 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969346 4.922931 0.000000 35 H 2.821327 7.100269 4.720834 3.481762 0.000000 36 H 7.828071 8.716050 8.491615 5.176628 5.218848 37 H 9.081417 8.303427 9.184939 5.562265 6.814874 38 H 10.966982 9.020358 10.801501 6.945602 8.936784 39 H 9.376403 7.299024 9.407848 4.962558 8.061064 40 H 7.074980 6.415013 7.504516 2.705021 5.604118 41 H 3.371173 5.063782 4.074909 3.175279 4.530894 42 H 3.392059 7.749099 4.614308 6.934010 6.070668 43 H 2.137670 7.868356 3.948387 6.553170 4.571866 44 H 2.794454 5.162732 2.689590 3.640505 2.568626 45 H 4.095213 4.609903 3.795320 2.551381 3.053843 46 H 4.260974 7.304631 6.152212 2.619823 3.063714 47 H 4.434542 8.526433 6.747280 3.867973 2.518159 48 H 3.081183 7.766456 5.620242 3.720719 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324927 0.000000 38 H 4.727211 2.463013 0.000000 39 H 6.303769 4.963535 4.307103 0.000000 40 H 4.756830 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734843 9.995731 7.248835 5.381709 42 H 11.086744 12.184396 13.836713 11.499534 9.446284 43 H 9.712745 11.112642 13.068064 11.481075 9.189784 44 H 5.969010 7.012572 8.966078 8.252753 6.073880 45 H 4.769175 5.426191 7.242986 6.626383 4.572902 46 H 5.815102 6.862367 8.426551 6.310654 3.969472 47 H 5.433226 7.012664 8.901407 7.516296 5.117793 48 H 6.732362 8.112308 9.908608 8.019886 5.635974 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952279 4.506312 0.000000 45 H 4.540446 7.163628 6.065944 1.773424 0.000000 46 H 3.524179 6.456840 6.094364 4.759447 4.398747 47 H 4.917288 6.927229 6.016205 4.914891 4.843464 48 H 3.562539 5.190031 4.588575 4.421628 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328332 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592997680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049023580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000024 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003110 -0.000001995 2 9 -0.000000410 -0.000001541 -0.000000917 3 9 0.000002251 0.000002862 0.000001332 4 8 0.000000640 0.000000801 0.000000274 5 7 -0.000002030 0.000001064 0.000000847 6 7 -0.000002140 0.000001353 0.000001521 7 7 -0.000003090 0.000002487 0.000002222 8 7 0.000000404 -0.000000869 -0.000000653 9 7 0.000000009 0.000001779 0.000001104 10 6 -0.000002690 0.000002074 0.000002085 11 6 -0.000002322 0.000000990 0.000001154 12 6 -0.000001560 -0.000000536 0.000000083 13 6 0.000000265 -0.000000033 -0.000000167 14 6 0.000000781 -0.000001339 -0.000000923 15 6 0.000002378 -0.000001035 -0.000001167 16 6 0.000000303 -0.000001644 -0.000001267 17 6 -0.000000442 -0.000002616 -0.000001715 18 6 -0.000000019 -0.000001578 -0.000000917 19 6 0.000000034 0.000001187 0.000000761 20 6 0.000000011 -0.000000803 -0.000000454 21 6 -0.000000757 -0.000001235 -0.000000698 22 6 -0.000000550 -0.000000650 -0.000000269 23 6 -0.000000124 0.000000594 0.000000350 24 6 0.000000738 0.000000952 0.000000528 25 6 0.000000785 0.000000275 0.000000085 26 6 0.000000506 0.000000308 0.000000067 27 6 0.000001290 0.000001417 0.000000581 28 6 0.000001455 0.000001752 0.000000957 29 6 0.000001224 0.000001088 0.000000377 30 6 0.000000555 -0.000000064 -0.000000176 31 6 0.000000099 -0.000000417 -0.000000220 32 1 -0.000003026 0.000003092 0.000002678 33 1 -0.000002255 0.000000765 0.000001083 34 1 0.000000523 0.000000444 0.000000287 35 1 0.000000366 -0.000001920 -0.000001358 36 1 -0.000000694 -0.000003320 -0.000001982 37 1 -0.000001382 -0.000002060 -0.000001053 38 1 -0.000001319 -0.000000916 -0.000000329 39 1 0.000001323 0.000001819 0.000000907 40 1 0.000001304 0.000000632 0.000000110 41 1 0.000001493 0.000001988 0.000000940 42 1 0.000001444 0.000001393 0.000000591 43 1 0.000000207 -0.000000641 -0.000000475 44 1 -0.000001852 -0.000000997 -0.000000304 45 1 -0.000001739 -0.000000639 0.000000009 46 1 0.000002748 -0.000000374 -0.000000867 47 1 0.000002768 -0.000001913 -0.000001865 48 1 0.000002665 -0.000000866 -0.000001159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000053 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= -6.55D-11 DEPred=-1.20D-11 R= 5.45D+00 Trust test= 5.45D+00 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00315 0.00341 0.00458 0.00796 Eigenvalues --- 0.00868 0.01008 0.01426 0.01542 0.01651 Eigenvalues --- 0.01806 0.01895 0.02044 0.02064 0.02125 Eigenvalues --- 0.02136 0.02155 0.02171 0.02178 0.02191 Eigenvalues --- 0.02196 0.02204 0.02216 0.02221 0.02230 Eigenvalues --- 0.02233 0.02242 0.02246 0.02285 0.02438 Eigenvalues --- 0.02481 0.02564 0.03135 0.03306 0.04583 Eigenvalues --- 0.04797 0.04868 0.05158 0.05475 0.05543 Eigenvalues --- 0.05641 0.06016 0.06394 0.06695 0.06880 Eigenvalues --- 0.07529 0.08454 0.08475 0.09413 0.12471 Eigenvalues --- 0.14879 0.15619 0.15716 0.15904 0.15996 Eigenvalues --- 0.15998 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16017 0.16049 0.16150 0.16789 0.18580 Eigenvalues --- 0.19274 0.19949 0.20815 0.22039 0.22144 Eigenvalues --- 0.22643 0.22952 0.23378 0.23599 0.23940 Eigenvalues --- 0.24266 0.24711 0.24901 0.24978 0.25003 Eigenvalues --- 0.25146 0.25355 0.25806 0.25850 0.26762 Eigenvalues --- 0.27888 0.29363 0.30147 0.30219 0.30435 Eigenvalues --- 0.31401 0.33307 0.34415 0.34480 0.34535 Eigenvalues --- 0.34645 0.34711 0.34899 0.34972 0.35298 Eigenvalues --- 0.35360 0.35387 0.35429 0.35434 0.35463 Eigenvalues --- 0.35723 0.35918 0.35941 0.36521 0.36987 Eigenvalues --- 0.40384 0.41215 0.41889 0.42037 0.42307 Eigenvalues --- 0.43024 0.43722 0.45365 0.46079 0.46299 Eigenvalues --- 0.46577 0.46919 0.46976 0.47096 0.47396 Eigenvalues --- 0.47773 0.47871 0.48987 0.50693 0.52246 Eigenvalues --- 0.52518 0.53834 0.54207 0.55816 0.59393 Eigenvalues --- 0.64098 0.67527 1.26462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-6.10997880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46405378D-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 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -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 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.969204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981725 6.703364 2 9 0 -2.019126 10.795477 2.824707 3 9 0 2.458114 9.483332 0.049527 4 8 0 1.048860 8.394393 4.501524 5 7 0 1.084606 11.154929 5.098720 6 7 0 2.103598 10.869119 5.935397 7 7 0 2.711637 12.476454 4.463110 8 7 0 -0.528919 7.361613 6.475421 9 7 0 3.815431 4.270355 11.915544 10 6 0 3.051745 11.688501 5.515752 11 6 0 1.465369 12.105480 4.226609 12 6 0 -0.144992 10.402893 5.142850 13 6 0 -0.085086 9.167211 4.201969 14 6 0 -1.387787 8.320199 4.370313 15 6 0 -1.375310 7.097881 3.445199 16 6 0 -1.519082 7.872600 5.797875 17 6 0 -2.201534 7.295844 8.059983 18 6 0 -0.887850 7.036259 7.763464 19 6 0 3.017117 4.742019 11.213144 20 6 0 0.112478 6.452948 8.663845 21 6 0 -0.089548 6.420104 10.051926 22 6 0 0.857736 5.856866 10.892160 23 6 0 2.035653 5.320759 10.350528 24 6 0 2.253383 5.355752 8.965935 25 6 0 1.296603 5.918264 8.134722 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200301 9.326770 2.029631 28 6 0 1.345777 9.805293 0.735367 29 6 0 0.387847 10.604201 0.126934 30 6 0 -0.755476 10.928778 0.851347 31 6 0 -0.898596 10.448953 2.144233 32 1 0 4.022039 11.722470 5.992454 33 1 0 0.810978 12.491651 3.458173 34 1 0 0.855570 7.946880 5.349865 35 1 0 -2.243420 8.954069 4.123285 36 1 0 -2.739599 7.103068 8.977560 37 1 0 -0.985836 6.854457 10.483510 38 1 0 0.697929 5.836719 11.965260 39 1 0 3.166173 4.940319 8.551263 40 1 0 1.456528 5.940784 7.062117 41 1 0 1.970602 8.710541 2.476551 42 1 0 0.536256 10.961496 -0.886371 43 1 0 -1.537081 11.549959 0.426748 44 1 0 -0.973301 11.057943 4.870499 45 1 0 -0.280340 10.077080 6.175393 46 1 0 -0.495809 6.482831 3.648751 47 1 0 -2.271326 6.491204 3.599227 48 1 0 -1.345524 7.410958 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890313 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412412 3.864388 5.493188 2.824620 0.000000 6 N 5.910258 5.165140 6.057190 3.048399 1.349096 7 N 7.602414 5.281114 5.338798 4.407893 2.190356 8 N 2.553866 5.228753 7.397038 2.729889 4.346035 9 N 9.345298 12.619928 13.031492 8.923525 10.065975 10 C 7.191938 5.809729 5.924085 3.986397 2.080445 11 C 6.560649 3.977831 5.030826 3.744492 1.345030 12 C 4.052731 3.006708 5.793418 2.422943 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649434 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247552 17 C 1.715163 6.299906 9.521808 4.943126 5.870292 18 C 2.541923 6.308948 8.757194 4.029345 5.287238 19 C 8.184715 11.505389 12.141617 7.890483 9.068969 20 C 3.980243 7.582666 9.428239 4.687316 5.980282 21 C 4.700863 8.666017 10.766705 6.000063 6.952083 22 C 6.075454 9.886861 11.544486 6.878649 7.853973 23 C 6.760070 10.151441 11.118278 6.680707 7.907181 24 C 6.290420 9.249844 9.827571 5.533099 7.067662 25 C 4.973107 7.935839 8.912306 4.403718 6.056808 26 C 5.254104 2.376366 3.627590 2.356927 2.961217 27 C 6.423440 3.626838 2.351045 2.646227 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847049 3.620508 2.355493 4.945424 5.050488 30 C 6.924629 2.347068 3.613778 4.796095 4.634353 31 C 5.592079 1.355991 4.072803 3.683832 3.627738 32 H 7.984315 6.884011 6.540487 4.705185 3.122399 33 H 6.735177 3.359728 4.835484 4.234701 2.133798 34 H 4.082473 4.770199 5.746513 0.978423 3.226005 35 H 2.858042 2.264375 6.243401 3.360864 4.107434 36 H 2.451463 7.211835 10.601493 6.004568 6.788779 37 H 4.427233 8.675056 11.297778 6.503503 7.195607 38 H 6.777359 10.748088 12.584941 7.897608 8.693806 39 H 7.115854 9.693485 9.665393 5.728354 7.407722 40 H 4.910987 7.321466 7.920179 3.569738 5.583956 41 H 6.562220 4.515097 2.593322 2.247237 3.692667 42 H 8.885880 4.508840 2.598926 5.990175 6.013271 43 H 7.365881 2.559652 4.513849 5.766150 5.371836 44 H 4.112566 2.312553 6.123379 3.364487 2.072793 45 H 3.470337 3.842729 6.736312 2.720303 2.045498 46 H 4.222266 4.647414 5.539232 2.601402 5.140878 47 H 3.518842 4.380668 6.627278 3.931908 5.938105 48 H 4.645734 3.477143 4.927389 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418639 6.380611 0.000000 9 N 9.068418 11.139892 7.617360 0.000000 10 C 1.321541 1.358161 5.697726 9.826975 0.000000 11 C 2.203607 1.321642 5.615925 11.226384 2.086229 12 C 2.429332 3.594723 3.342533 9.958029 3.465685 13 C 3.269801 4.340615 2.936963 9.934407 4.233514 14 C 4.597418 5.838522 2.467392 10.020240 5.689194 15 C 5.703168 6.831421 3.157242 10.328864 6.705207 16 C 4.703388 6.393439 1.304071 8.880263 5.960970 17 C 5.984674 7.994715 2.304952 7.760335 7.305168 18 C 5.194362 7.310565 1.376132 6.856445 6.497382 19 C 8.138211 10.270237 6.471681 1.163244 8.984157 20 C 5.559815 7.790020 2.454844 5.389723 6.779438 21 C 6.445885 8.704073 3.724362 4.831495 7.628932 22 C 7.158516 9.412151 4.867716 3.508887 8.229666 23 C 7.091001 9.290997 5.075290 2.592341 8.059506 24 C 6.293156 8.437406 4.238790 3.509740 7.255677 25 C 5.477156 7.648066 2.858158 4.832670 6.575345 26 C 3.964577 4.233876 4.395560 11.256472 4.548120 27 C 4.295322 4.257518 5.159176 11.407783 4.599854 28 C 5.361561 4.785054 6.514160 12.717354 5.413768 29 C 6.062361 5.263815 7.187358 13.814385 6.108307 30 C 5.833132 5.240325 6.663798 13.698330 6.068673 31 C 4.854135 4.745706 5.331746 12.485016 5.339365 32 H 2.100447 2.150474 6.321515 9.521539 1.081604 33 H 3.231117 2.150031 6.100525 12.171424 3.146382 34 H 3.231084 4.974772 1.877824 8.086146 4.341709 35 H 5.084067 6.088946 3.317827 10.925481 6.120038 36 H 6.847953 8.886479 3.348828 7.721685 8.157817 37 H 6.807896 9.029030 4.065804 5.637417 8.021762 38 H 7.978735 10.218775 5.828275 3.489238 9.021084 39 H 6.566771 8.585623 4.881136 3.491242 7.400363 40 H 5.096733 7.144587 2.510969 5.648938 6.162160 41 H 4.079309 4.321764 4.904914 10.593075 4.390200 42 H 7.000116 5.970287 8.263761 14.812609 6.916893 43 H 6.638020 5.933145 7.425974 14.616239 6.853794 44 H 3.261437 3.969497 4.054147 10.892013 4.124918 45 H 2.523507 4.200100 2.743277 9.134699 3.759601 46 H 5.587951 6.846489 2.960307 9.582364 6.570376 47 H 6.615421 7.835779 3.473628 10.542386 7.682451 48 H 6.030450 6.810522 4.158381 11.272827 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160554 4.732101 4.781802 3.914735 4.692341 18 C 6.613923 4.330551 4.227248 3.662228 4.346128 19 C 10.268406 8.882167 8.852263 8.889932 9.229543 20 C 7.312352 5.297712 5.226335 4.916486 5.464770 21 C 8.287074 6.321764 6.462864 6.129969 6.764718 22 C 9.156635 7.397728 7.523692 7.324266 7.872982 23 C 9.157513 7.596262 7.556289 7.515288 7.904202 24 C 8.284987 6.770658 6.533837 6.570069 6.832346 25 C 7.320074 5.580447 5.285004 5.210185 5.524694 26 C 3.187389 2.502702 1.520221 2.534739 3.001856 27 C 3.552210 3.558088 2.529177 3.631828 3.688571 28 C 4.182575 4.690995 3.804189 4.784424 4.698679 29 C 4.496913 5.048154 4.346782 5.135737 5.139443 30 C 4.208227 4.366492 3.844374 4.425791 4.667765 31 C 3.559312 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157874 6.593406 7.550279 33 H 1.080671 2.848671 3.522509 4.802872 5.820032 34 H 4.350576 2.660071 1.921381 2.476194 3.053747 35 H 4.867975 2.746271 2.170260 1.093125 2.158437 36 H 8.079444 5.685581 5.840667 4.953335 5.698099 37 H 8.528216 6.466920 6.754105 6.299297 7.053281 38 H 9.988647 8.252620 8.483748 8.258397 8.858911 39 H 8.540193 7.240221 6.881399 7.045742 7.166033 40 H 6.785548 5.114574 4.578957 4.582309 4.737117 41 H 3.852735 3.801177 2.722401 3.875239 3.838500 42 H 5.321138 6.093246 5.431090 6.189597 6.110982 43 H 4.874654 5.049287 4.694473 5.099544 5.381284 44 H 2.731124 1.090579 2.193337 2.813756 4.227905 45 H 3.310539 1.091154 2.181831 2.751615 4.186711 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204963 6.706513 27 C 4.869222 7.215420 6.517949 10.423899 7.311293 28 C 6.129577 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976824 8.524916 12.813363 9.496713 30 C 5.864424 8.200837 7.933888 12.644180 9.045525 31 C 4.513502 6.829044 6.574370 11.408201 7.713343 32 H 6.750066 7.912178 7.014560 8.774518 7.084409 33 H 5.677942 7.566260 7.154219 11.183176 8.003303 34 H 2.417685 4.136964 3.113551 7.022924 3.710321 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673415 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889912 7.112159 6.239024 9.652586 6.843388 42 H 7.644923 10.048370 9.604957 13.828769 10.569447 43 H 6.509402 8.763862 8.638425 13.543822 9.826003 44 H 3.362189 5.082790 4.954845 9.800177 6.064187 45 H 2.556704 3.870134 3.483910 8.044566 4.413732 46 H 2.756316 4.798901 4.170232 8.520042 5.051937 47 H 2.703364 4.533283 4.421760 9.433929 5.597708 48 H 3.435156 5.727178 5.397663 10.191036 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969128 9.001200 8.951523 7.851817 6.651569 27 C 8.629579 9.523760 9.272717 8.061655 6.992806 28 C 10.015884 10.908195 10.631947 9.400235 8.358342 29 C 10.781467 11.774891 11.625485 10.447697 9.322474 30 C 10.267534 11.364184 11.378696 10.293609 9.075453 31 C 8.911666 10.034849 10.111947 9.078066 7.825088 32 H 7.842165 8.271956 7.995026 7.246022 6.760631 33 H 9.008452 9.964272 10.021281 9.128912 8.081793 34 H 5.033257 5.923276 5.770246 4.663024 3.473504 35 H 6.797715 8.063963 8.383911 7.524652 6.151383 36 H 2.939979 4.261400 5.278702 5.289907 4.290113 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955692 8.572886 7.310724 6.345549 42 H 11.860110 12.841121 12.662307 11.464765 10.363033 43 H 11.002492 12.152009 12.249440 11.209529 9.957843 44 H 7.009833 8.164821 8.485270 7.726517 6.497994 45 H 5.332672 6.430654 6.739300 6.041343 4.860193 46 H 6.416356 7.395329 7.257584 6.091043 4.863683 47 H 6.811941 7.961174 8.093212 7.110823 5.799060 48 H 7.819025 8.911514 8.890394 7.765934 6.489640 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422688 6.202815 6.990150 7.062973 33 H 3.023754 3.494106 3.862150 3.852098 3.419341 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271916 8.291043 9.587808 10.018604 9.198268 37 H 8.272819 9.075219 10.448452 11.099831 10.460962 38 H 9.976797 10.542750 11.928110 12.766010 12.310992 39 H 8.078128 8.101685 9.384564 10.524636 10.513310 40 H 5.842193 6.070953 7.414477 8.425336 8.267207 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903731 4.955806 4.027122 45 H 3.453104 4.465715 5.684366 6.108043 5.412634 46 H 3.330249 3.685965 4.787276 5.492698 5.259216 47 H 4.009713 4.749344 5.680521 6.003729 5.435137 48 H 2.665282 3.207411 3.967532 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375209 0.000000 33 H 2.970134 4.162347 0.000000 34 H 4.428717 4.969359 4.922949 0.000000 35 H 2.821325 7.100269 4.720827 3.481762 0.000000 36 H 7.828064 8.716048 8.491588 5.176623 5.218849 37 H 9.081385 8.303370 9.184871 5.562237 6.814863 38 H 10.966958 9.020321 10.801456 6.945581 8.936777 39 H 9.376429 7.299149 9.407929 4.962585 8.061072 40 H 7.075011 6.415133 7.504599 2.705066 5.604127 41 H 3.371173 5.063762 4.074936 3.175281 4.530897 42 H 3.392059 7.749065 4.614316 6.934011 6.070669 43 H 2.137670 7.868333 3.948380 6.553170 4.571865 44 H 2.794454 5.162732 2.689579 3.640504 2.568621 45 H 4.095214 4.609907 3.795315 2.551380 3.053847 46 H 4.260979 7.304637 6.152230 2.619819 3.063715 47 H 4.434543 8.526437 6.747286 3.867971 2.518158 48 H 3.081186 7.766451 5.620254 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324947 0.000000 38 H 4.727219 2.463015 0.000000 39 H 6.303757 4.963536 4.307103 0.000000 40 H 4.756817 4.301845 4.962572 2.478179 0.000000 41 H 8.187374 8.734814 9.995707 7.248868 5.381751 42 H 11.086741 12.184365 13.836687 11.499564 9.446318 43 H 9.712738 11.112609 13.068040 11.481102 9.189813 44 H 5.968986 7.012514 8.966038 8.252793 6.073926 45 H 4.769155 5.426131 7.242944 6.626427 4.572958 46 H 5.815109 6.862373 8.426553 6.310632 3.969446 47 H 5.433242 7.012688 8.901424 7.516270 5.117760 48 H 6.732370 8.112310 9.908609 8.019871 5.635958 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952278 4.506312 0.000000 45 H 4.540441 7.163626 6.065945 1.773425 0.000000 46 H 3.524193 6.456852 6.094370 4.759445 4.398747 47 H 4.917298 6.927238 6.016207 4.914886 4.843466 48 H 3.562546 5.190041 4.588580 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594212207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050237928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000027 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 984. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3502 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 984. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3617 722. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000376 -0.000003069 -0.000001925 2 9 -0.000000485 -0.000001497 -0.000000895 3 9 0.000002231 0.000002837 0.000001353 4 8 0.000000670 0.000000786 0.000000401 5 7 -0.000002026 0.000000464 0.000001035 6 7 -0.000002468 0.000001638 0.000001346 7 7 -0.000002489 0.000002171 0.000001972 8 7 0.000000315 -0.000000946 -0.000000765 9 7 0.000000076 0.000001732 0.000001158 10 6 -0.000002805 0.000002333 0.000002170 11 6 -0.000002597 0.000001205 0.000001520 12 6 -0.000001297 -0.000000262 0.000000054 13 6 0.000000007 -0.000000092 -0.000000113 14 6 0.000000787 -0.000001246 -0.000001066 15 6 0.000002347 -0.000001074 -0.000001241 16 6 0.000000660 -0.000001744 -0.000000998 17 6 -0.000000402 -0.000002715 -0.000001618 18 6 0.000000091 -0.000001400 -0.000001117 19 6 -0.000000177 0.000001328 0.000000604 20 6 -0.000000026 -0.000000816 -0.000000571 21 6 -0.000000758 -0.000001263 -0.000000584 22 6 -0.000000707 -0.000000644 -0.000000248 23 6 0.000000177 0.000000438 0.000000401 24 6 0.000000756 0.000000998 0.000000602 25 6 0.000000735 0.000000335 0.000000017 26 6 0.000000559 0.000000223 0.000000082 27 6 0.000001191 0.000001380 0.000000704 28 6 0.000001510 0.000001810 0.000000786 29 6 0.000001202 0.000001058 0.000000424 30 6 0.000000485 -0.000000053 -0.000000106 31 6 0.000000233 -0.000000424 -0.000000355 32 1 -0.000003030 0.000003065 0.000002664 33 1 -0.000002320 0.000000856 0.000000955 34 1 0.000000575 0.000000459 0.000000134 35 1 0.000000374 -0.000001979 -0.000001356 36 1 -0.000000800 -0.000003316 -0.000001979 37 1 -0.000001393 -0.000002132 -0.000001053 38 1 -0.000001361 -0.000000949 -0.000000328 39 1 0.000001338 0.000001883 0.000000883 40 1 0.000001336 0.000000687 0.000000151 41 1 0.000001520 0.000001965 0.000000950 42 1 0.000001455 0.000001386 0.000000576 43 1 0.000000222 -0.000000644 -0.000000466 44 1 -0.000001844 -0.000001007 -0.000000211 45 1 -0.000001717 -0.000000675 -0.000000106 46 1 0.000002769 -0.000000361 -0.000000848 47 1 0.000002788 -0.000001874 -0.000001839 48 1 0.000002668 -0.000000856 -0.000001155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000001390 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 0.000000060 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= 8.46D-11 DEPred=-1.97D-11 R=-4.30D+00 Trust test=-4.30D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00266 0.00323 0.00424 0.00830 Eigenvalues --- 0.00865 0.01013 0.01416 0.01557 0.01653 Eigenvalues --- 0.01807 0.01895 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02171 0.02178 0.02192 Eigenvalues --- 0.02196 0.02205 0.02217 0.02223 0.02230 Eigenvalues --- 0.02232 0.02243 0.02247 0.02286 0.02441 Eigenvalues --- 0.02480 0.02563 0.03131 0.03322 0.04584 Eigenvalues --- 0.04798 0.04857 0.05156 0.05488 0.05546 Eigenvalues --- 0.05640 0.06016 0.06345 0.06706 0.06850 Eigenvalues --- 0.07699 0.08460 0.08481 0.09424 0.12506 Eigenvalues --- 0.15023 0.15642 0.15752 0.15909 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16013 Eigenvalues --- 0.16018 0.16048 0.16154 0.16837 0.18568 Eigenvalues --- 0.19303 0.19961 0.20720 0.22042 0.22146 Eigenvalues --- 0.22614 0.22956 0.23389 0.23598 0.23954 Eigenvalues --- 0.24289 0.24714 0.24915 0.24985 0.25001 Eigenvalues --- 0.25147 0.25375 0.25812 0.25859 0.26787 Eigenvalues --- 0.27938 0.29366 0.30156 0.30245 0.30473 Eigenvalues --- 0.31499 0.33317 0.34423 0.34479 0.34539 Eigenvalues --- 0.34649 0.34712 0.34900 0.34982 0.35300 Eigenvalues --- 0.35360 0.35387 0.35430 0.35435 0.35460 Eigenvalues --- 0.35727 0.35927 0.35941 0.36523 0.36989 Eigenvalues --- 0.40352 0.41174 0.41913 0.42071 0.42301 Eigenvalues --- 0.43046 0.43747 0.45365 0.46119 0.46370 Eigenvalues --- 0.46610 0.46940 0.46997 0.47099 0.47405 Eigenvalues --- 0.47778 0.47873 0.49139 0.50693 0.52242 Eigenvalues --- 0.52532 0.53821 0.54226 0.55853 0.59400 Eigenvalues --- 0.64305 0.67563 1.26455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-8.30466809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61382268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 -0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 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0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 -0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 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0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00086 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000320 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.941340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995856 7.981712 6.703362 2 9 0 -2.019121 10.795502 2.824715 3 9 0 2.458078 9.483288 0.049502 4 8 0 1.048856 8.394400 4.501521 5 7 0 1.084626 11.154923 5.098723 6 7 0 2.103599 10.869115 5.935423 7 7 0 2.711693 12.476402 4.463106 8 7 0 -0.528919 7.361629 6.475427 9 7 0 3.815442 4.270385 11.915549 10 6 0 3.051768 11.688470 5.515775 11 6 0 1.465420 12.105448 4.226596 12 6 0 -0.144983 10.402905 5.142849 13 6 0 -0.085089 9.167221 4.201969 14 6 0 -1.387792 8.320216 4.370319 15 6 0 -1.375326 7.097899 3.445202 16 6 0 -1.519085 7.872612 5.797880 17 6 0 -2.201543 7.295825 8.059978 18 6 0 -0.887854 7.036259 7.763464 19 6 0 3.017126 4.742044 11.213149 20 6 0 0.112477 6.452953 8.663846 21 6 0 -0.089589 6.420026 10.051920 22 6 0 0.857697 5.856794 10.892154 23 6 0 2.035659 5.320777 10.350532 24 6 0 2.253430 5.355852 8.965947 25 6 0 1.296646 5.918355 8.134734 26 6 0 0.059692 9.645617 2.766264 27 6 0 1.200283 9.326755 2.029619 28 6 0 1.345752 9.805267 0.735350 29 6 0 0.387825 10.604183 0.126922 30 6 0 -0.755487 10.928778 0.851343 31 6 0 -0.898600 10.448963 2.144234 32 1 0 4.022055 11.722432 5.992491 33 1 0 0.811049 12.491614 3.458140 34 1 0 0.855567 7.946891 5.349863 35 1 0 -2.243424 8.954090 4.123296 36 1 0 -2.739613 7.103038 8.977550 37 1 0 -0.985914 6.854308 10.483500 38 1 0 0.697857 5.836583 11.965248 39 1 0 3.166255 4.940489 8.551282 40 1 0 1.456603 5.940935 7.062135 41 1 0 1.970580 8.710520 2.476536 42 1 0 0.536229 10.961470 -0.886387 43 1 0 -1.537089 11.549966 0.426748 44 1 0 -0.973283 11.057966 4.870497 45 1 0 -0.280337 10.077094 6.175391 46 1 0 -0.495825 6.482846 3.648747 47 1 0 -2.271342 6.491224 3.599238 48 1 0 -1.345549 7.410977 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890330 0.000000 3 F 8.733497 5.428538 0.000000 4 O 4.623647 4.241397 4.795003 0.000000 5 N 5.412437 3.864394 5.493211 2.824609 0.000000 6 N 5.910268 5.165147 6.057247 3.048405 1.349096 7 N 7.602440 5.281131 5.338815 4.407861 2.190356 8 N 2.553866 5.228755 7.397033 2.729889 4.346023 9 N 9.345300 12.619926 13.031495 8.923526 10.065950 10 C 7.191952 5.809743 5.924140 3.986385 2.080445 11 C 6.560683 3.977846 5.030826 3.744461 1.345030 12 C 4.052759 3.006704 5.793427 2.422941 1.442018 13 C 4.016835 2.878995 4.879609 1.404568 2.474542 14 C 2.853690 2.985717 5.900246 2.441305 3.831317 15 C 3.744709 3.804175 5.649411 2.945060 5.024434 16 C 1.735699 4.199171 7.173281 2.923548 4.247552 17 C 1.715163 6.299920 9.521806 4.943134 5.870313 18 C 2.541923 6.308955 8.757193 4.029351 5.287241 19 C 8.184716 11.505388 12.141620 7.890484 9.068946 20 C 3.980243 7.582670 9.428239 4.687320 5.980276 21 C 4.700861 8.666047 10.766733 6.000095 6.952136 22 C 6.075453 9.886885 11.544513 6.878676 7.854013 23 C 6.760072 10.151442 11.118280 6.680709 7.907163 24 C 6.290424 9.249823 9.827543 5.533071 7.067585 25 C 4.973112 7.935816 8.912275 4.403685 6.056729 26 C 5.254112 2.376366 3.627589 2.356926 2.961226 27 C 6.423441 3.626838 2.351045 2.646226 3.574209 28 C 7.602110 4.082693 1.345856 4.032708 4.574798 29 C 7.847051 3.620509 2.355493 4.945423 5.050510 30 C 6.924635 2.347068 3.613778 4.796094 4.634371 31 C 5.592089 1.355991 4.072802 3.683832 3.627750 32 H 7.984322 6.884026 6.540559 4.705178 3.122399 33 H 6.735221 3.359745 4.835447 4.234661 2.133798 34 H 4.082479 4.770199 5.746511 0.978423 3.225990 35 H 2.858043 2.264381 6.243394 3.360864 4.107437 36 H 2.451461 7.211850 10.601492 6.004577 6.788806 37 H 4.427229 8.675109 11.297829 6.503557 7.195711 38 H 6.777356 10.748125 12.584985 7.897649 8.693878 39 H 7.115859 9.693444 9.665340 5.728302 7.407600 40 H 4.910996 7.321421 7.920115 3.569663 5.583818 41 H 6.562218 4.515097 2.593322 2.247237 3.692680 42 H 8.885880 4.508840 2.598926 5.990174 6.013294 43 H 7.365889 2.559652 4.513849 5.766150 5.371853 44 H 4.112607 2.312550 6.123385 3.364487 2.072795 45 H 3.470363 3.842721 6.736322 2.720304 2.045496 46 H 4.222254 4.647414 5.539202 2.601403 5.140871 47 H 3.518814 4.380675 6.627254 3.931909 5.938103 48 H 4.645720 3.477143 4.927368 3.335234 5.216810 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418621 6.380587 0.000000 9 N 9.068382 11.139833 7.617362 0.000000 10 C 1.321541 1.358160 5.697702 9.826917 0.000000 11 C 2.203606 1.321642 5.615910 11.226345 2.086229 12 C 2.429330 3.594723 3.342534 9.958024 3.465684 13 C 3.269810 4.340605 2.936964 9.934408 4.233515 14 C 4.597418 5.838516 2.467393 10.020243 5.689192 15 C 5.703174 6.831409 3.157249 10.328876 6.705205 16 C 4.703381 6.393433 1.304070 8.880264 5.960961 17 C 5.984679 7.994732 2.304952 7.760336 7.305175 18 C 5.194354 7.310558 1.376133 6.856446 6.497368 19 C 8.138176 10.270183 6.471682 1.163244 8.984102 20 C 5.559798 7.789998 2.454844 5.389724 6.779412 21 C 6.445930 8.704120 3.724370 4.831494 7.628974 22 C 7.158548 9.412181 4.867722 3.508887 8.229693 23 C 7.090970 9.290951 5.075291 2.592340 8.059458 24 C 6.293060 8.437287 4.238786 3.509740 7.255556 25 C 5.477058 7.647953 2.858151 4.832670 6.575229 26 C 3.964602 4.233878 4.395560 11.256473 4.548140 27 C 4.295365 4.257522 5.159173 11.407785 4.599889 28 C 5.361610 4.785073 6.514157 12.717356 5.413816 29 C 6.062405 5.263844 7.187356 13.814387 6.108356 30 C 5.833164 5.240354 6.663798 13.698330 6.068711 31 C 4.854157 4.745723 5.331747 12.485016 5.339389 32 H 2.100447 2.150474 6.321486 9.521465 1.081604 33 H 3.231117 2.150031 6.100514 12.171390 3.146382 34 H 3.231077 4.974737 1.877825 8.086147 4.341687 35 H 5.084066 6.088951 3.317827 10.925482 6.120040 36 H 6.847962 8.886505 3.348829 7.721691 8.157829 37 H 6.807994 9.029141 4.065818 5.637414 8.021864 38 H 7.978802 10.218849 5.828284 3.489237 9.021152 39 H 6.566625 8.585440 4.881128 3.491243 7.400180 40 H 5.096571 7.144405 2.510955 5.648937 6.161975 41 H 4.079354 4.321756 4.904909 10.593077 4.390231 42 H 7.000163 5.970322 8.263758 14.812611 6.916947 43 H 6.638047 5.933179 7.425974 14.616239 6.853830 44 H 3.261432 3.969506 4.054154 10.892011 4.124919 45 H 2.523497 4.200100 2.743276 9.134697 3.759595 46 H 5.587955 6.846463 2.960317 9.582381 6.570367 47 H 6.615422 7.835768 3.473630 10.542395 7.682447 48 H 6.030464 6.810515 4.158388 11.272842 6.881273 11 12 13 14 15 11 C 0.000000 12 C 2.516261 0.000000 13 C 3.322328 1.554271 0.000000 14 C 4.742305 2.545383 1.562944 0.000000 15 C 5.809988 3.913926 2.553332 1.532989 0.000000 16 C 5.412311 2.952899 2.505851 1.501839 2.481117 17 C 7.160580 4.732128 4.781813 3.914735 4.692330 18 C 6.613926 4.330565 4.227254 3.662229 4.346127 19 C 10.268370 8.882163 8.852263 8.889935 9.229555 20 C 7.312342 5.297720 5.226340 4.916488 5.464774 21 C 8.287127 6.321818 6.462896 6.129979 6.764713 22 C 9.156673 7.397770 7.523719 7.324275 7.872981 23 C 9.157485 7.596262 7.556290 7.515291 7.904212 24 C 8.284893 6.770614 6.533811 6.570065 6.832366 25 C 7.319983 5.580400 5.284975 5.210179 5.524714 26 C 3.187383 2.502705 1.520221 2.534736 3.001849 27 C 3.552202 3.558095 2.529177 3.631821 3.688555 28 C 4.182577 4.691003 3.804190 4.784416 4.698660 29 C 4.496925 5.048160 4.346782 5.135731 5.139427 30 C 4.208244 4.366495 3.844375 4.425788 4.667756 31 C 3.559321 3.092208 2.557135 3.118706 3.626213 32 H 3.130730 4.452779 5.157877 6.593403 7.550278 33 H 1.080671 2.848673 3.522489 4.802867 5.820014 34 H 4.350546 2.660068 1.921380 2.476195 3.053753 35 H 4.867982 2.746272 2.170259 1.093125 2.158437 36 H 8.079479 5.685611 5.840678 4.953334 5.698085 37 H 8.528327 6.467014 6.754161 6.299316 7.053270 38 H 9.988722 8.252686 8.483788 8.258409 8.858905 39 H 8.540046 7.240145 6.881353 7.045733 7.166060 40 H 6.785394 5.114481 4.578895 4.582295 4.737150 41 H 3.852718 3.801184 2.722402 3.875231 3.838483 42 H 5.321154 6.093253 5.431090 6.189591 6.110965 43 H 4.874676 5.049289 4.694473 5.099542 5.381277 44 H 2.731136 1.090579 2.193339 2.813765 4.227911 45 H 3.310542 1.091154 2.181830 2.751611 4.186709 46 H 5.982812 4.209786 2.771394 2.166148 1.092356 47 H 6.773218 4.712260 3.507699 2.172657 1.092990 48 H 5.769075 4.233849 2.815375 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610506 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717024 3.032359 2.500799 3.716955 1.403091 22 C 5.971954 4.410326 3.771841 2.451293 2.424070 23 C 6.314642 5.205894 4.264121 1.429096 2.797385 24 C 5.531961 4.942778 3.759973 2.451511 2.424578 25 C 4.148294 3.760364 2.481852 3.717579 1.402858 26 C 3.850556 6.217564 5.716520 10.204964 6.706516 27 C 4.869218 7.215423 6.517950 10.423901 7.311295 28 C 6.129573 8.516500 7.877233 11.756444 8.695978 29 C 6.577048 8.976828 8.524917 12.813364 9.496715 30 C 5.864424 8.200844 7.933892 12.644181 9.045528 31 C 4.513504 6.829053 6.574376 11.408201 7.713347 32 H 6.750053 7.912175 7.014539 8.774449 7.084373 33 H 5.677947 7.566296 7.154228 11.183146 8.003299 34 H 2.417687 4.136971 3.113557 7.022926 3.710325 35 H 2.120965 4.271892 4.332029 9.781652 5.694080 36 H 3.491737 1.081030 2.215283 6.611524 2.942013 37 H 4.824547 2.747026 2.727878 4.584580 2.163028 38 H 6.862702 5.078095 4.648515 2.672579 3.409082 39 H 6.175028 5.882366 4.631274 2.673416 3.409659 40 H 3.766222 4.026592 2.681058 4.593853 2.152746 41 H 4.889906 7.112159 6.239023 9.652588 6.843388 42 H 7.644919 10.048373 9.604958 13.828770 10.569449 43 H 6.509403 8.763870 8.638430 13.543822 9.826006 44 H 3.362205 5.082826 4.954865 9.800177 6.064200 45 H 2.556707 3.870163 3.483925 8.044565 4.413741 46 H 2.756317 4.798892 4.170234 8.520058 5.051944 47 H 2.703359 4.533261 4.421751 9.433937 5.597705 48 H 3.435155 5.727168 5.397663 10.191050 6.503889 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793124 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969159 9.001226 8.951525 7.851792 6.651541 27 C 8.629609 9.523787 9.272719 8.061628 6.992775 28 C 10.015914 10.908222 10.631950 9.400208 8.358312 29 C 10.781497 11.774918 11.625486 10.447671 9.322445 30 C 10.267565 11.364210 11.378698 10.293585 9.075427 31 C 8.911696 10.034874 10.111949 9.078042 7.825063 32 H 7.842199 8.271974 7.994965 7.245882 6.760500 33 H 9.008510 9.964314 10.021259 9.128828 8.081712 34 H 5.033286 5.923301 5.770249 4.662999 3.473472 35 H 6.797725 8.063971 8.383912 7.524645 6.151375 36 H 2.939967 4.261394 5.278709 5.289922 4.290128 37 H 1.085477 2.135634 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177842 8.955718 8.572888 7.310695 6.345516 42 H 11.860140 12.841148 12.662309 11.464738 10.363005 43 H 11.002522 12.152034 12.249442 11.209506 9.957819 44 H 7.009889 8.164866 8.485273 7.726480 6.497955 45 H 5.332730 6.430700 6.739302 6.041300 4.860145 46 H 6.416354 7.395331 7.257599 6.091070 4.863711 47 H 6.811917 7.961156 8.093218 7.110851 5.799089 48 H 7.819025 8.911518 8.890406 7.765954 6.489658 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444984 2.789238 2.385569 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397609 1.386460 32 H 5.515616 5.422732 6.202875 6.990208 7.063016 33 H 3.023728 3.494067 3.862118 3.852081 3.419340 34 H 3.192816 3.612046 4.998758 5.878699 5.632392 35 H 2.761175 4.047404 5.008479 5.061352 4.101101 36 H 7.271924 8.291046 9.587811 10.018608 9.198276 37 H 8.272873 9.075272 10.448506 11.099885 10.461016 38 H 9.976838 10.542792 11.928154 12.766053 12.311034 39 H 8.078081 8.101633 9.384513 10.524587 10.513264 40 H 5.842134 6.070889 7.414415 8.425280 8.267155 41 H 2.147055 1.082977 2.149561 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165481 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973923 4.903735 4.955808 4.027123 45 H 3.453105 4.465721 5.684373 6.108047 5.412635 46 H 3.330239 3.685943 4.787250 5.492677 5.259202 47 H 4.009708 4.749329 5.680503 6.003714 5.435130 48 H 2.665277 3.207397 3.967514 4.284898 3.887957 31 32 33 34 35 31 C 0.000000 32 H 6.375238 0.000000 33 H 2.970130 4.162347 0.000000 34 H 4.428717 4.969338 4.922916 0.000000 35 H 2.821327 7.100270 4.720838 3.481762 0.000000 36 H 7.828075 8.716050 8.491633 5.176632 5.218848 37 H 9.081439 8.303466 9.184986 5.562285 6.814882 38 H 10.966999 9.020384 10.801534 6.945617 8.936789 39 H 9.376385 7.298942 9.407793 4.962540 8.061059 40 H 7.074959 6.414934 7.504459 2.704990 5.604112 41 H 3.371173 5.063803 4.074890 3.175279 4.530891 42 H 3.392059 7.749130 4.614303 6.934010 6.070665 43 H 2.137670 7.868375 3.948391 6.553169 4.571866 44 H 2.794454 5.162731 2.689598 3.640505 2.568630 45 H 4.095212 4.609899 3.795323 2.551380 3.053840 46 H 4.260970 7.304631 6.152197 2.619825 3.063714 47 H 4.434542 8.526432 6.747275 3.867973 2.518159 48 H 3.081181 7.766463 5.620233 3.720723 2.482529 36 37 38 39 40 36 H 0.000000 37 H 2.324912 0.000000 38 H 4.727204 2.463012 0.000000 39 H 6.303777 4.963535 4.307103 0.000000 40 H 4.756840 4.301846 4.962571 2.478177 0.000000 41 H 8.187375 8.734865 9.995749 7.248814 5.381681 42 H 11.086744 12.184418 13.836731 11.499515 9.446262 43 H 9.712747 11.112663 13.068081 11.481058 9.189765 44 H 5.969025 7.012611 8.966106 8.252726 6.073848 45 H 4.769187 5.426233 7.243014 6.626354 4.572864 46 H 5.815098 6.862363 8.426549 6.310669 3.969491 47 H 5.433215 7.012647 8.901395 7.516314 5.117816 48 H 6.732356 8.112306 9.908608 8.019896 5.635985 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523747 0.000000 44 H 4.461825 5.952281 4.506312 0.000000 45 H 4.540450 7.163631 6.065944 1.773424 0.000000 46 H 3.524168 6.456829 6.094359 4.759449 4.398747 47 H 4.917280 6.927221 6.016203 4.914895 4.843462 48 H 3.562533 5.190022 4.588570 4.421630 4.744384 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328331 0.0737830 0.0661680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9591274566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9047300666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000049 -0.000015 0.000023 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2432 95. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 4 cycles NFock= 4 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 -0.000000061 -0.000003145 -0.000002012 2 9 -0.000000302 -0.000001566 -0.000000997 3 9 0.000002351 0.000002853 0.000001253 4 8 0.000000640 0.000000808 0.000000090 5 7 -0.000002100 0.000001511 0.000000689 6 7 -0.000001910 0.000001321 0.000001750 7 7 -0.000003363 0.000002775 0.000002464 8 7 0.000000308 -0.000000748 -0.000000656 9 7 -0.000000075 0.000001850 0.000001030 10 6 -0.000002596 0.000001771 0.000001899 11 6 -0.000002162 0.000000732 0.000001016 12 6 -0.000001756 -0.000000918 0.000000017 13 6 0.000000364 0.000000130 -0.000000267 14 6 0.000000746 -0.000001508 -0.000000787 15 6 0.000002447 -0.000000899 -0.000001038 16 6 0.000000334 -0.000001602 -0.000001433 17 6 -0.000000551 -0.000002531 -0.000001816 18 6 -0.000000000 -0.000001700 -0.000000757 19 6 0.000000344 0.000000972 0.000001008 20 6 0.000000040 -0.000000821 -0.000000331 21 6 -0.000000801 -0.000001173 -0.000000864 22 6 -0.000000462 -0.000000661 -0.000000306 23 6 -0.000000367 0.000000725 0.000000355 24 6 0.000000728 0.000000953 0.000000394 25 6 0.000000761 0.000000253 0.000000115 26 6 0.000000466 0.000000305 0.000000129 27 6 0.000001435 0.000001433 0.000000463 28 6 0.000001244 0.000001749 0.000001239 29 6 0.000001315 0.000001101 0.000000278 30 6 0.000000639 -0.000000077 -0.000000240 31 6 -0.000000124 -0.000000368 -0.000000031 32 1 -0.000003035 0.000003130 0.000002656 33 1 -0.000002234 0.000000744 0.000001136 34 1 0.000000474 0.000000379 0.000000466 35 1 0.000000344 -0.000001872 -0.000001355 36 1 -0.000000607 -0.000003340 -0.000001983 37 1 -0.000001377 -0.000002033 -0.000001052 38 1 -0.000001308 -0.000000903 -0.000000308 39 1 0.000001328 0.000001782 0.000000916 40 1 0.000001284 0.000000617 0.000000076 41 1 0.000001476 0.000001999 0.000000917 42 1 0.000001417 0.000001397 0.000000618 43 1 0.000000190 -0.000000638 -0.000000488 44 1 -0.000001874 -0.000000944 -0.000000408 45 1 -0.000001731 -0.000000603 0.000000111 46 1 0.000002722 -0.000000390 -0.000000884 47 1 0.000002736 -0.000001965 -0.000001892 48 1 0.000002665 -0.000000881 -0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003363 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000117 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 17 48 DE= -4.32D-11 DEPred=-3.94D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00239 0.00316 0.00355 0.00478 0.00725 Eigenvalues --- 0.00870 0.01010 0.01437 0.01559 0.01652 Eigenvalues --- 0.01807 0.01896 0.02043 0.02064 0.02124 Eigenvalues --- 0.02136 0.02154 0.02171 0.02179 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02230 Eigenvalues --- 0.02238 0.02243 0.02253 0.02284 0.02436 Eigenvalues --- 0.02480 0.02548 0.03175 0.03326 0.04583 Eigenvalues --- 0.04793 0.04888 0.05160 0.05488 0.05544 Eigenvalues --- 0.05640 0.06018 0.06404 0.06694 0.06900 Eigenvalues --- 0.07534 0.08453 0.08481 0.09417 0.12464 Eigenvalues --- 0.14852 0.15666 0.15762 0.15904 0.15996 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16017 0.16059 0.16164 0.16760 0.18561 Eigenvalues --- 0.19241 0.20070 0.20854 0.22034 0.22154 Eigenvalues --- 0.22631 0.22955 0.23385 0.23610 0.23935 Eigenvalues --- 0.24253 0.24718 0.24919 0.24982 0.25022 Eigenvalues --- 0.25156 0.25358 0.25790 0.25850 0.26702 Eigenvalues --- 0.28102 0.29358 0.30145 0.30226 0.30435 Eigenvalues --- 0.31536 0.33306 0.34419 0.34488 0.34541 Eigenvalues --- 0.34643 0.34715 0.34897 0.34970 0.35299 Eigenvalues --- 0.35360 0.35388 0.35426 0.35434 0.35463 Eigenvalues --- 0.35724 0.35925 0.35942 0.36517 0.36978 Eigenvalues --- 0.40565 0.41188 0.41880 0.42064 0.42318 Eigenvalues --- 0.42985 0.43721 0.45363 0.46176 0.46323 Eigenvalues --- 0.46521 0.46917 0.46954 0.47116 0.47391 Eigenvalues --- 0.47795 0.47883 0.49007 0.50483 0.52417 Eigenvalues --- 0.52590 0.53848 0.54173 0.55789 0.59396 Eigenvalues --- 0.64071 0.67547 1.26530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.51970295D-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= 2.38981137D-03 Quartic linear search produced a step of -0.25507. Iteration 1 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 -0.00000 0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 -0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 -0.00000 0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 -0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 -0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 -0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 -0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 -0.00000 -0.00000 -0.00000 2.93715 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 -0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 -0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 -0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 -0.00000 0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 -0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 -0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 -0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 0.00000 2.64948 R40 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 -0.00000 0.00000 0.00000 2.63927 R45 2.62207 -0.00000 -0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 0.00000 0.00000 -0.00000 0.00000 2.11132 A5 2.25209 -0.00000 -0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 -0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 -0.00000 0.00000 0.00000 1.78440 A8 1.96157 0.00000 -0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 -0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 -0.00000 0.00000 1.92760 A13 2.14382 -0.00000 -0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94252 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 -0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 -0.00000 -0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91712 0.00000 0.00000 0.00000 0.00000 1.91712 A22 1.93023 0.00000 -0.00000 0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91084 -0.00000 -0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 0.00000 -0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 -0.00000 0.00000 0.00000 1.93941 A28 1.91428 -0.00000 -0.00000 -0.00000 -0.00000 1.91428 A29 1.89001 -0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 -0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 -0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 -0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 -0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 -0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14632 0.00000 -0.00000 0.00000 0.00000 2.14632 A42 1.92652 0.00000 -0.00000 0.00000 0.00000 1.92652 A43 2.10850 0.00000 0.00000 -0.00000 0.00000 2.10850 A44 2.24786 -0.00000 -0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 0.00000 -0.00000 0.00000 0.00000 2.08367 A47 2.20901 0.00000 -0.00000 0.00000 0.00000 2.20901 A48 2.11575 -0.00000 -0.00000 0.00000 -0.00000 2.11575 A49 2.08942 0.00000 -0.00000 0.00000 -0.00000 2.08942 A50 2.07802 0.00000 0.00000 -0.00000 0.00000 2.07802 A51 2.10703 -0.00000 -0.00000 0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 -0.00000 0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 -0.00000 0.00000 2.07827 A54 2.08879 0.00000 -0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 -0.00000 0.00000 -0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 -0.00000 -0.00000 0.00000 -0.00000 2.08858 A61 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 -0.00000 0.00000 2.10204 A63 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 -0.00000 0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 -0.00000 0.00000 2.09376 A66 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 -0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 -0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 -0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 -0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 -0.00000 0.00000 0.00000 2.05423 A83 2.14546 -0.00000 -0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 -0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14089 0.00000 0.00000 0.00000 0.00001 3.14090 D3 0.00757 -0.00000 -0.00000 -0.00000 -0.00000 0.00757 D4 -3.10946 -0.00000 0.00000 -0.00000 -0.00000 -3.10946 D5 1.27563 -0.00000 -0.00000 -0.00000 -0.00000 1.27563 D6 -0.83546 0.00000 0.00000 -0.00000 -0.00000 -0.83546 D7 -2.94219 -0.00000 -0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03180 D103 0.00086 0.00000 -0.00000 0.00000 0.00000 0.00086 D104 3.13586 -0.00000 -0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 -0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 -0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 -0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 -0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 -0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 -0.00000 0.00000 0.00000 0.00033 D121 3.13095 -0.00000 -0.00000 0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 -0.00000 0.00000 -0.00000 -0.00971 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 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.131465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995852 7.981720 6.703363 2 9 0 -2.019125 10.795493 2.824710 3 9 0 2.458087 9.483304 0.049507 4 8 0 1.048854 8.394395 4.501518 5 7 0 1.084620 11.154918 5.098727 6 7 0 2.103591 10.869107 5.935431 7 7 0 2.711687 12.476400 4.463122 8 7 0 -0.528920 7.361623 6.475422 9 7 0 3.815445 4.270387 11.915547 10 6 0 3.051760 11.688464 5.515788 11 6 0 1.465418 12.105443 4.226603 12 6 0 -0.144988 10.402898 5.142846 13 6 0 -0.085090 9.167216 4.201966 14 6 0 -1.387793 8.320209 4.370314 15 6 0 -1.375329 7.097893 3.445198 16 6 0 -1.519085 7.872607 5.797877 17 6 0 -2.201537 7.295839 8.059981 18 6 0 -0.887851 7.036262 7.763463 19 6 0 3.017129 4.742046 11.213146 20 6 0 0.112480 6.452955 8.663844 21 6 0 -0.089579 6.420043 10.051920 22 6 0 0.857708 5.856812 10.892154 23 6 0 2.035662 5.320779 10.350530 24 6 0 2.253425 5.355838 8.965943 25 6 0 1.296641 5.918343 8.134730 26 6 0 0.059692 9.645614 2.766262 27 6 0 1.200286 9.326759 2.029619 28 6 0 1.345757 9.805276 0.735352 29 6 0 0.387830 10.604191 0.126924 30 6 0 -0.755486 10.928780 0.851343 31 6 0 -0.898601 10.448960 2.144231 32 1 0 4.022045 11.722427 5.992509 33 1 0 0.811049 12.491610 3.458146 34 1 0 0.855566 7.946886 5.349861 35 1 0 -2.243425 8.954085 4.123293 36 1 0 -2.739605 7.103061 8.977556 37 1 0 -0.985898 6.854336 10.483501 38 1 0 0.697874 5.836612 11.965249 39 1 0 3.166243 4.940463 8.551276 40 1 0 1.456591 5.940912 7.062130 41 1 0 1.970584 8.710525 2.476536 42 1 0 0.536236 10.961482 -0.886384 43 1 0 -1.537088 11.549966 0.426746 44 1 0 -0.973287 11.057960 4.870489 45 1 0 -0.280349 10.077087 6.175387 46 1 0 -0.495826 6.482841 3.648739 47 1 0 -2.271344 6.491217 3.599236 48 1 0 -1.345555 7.410972 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890323 0.000000 3 F 8.733499 5.428538 0.000000 4 O 4.623643 4.241397 4.795003 0.000000 5 N 5.412420 3.864398 5.493207 2.824610 0.000000 6 N 5.910249 5.165151 6.057245 3.048406 1.349096 7 N 7.602423 5.281139 5.338814 4.407863 2.190356 8 N 2.553866 5.228754 7.397035 2.729888 4.346019 9 N 9.345300 12.619926 13.031493 8.923525 10.065942 10 C 7.191933 5.809749 5.924138 3.986386 2.080445 11 C 6.560668 3.977853 5.030819 3.744459 1.345030 12 C 4.052745 3.006705 5.793424 2.422942 1.442018 13 C 4.016830 2.878995 4.879608 1.404568 2.474543 14 C 2.853689 2.985716 5.900251 2.441305 3.831316 15 C 3.744714 3.804172 5.649423 2.945062 5.024436 16 C 1.735699 4.199169 7.173284 2.923546 4.247547 17 C 1.715163 6.299913 9.521806 4.943130 5.870293 18 C 2.541923 6.308952 8.757194 4.029348 5.287229 19 C 8.184717 11.505387 12.141618 7.890483 9.068938 20 C 3.980243 7.582668 9.428239 4.687318 5.980265 21 C 4.700861 8.666041 10.766728 6.000089 6.952115 22 C 6.075453 9.886879 11.544507 6.878670 7.853993 23 C 6.760072 10.151441 11.118279 6.680708 7.907154 24 C 6.290424 9.249825 9.827548 5.533075 7.067587 25 C 4.973112 7.935818 8.912280 4.403688 6.056730 26 C 5.254108 2.376366 3.627589 2.356927 2.961228 27 C 6.423440 3.626838 2.351045 2.646227 3.574208 28 C 7.602110 4.082693 1.345856 4.032708 4.574796 29 C 7.847051 3.620509 2.355493 4.945424 5.050509 30 C 6.924633 2.347068 3.613778 4.796095 4.634372 31 C 5.592085 1.355991 4.072803 3.683832 3.627753 32 H 7.984302 6.884032 6.540559 4.705180 3.122399 33 H 6.735209 3.359753 4.835438 4.234660 2.133798 34 H 4.082475 4.770198 5.746512 0.978423 3.225988 35 H 2.858041 2.264379 6.243398 3.360864 4.107435 36 H 2.451461 7.211841 10.601492 6.004572 6.788782 37 H 4.427229 8.675100 11.297820 6.503547 7.195682 38 H 6.777356 10.748118 12.584976 7.897641 8.693853 39 H 7.115859 9.693450 9.665349 5.728310 7.407611 40 H 4.910995 7.321427 7.920127 3.569673 5.583831 41 H 6.562219 4.515097 2.593321 2.247237 3.692678 42 H 8.885881 4.508840 2.598926 5.990175 6.013293 43 H 7.365887 2.559652 4.513849 5.766150 5.371855 44 H 4.112596 2.312548 6.123377 3.364487 2.072794 45 H 3.470343 3.842719 6.736321 2.720307 2.045497 46 H 4.222261 4.647411 5.539211 2.601405 5.140873 47 H 3.518823 4.380673 6.627268 3.931910 5.938104 48 H 4.645723 3.477139 4.927384 3.335238 5.216814 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418614 6.380583 0.000000 9 N 9.068371 11.139819 7.617362 0.000000 10 C 1.321541 1.358160 5.697695 9.826902 0.000000 11 C 2.203607 1.321642 5.615906 11.226334 2.086229 12 C 2.429331 3.594722 3.342532 9.958022 3.465684 13 C 3.269811 4.340607 2.936963 9.934407 4.233516 14 C 4.597416 5.838517 2.467393 10.020244 5.689191 15 C 5.703174 6.831413 3.157249 10.328878 6.705207 16 C 4.703373 6.393428 1.304070 8.880264 5.960954 17 C 5.984655 7.994710 2.304951 7.760337 7.305150 18 C 5.194337 7.310543 1.376133 6.856446 6.497351 19 C 8.138164 10.270169 6.471683 1.163244 8.984087 20 C 5.559781 7.789983 2.454844 5.389724 6.779394 21 C 6.445902 8.704092 3.724369 4.831495 7.628943 22 C 7.158522 9.412154 4.867721 3.508887 8.229663 23 C 7.090957 9.290937 5.075292 2.592341 8.059442 24 C 6.293059 8.437287 4.238786 3.509740 7.255554 25 C 5.477057 7.647953 2.858152 4.832671 6.575227 26 C 3.964605 4.233883 4.395560 11.256472 4.548143 27 C 4.295365 4.257524 5.159174 11.407783 4.599890 28 C 5.361610 4.785074 6.514159 12.717354 5.413817 29 C 6.062406 5.263847 7.187357 13.814385 6.108358 30 C 5.833166 5.240359 6.663799 13.698329 6.068715 31 C 4.854160 4.745730 5.331747 12.485015 5.339394 32 H 2.100447 2.150474 6.321479 9.521447 1.081604 33 H 3.231117 2.150031 6.100511 12.171381 3.146382 34 H 3.231074 4.974735 1.877824 8.086146 4.341683 35 H 5.084063 6.088951 3.317826 10.925481 6.120038 36 H 6.847932 8.886477 3.348829 7.721691 8.157798 37 H 6.807957 9.029104 4.065817 5.637414 8.021823 38 H 7.978769 10.218814 5.828283 3.489237 9.021114 39 H 6.566636 8.585452 4.881129 3.491243 7.400191 40 H 5.096585 7.144419 2.510957 5.648938 6.161988 41 H 4.079353 4.321756 4.904911 10.593076 4.390230 42 H 7.000163 5.970324 8.263760 14.812609 6.916948 43 H 6.638050 5.933186 7.425975 14.616238 6.853835 44 H 3.261433 3.969503 4.054155 10.892012 4.124919 45 H 2.523498 4.200100 2.743274 9.134699 3.759596 46 H 5.587956 6.846467 2.960319 9.582386 6.570370 47 H 6.615420 7.835772 3.473629 10.542396 7.682447 48 H 6.030469 6.810524 4.158389 11.272846 6.881280 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322328 1.554270 0.000000 14 C 4.742305 2.545381 1.562945 0.000000 15 C 5.809990 3.913925 2.553333 1.532988 0.000000 16 C 5.412306 2.952894 2.505850 1.501839 2.481118 17 C 7.160561 4.732113 4.781807 3.914735 4.692337 18 C 6.613914 4.330557 4.227251 3.662229 4.346130 19 C 10.268360 8.882161 8.852262 8.889935 9.229557 20 C 7.312330 5.297714 5.226337 4.916488 5.464777 21 C 8.287105 6.321805 6.462890 6.129978 6.764718 22 C 9.156652 7.397759 7.523713 7.324274 7.872984 23 C 9.157474 7.596259 7.556289 7.515291 7.904214 24 C 8.284894 6.770618 6.533814 6.570066 6.832366 25 C 7.319983 5.580404 5.284978 5.210180 5.524715 26 C 3.187384 2.502704 1.520221 2.534738 3.001853 27 C 3.552199 3.558092 2.529177 3.631825 3.688563 28 C 4.182573 4.690999 3.804189 4.784420 4.698670 29 C 4.496923 5.048157 4.346782 5.135735 5.139435 30 C 4.208246 4.366493 3.844374 4.425790 4.667760 31 C 3.559325 3.092207 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157879 6.593402 7.550282 33 H 1.080671 2.848673 3.522489 4.802868 5.820017 34 H 4.350543 2.660068 1.921380 2.476195 3.053755 35 H 4.867982 2.746268 2.170259 1.093125 2.158438 36 H 8.079455 5.685593 5.840672 4.953334 5.698093 37 H 8.528297 6.466995 6.754151 6.299314 7.053275 38 H 9.988694 8.252671 8.483780 8.258408 8.858909 39 H 8.540056 7.240156 6.881360 7.045735 7.166060 40 H 6.785406 5.114493 4.578904 4.582298 4.737148 41 H 3.852713 3.801182 2.722402 3.875235 3.838492 42 H 5.321152 6.093250 5.431090 6.189595 6.110973 43 H 4.874680 5.049287 4.694473 5.099544 5.381280 44 H 2.731134 1.090579 2.193338 2.813764 4.227910 45 H 3.310542 1.091154 2.181830 2.751607 4.186706 46 H 5.982813 4.209785 2.771395 2.166148 1.092356 47 H 6.773220 4.712258 3.507700 2.172657 1.092990 48 H 5.769080 4.233849 2.815377 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227434 1.371522 0.000000 19 C 7.726759 6.610506 5.693208 0.000000 20 C 3.590430 2.535701 1.466831 4.226481 0.000000 21 C 4.717024 3.032360 2.500799 3.716955 1.403091 22 C 5.971954 4.410327 3.771841 2.451294 2.424070 23 C 6.314642 5.205894 4.264121 1.429097 2.797385 24 C 5.531962 4.942778 3.759973 2.451511 2.424577 25 C 4.148295 3.760363 2.481852 3.717580 1.402858 26 C 3.850556 6.217561 5.716518 10.204963 6.706514 27 C 4.869220 7.215421 6.517949 10.423900 7.311294 28 C 6.129575 8.516499 7.877233 11.756443 8.695977 29 C 6.577049 8.976826 8.524917 12.813363 9.496714 30 C 5.864425 8.200841 7.933891 12.644180 9.045527 31 C 4.513504 6.829049 6.574374 11.408200 7.713345 32 H 6.750046 7.912149 7.014521 8.774431 7.084354 33 H 5.677944 7.566280 7.154218 11.183137 8.003289 34 H 2.417685 4.136966 3.113554 7.022925 3.710322 35 H 2.120965 4.271890 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215282 6.611523 2.942012 37 H 4.824546 2.747027 2.727878 4.584580 2.163028 38 H 6.862701 5.078095 4.648515 2.672579 3.409082 39 H 6.175029 5.882366 4.631274 2.673416 3.409659 40 H 3.766223 4.026591 2.681058 4.593854 2.152746 41 H 4.889908 7.112158 6.239023 9.652587 6.843388 42 H 7.644922 10.048372 9.604959 13.828769 10.569448 43 H 6.509404 8.763867 8.638429 13.543821 9.826005 44 H 3.362204 5.082815 4.954861 9.800178 6.064198 45 H 2.556700 3.870142 3.483915 8.044566 4.413735 46 H 2.756320 4.798902 4.170241 8.520063 5.051951 47 H 2.703360 4.533270 4.421755 9.433938 5.597708 48 H 3.435156 5.727173 5.397667 10.191054 6.503893 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793124 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969153 9.001221 8.951524 7.851795 6.651545 27 C 8.629604 9.523782 9.272717 8.061632 6.992780 28 C 10.015909 10.908216 10.631948 9.400212 8.358317 29 C 10.781491 11.774913 11.625485 10.447675 9.322450 30 C 10.267559 11.364204 11.378697 10.293588 9.075431 31 C 8.911690 10.034869 10.111947 9.078045 7.825066 32 H 7.842165 8.271940 7.994946 7.245881 6.760498 33 H 9.008491 9.964296 10.021250 9.128829 8.081713 34 H 5.033280 5.923295 5.770248 4.663002 3.473476 35 H 6.797723 8.063969 8.383911 7.524646 6.151376 36 H 2.939967 4.261394 5.278708 5.289921 4.290127 37 H 1.085477 2.135634 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413024 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177837 8.955713 8.572887 7.310700 6.345522 42 H 11.860135 12.841143 12.662308 11.464743 10.363010 43 H 11.002516 12.152029 12.249441 11.209509 9.957822 44 H 7.009881 8.164859 8.485273 7.726487 6.497961 45 H 5.332717 6.430691 6.739301 6.041308 4.860151 46 H 6.416362 7.395338 7.257604 6.091073 4.863714 47 H 6.811923 7.961161 8.093219 7.110848 5.799087 48 H 7.819028 8.911522 8.890410 7.765956 6.489661 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515620 5.422734 6.202877 6.990212 7.063021 33 H 3.023728 3.494063 3.862112 3.852078 3.419341 34 H 3.192816 3.612048 4.998759 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061356 4.101103 36 H 7.271920 8.291044 9.587809 10.018605 9.198272 37 H 8.272864 9.075263 10.448496 11.099875 10.461007 38 H 9.976830 10.542784 11.928145 12.766044 12.311026 39 H 8.078088 8.101642 9.384522 10.524595 10.513272 40 H 5.842143 6.070900 7.414426 8.425290 8.267164 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736702 3.973917 4.903727 4.955801 4.027116 45 H 3.453105 4.465721 5.684372 6.108045 5.412632 46 H 3.330240 3.685949 4.787257 5.492682 5.259204 47 H 4.009713 4.749338 5.680514 6.003725 5.435137 48 H 2.665283 3.207410 3.967527 4.284910 3.887962 31 32 33 34 35 31 C 0.000000 32 H 6.375243 0.000000 33 H 2.970134 4.162347 0.000000 34 H 4.428717 4.969336 4.922914 0.000000 35 H 2.821327 7.100268 4.720838 3.481761 0.000000 36 H 7.828069 8.716017 8.491613 5.176627 5.218846 37 H 9.081430 8.303422 9.184960 5.562276 6.814878 38 H 10.966990 9.020341 10.801510 6.945609 8.936786 39 H 9.376392 7.298954 9.407802 4.962547 8.061061 40 H 7.074967 6.414949 7.504470 2.705001 5.604114 41 H 3.371173 5.063804 4.074884 3.175281 4.530894 42 H 3.392059 7.749133 4.614299 6.934011 6.070669 43 H 2.137670 7.868381 3.948395 6.553170 4.571867 44 H 2.794448 5.162731 2.689595 3.640505 2.568626 45 H 4.095210 4.609900 3.795322 2.551382 3.053832 46 H 4.260970 7.304634 6.152199 2.619829 3.063715 47 H 4.434545 8.526433 6.747279 3.867974 2.518161 48 H 3.081183 7.766471 5.620238 3.720727 2.482528 36 37 38 39 40 36 H 0.000000 37 H 2.324914 0.000000 38 H 4.727205 2.463012 0.000000 39 H 6.303775 4.963535 4.307103 0.000000 40 H 4.756838 4.301846 4.962571 2.478177 0.000000 41 H 8.187374 8.734856 9.995741 7.248824 5.381693 42 H 11.086742 12.184409 13.836722 11.499524 9.446272 43 H 9.712742 11.112654 13.068073 11.481065 9.189773 44 H 5.969012 7.012597 8.966096 8.252737 6.073860 45 H 4.769164 5.426211 7.243000 6.626368 4.572879 46 H 5.815110 6.862372 8.426557 6.310670 3.969491 47 H 5.433226 7.012656 8.901401 7.516309 5.117809 48 H 6.732363 8.112310 9.908612 8.019898 5.635987 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952273 4.506306 0.000000 45 H 4.540450 7.163628 6.065941 1.773424 0.000000 46 H 3.524176 6.456835 6.094360 4.759448 4.398748 47 H 4.917290 6.927233 6.016209 4.914894 4.843458 48 H 3.562547 5.190034 4.588574 4.421627 4.744383 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737831 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596365475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052391492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000012 0.000003 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000203 -0.000003038 -0.000001909 2 9 -0.000000462 -0.000001490 -0.000000939 3 9 0.000002226 0.000002851 0.000001344 4 8 0.000000570 0.000000825 0.000000233 5 7 -0.000001991 0.000000435 0.000000854 6 7 -0.000002360 0.000001509 0.000001402 7 7 -0.000002617 0.000002187 0.000002090 8 7 0.000000502 -0.000000903 -0.000000657 9 7 -0.000000036 0.000001805 0.000001068 10 6 -0.000002761 0.000002351 0.000002034 11 6 -0.000002518 0.000001375 0.000001596 12 6 -0.000001466 -0.000000341 0.000000136 13 6 0.000000277 -0.000000070 -0.000000045 14 6 0.000000702 -0.000001372 -0.000001022 15 6 0.000002403 -0.000000954 -0.000001180 16 6 0.000000384 -0.000001644 -0.000001103 17 6 -0.000000589 -0.000002775 -0.000001721 18 6 0.000000042 -0.000001367 -0.000001070 19 6 0.000000245 0.000001069 0.000000928 20 6 -0.000000014 -0.000000872 -0.000000443 21 6 -0.000000751 -0.000001058 -0.000000645 22 6 -0.000000794 -0.000000609 -0.000000206 23 6 -0.000000083 0.000000579 0.000000325 24 6 0.000000780 0.000001015 0.000000352 25 6 0.000000697 0.000000135 -0.000000037 26 6 0.000000502 0.000000208 0.000000090 27 6 0.000001293 0.000001427 0.000000650 28 6 0.000001520 0.000001780 0.000000858 29 6 0.000001180 0.000001092 0.000000406 30 6 0.000000545 -0.000000053 -0.000000134 31 6 0.000000144 -0.000000441 -0.000000350 32 1 -0.000003050 0.000003066 0.000002650 33 1 -0.000002319 0.000000804 0.000000967 34 1 0.000000528 0.000000420 0.000000230 35 1 0.000000328 -0.000002022 -0.000001380 36 1 -0.000000727 -0.000003369 -0.000001991 37 1 -0.000001353 -0.000002093 -0.000001057 38 1 -0.000001333 -0.000000934 -0.000000276 39 1 0.000001371 0.000001820 0.000000898 40 1 0.000001326 0.000000689 0.000000144 41 1 0.000001508 0.000001963 0.000000960 42 1 0.000001449 0.000001386 0.000000587 43 1 0.000000212 -0.000000648 -0.000000466 44 1 -0.000001871 -0.000001055 -0.000000258 45 1 -0.000001688 -0.000000550 -0.000000039 46 1 0.000002775 -0.000000385 -0.000000828 47 1 0.000002787 -0.000001880 -0.000001876 48 1 0.000002689 -0.000000867 -0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003369 RMS 0.000001389 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 0.000000046 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= -2.73D-12 DEPred=-2.13D-11 R= 1.28D-01 Trust test= 1.28D-01 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00306 0.00315 0.00441 0.00776 Eigenvalues --- 0.00869 0.01000 0.01453 0.01549 0.01651 Eigenvalues --- 0.01807 0.01897 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02171 0.02178 0.02192 Eigenvalues --- 0.02196 0.02205 0.02217 0.02224 0.02231 Eigenvalues --- 0.02235 0.02243 0.02250 0.02286 0.02438 Eigenvalues --- 0.02482 0.02558 0.03157 0.03346 0.04588 Eigenvalues --- 0.04792 0.04866 0.05159 0.05484 0.05541 Eigenvalues --- 0.05640 0.06017 0.06380 0.06686 0.06901 Eigenvalues --- 0.07608 0.08453 0.08459 0.09421 0.12461 Eigenvalues --- 0.14900 0.15676 0.15781 0.15919 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16012 Eigenvalues --- 0.16017 0.16050 0.16176 0.16782 0.18561 Eigenvalues --- 0.19258 0.20050 0.20669 0.22034 0.22209 Eigenvalues --- 0.22642 0.22958 0.23393 0.23613 0.23926 Eigenvalues --- 0.24301 0.24722 0.24924 0.24989 0.25016 Eigenvalues --- 0.25161 0.25388 0.25775 0.25847 0.26790 Eigenvalues --- 0.27967 0.29356 0.30143 0.30240 0.30463 Eigenvalues --- 0.31522 0.33312 0.34413 0.34487 0.34543 Eigenvalues --- 0.34642 0.34705 0.34903 0.34972 0.35298 Eigenvalues --- 0.35360 0.35388 0.35426 0.35436 0.35458 Eigenvalues --- 0.35725 0.35928 0.35942 0.36524 0.36977 Eigenvalues --- 0.40349 0.41200 0.41843 0.42126 0.42311 Eigenvalues --- 0.43059 0.43704 0.45366 0.46214 0.46479 Eigenvalues --- 0.46559 0.46903 0.46963 0.47111 0.47392 Eigenvalues --- 0.47789 0.47888 0.49043 0.50430 0.52480 Eigenvalues --- 0.52607 0.53798 0.54206 0.55829 0.59412 Eigenvalues --- 0.64145 0.67565 1.26455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.61813161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56734817D-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 3.28000 0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 -0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -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 0.000202 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.378149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981720 6.703363 2 9 0 -2.019126 10.795482 2.824706 3 9 0 2.458110 9.483325 0.049526 4 8 0 1.048857 8.394394 4.501522 5 7 0 1.084610 11.154927 5.098722 6 7 0 2.103597 10.869116 5.935404 7 7 0 2.711650 12.476439 4.463109 8 7 0 -0.528920 7.361617 6.475422 9 7 0 3.815437 4.270367 11.915543 10 6 0 3.051751 11.688490 5.515757 11 6 0 1.465381 12.105472 4.226607 12 6 0 -0.144991 10.402895 5.142850 13 6 0 -0.085088 9.167213 4.201969 14 6 0 -1.387790 8.320203 4.370314 15 6 0 -1.375315 7.097886 3.445199 16 6 0 -1.519084 7.872602 5.797876 17 6 0 -2.201537 7.295837 8.059981 18 6 0 -0.887852 7.036258 7.763464 19 6 0 3.017122 4.742028 11.213144 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089555 6.420089 10.051924 22 6 0 0.857730 5.856853 10.892158 23 6 0 2.035656 5.320766 10.350528 24 6 0 2.253394 5.355774 8.965936 25 6 0 1.296612 5.918283 8.134724 26 6 0 0.059697 9.645614 2.766267 27 6 0 1.200298 9.326768 2.029630 28 6 0 1.345774 9.805289 0.735365 29 6 0 0.387845 10.604198 0.126933 30 6 0 -0.755477 10.928778 0.851345 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022043 11.722456 5.992461 33 1 0 0.810994 12.491643 3.458168 34 1 0 0.855567 7.946882 5.349864 35 1 0 -2.243423 8.954074 4.123289 36 1 0 -2.739603 7.103057 8.977557 37 1 0 -0.985851 6.854428 10.483509 38 1 0 0.697917 5.836694 11.965257 39 1 0 3.166191 4.940356 8.551265 40 1 0 1.456542 5.940814 7.062119 41 1 0 1.970598 8.710538 2.476550 42 1 0 0.536254 10.961492 -0.886373 43 1 0 -1.537081 11.549961 0.426746 44 1 0 -0.973298 11.057948 4.870498 45 1 0 -0.280342 10.077083 6.175393 46 1 0 -0.495814 6.482835 3.648750 47 1 0 -2.271332 6.491208 3.599229 48 1 0 -1.345532 7.410963 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890320 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623642 4.241398 4.795002 0.000000 5 N 5.412419 3.864392 5.493190 2.824618 0.000000 6 N 5.910261 5.165144 6.057199 3.048400 1.349096 7 N 7.602421 5.281120 5.338796 4.407885 2.190356 8 N 2.553866 5.228755 7.397036 2.729888 4.346031 9 N 9.345299 12.619928 13.031487 8.923524 10.065964 10 C 7.191943 5.809735 5.924091 3.986392 2.080445 11 C 6.560658 3.977837 5.030823 3.744485 1.345030 12 C 4.052739 3.006710 5.793419 2.422943 1.442018 13 C 4.016828 2.878996 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900255 2.441304 3.831318 15 C 3.744720 3.804172 5.649431 2.945057 5.024435 16 C 1.735699 4.199168 7.173287 2.923546 4.247552 17 C 1.715163 6.299913 9.521807 4.943128 5.870297 18 C 2.541923 6.308952 8.757193 4.029346 5.287237 19 C 8.184715 11.505390 12.141612 7.890482 9.068959 20 C 3.980243 7.582669 9.428237 4.687317 5.980278 21 C 4.700863 8.666026 10.766708 6.000069 6.952091 22 C 6.075454 9.886867 11.544487 6.878653 7.853977 23 C 6.760070 10.151442 11.118274 6.680706 7.907174 24 C 6.290421 9.249841 9.827561 5.533092 7.067643 25 C 4.973108 7.935835 8.912297 4.403710 6.056789 26 C 5.254107 2.376366 3.627590 2.356926 2.961219 27 C 6.423441 3.626838 2.351046 2.646225 3.574196 28 C 7.602112 4.082693 1.345856 4.032707 4.574780 29 C 7.847052 3.620508 2.355493 4.945423 5.050492 30 C 6.924633 2.347068 3.613778 4.796094 4.634358 31 C 5.592083 1.355990 4.072803 3.683831 3.627742 32 H 7.984318 6.884017 6.540495 4.705182 3.122399 33 H 6.735189 3.359735 4.835474 4.234692 2.133798 34 H 4.082474 4.770200 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243402 3.360864 4.107435 36 H 2.451463 7.211842 10.601493 6.004571 6.788786 37 H 4.427233 8.675069 11.297786 6.503514 7.195625 38 H 6.777359 10.748097 12.584946 7.897615 8.693816 39 H 7.115855 9.693477 9.665377 5.728342 7.407694 40 H 4.910988 7.321458 7.920163 3.569722 5.583926 41 H 6.562220 4.515097 2.593322 2.247235 3.692668 42 H 8.885883 4.508840 2.598926 5.990173 6.013275 43 H 7.365886 2.559652 4.513849 5.766149 5.371841 44 H 4.112578 2.312556 6.123380 3.364487 2.072794 45 H 3.470345 3.842730 6.736313 2.720304 2.045497 46 H 4.222262 4.647413 5.539226 2.601401 5.140876 47 H 3.518835 4.380669 6.627275 3.931908 5.938105 48 H 4.645731 3.477141 4.927388 3.335228 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380604 0.000000 9 N 9.068404 11.139871 7.617360 0.000000 10 C 1.321541 1.358160 5.697718 9.826954 0.000000 11 C 2.203606 1.321642 5.615920 11.226369 2.086229 12 C 2.429332 3.594723 3.342532 9.958025 3.465685 13 C 3.269803 4.340612 2.936963 9.934406 4.233513 14 C 4.597417 5.838520 2.467392 10.020241 5.689193 15 C 5.703168 6.831417 3.157244 10.328867 6.705205 16 C 4.703385 6.393437 1.304071 8.880263 5.960967 17 C 5.984675 7.994719 2.304952 7.760335 7.305170 18 C 5.194359 7.310562 1.376132 6.856446 6.497377 19 C 8.138198 10.270218 6.471681 1.163244 8.984138 20 C 5.559808 7.790013 2.454844 5.389723 6.779429 21 C 6.445890 8.704078 3.724363 4.831495 7.628936 22 C 7.158518 9.412152 4.867717 3.508887 8.229665 23 C 7.090989 9.290981 5.075290 2.592341 8.059489 24 C 6.293131 8.437376 4.238789 3.509740 7.255646 25 C 5.477133 7.648039 2.858157 4.832670 6.575316 26 C 3.964583 4.233875 4.395560 11.256470 4.548123 27 C 4.295329 4.257515 5.159175 11.407779 4.599858 28 C 5.361569 4.785054 6.514159 12.717349 5.413774 29 C 6.062370 5.263819 7.187358 13.814382 6.108315 30 C 5.833139 5.240331 6.663799 13.698328 6.068680 31 C 4.854141 4.745711 5.331747 12.485015 5.339370 32 H 2.100448 2.150474 6.321506 9.521513 1.081604 33 H 3.231117 2.150031 6.100522 12.171412 3.146382 34 H 3.231081 4.974763 1.877824 8.086145 4.341701 35 H 5.084066 6.088947 3.317827 10.925481 6.120038 36 H 6.847955 8.886486 3.348828 7.721687 8.157820 37 H 6.807912 9.029049 4.065806 5.637416 8.021779 38 H 7.978743 10.218785 5.828277 3.489238 9.021092 39 H 6.566737 8.585579 4.881134 3.491242 7.400319 40 H 5.096697 7.144546 2.510967 5.648938 6.162118 41 H 4.079315 4.321757 4.904911 10.593070 4.390201 42 H 7.000124 5.970291 8.263760 14.812605 6.916902 43 H 6.638027 5.933153 7.425975 14.616238 6.853802 44 H 3.261436 3.969499 4.054148 10.892011 4.124919 45 H 2.523505 4.200100 2.743276 9.134697 3.759600 46 H 5.587950 6.846481 2.960310 9.582368 6.570371 47 H 6.615420 7.835776 3.473629 10.542389 7.682449 48 H 6.030453 6.810520 4.158383 11.272831 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322337 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809997 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501838 2.481118 17 C 7.160560 4.732108 4.781805 3.914735 4.692338 18 C 6.613923 4.330554 4.227249 3.662228 4.346128 19 C 10.268393 8.882164 8.852261 8.889932 9.229546 20 C 7.312347 5.297713 5.226336 4.916487 5.464772 21 C 8.287082 6.321774 6.462870 6.129971 6.764718 22 C 9.156639 7.397735 7.523697 7.324268 7.872982 23 C 9.157503 7.596260 7.556288 7.515289 7.904204 24 C 8.284963 6.770647 6.533830 6.570068 6.832351 25 C 7.320052 5.580437 5.284998 5.210183 5.524699 26 C 3.187388 2.502703 1.520221 2.534739 3.001854 27 C 3.552207 3.558088 2.529176 3.631828 3.688568 28 C 4.182573 4.690995 3.804189 4.784423 4.698676 29 C 4.496914 5.048155 4.346782 5.135738 5.139441 30 C 4.208231 4.366493 3.844375 4.425791 4.667764 31 C 3.559315 3.092209 2.557135 3.118707 3.626216 32 H 3.130729 4.452781 5.157873 6.593404 7.550276 33 H 1.080671 2.848672 3.522505 4.802872 5.820029 34 H 4.350569 2.660070 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079453 5.685589 5.840670 4.953335 5.698095 37 H 8.528236 6.466939 6.754116 6.299301 7.053279 38 H 9.988658 8.252631 8.483755 8.258399 8.858910 39 H 8.540158 7.240204 6.881389 7.045740 7.166039 40 H 6.785514 5.114554 4.578944 4.582306 4.737124 41 H 3.852729 3.801177 2.722401 3.875238 3.838497 42 H 5.321141 6.093247 5.431090 6.189598 6.110980 43 H 4.874660 5.049289 4.694474 5.099545 5.381283 44 H 2.731127 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982829 4.209784 2.771395 2.166148 1.092356 47 H 6.773225 4.712259 3.507699 2.172657 1.092990 48 H 5.769083 4.233848 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032365 2.500799 3.716956 1.403091 22 C 5.971951 4.410330 3.771840 2.451294 2.424069 23 C 6.314641 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942773 3.759972 2.451511 2.424577 25 C 4.148297 3.760357 2.481851 3.717580 1.402858 26 C 3.850556 6.217559 5.716516 10.204962 6.706513 27 C 4.869222 7.215421 6.517948 10.423896 7.311292 28 C 6.129577 8.516500 7.877232 11.756439 8.695975 29 C 6.577051 8.976827 8.524916 12.813360 9.496713 30 C 5.864425 8.200841 7.933890 12.644178 9.045526 31 C 4.513504 6.829048 6.574372 11.408200 7.713344 32 H 6.750062 7.912177 7.014554 8.774495 7.084397 33 H 5.677944 7.566270 7.154220 11.183165 8.003300 34 H 2.417685 4.136965 3.113552 7.022923 3.710321 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824538 2.747038 2.727877 4.584582 2.163028 38 H 6.862697 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882359 4.631274 2.673416 3.409659 40 H 3.766227 4.026582 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239022 9.652582 6.843385 42 H 7.644923 10.048373 9.604958 13.828765 10.569447 43 H 6.509404 8.763866 8.638428 13.543821 9.826004 44 H 3.362193 5.082800 4.954850 9.800176 6.064190 45 H 2.556705 3.870142 3.483913 8.044564 4.413734 46 H 2.756316 4.798899 4.170233 8.520046 5.051939 47 H 2.703363 4.533278 4.421758 9.433931 5.597708 48 H 3.435156 5.727176 5.397663 10.191040 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969134 9.001204 8.951522 7.851811 6.651563 27 C 8.629584 9.523763 9.272714 8.061646 6.992798 28 C 10.015889 10.908197 10.631944 9.400226 8.358334 29 C 10.781472 11.774895 11.625483 10.447689 9.322466 30 C 10.267541 11.364189 11.378695 10.293603 9.075447 31 C 8.911672 10.034854 10.111946 9.078060 7.825083 32 H 7.842167 8.271953 7.995006 7.245986 6.760598 33 H 9.008462 9.964278 10.021273 9.128891 8.081774 34 H 5.033262 5.923280 5.770246 4.663018 3.473496 35 H 6.797717 8.063964 8.383911 7.524650 6.151381 36 H 2.939977 4.261399 5.278704 5.289910 4.290115 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085122 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177816 8.955693 8.572883 7.310714 6.345540 42 H 11.860116 12.841125 12.662305 11.464757 10.363026 43 H 11.002499 12.152014 12.249440 11.209523 9.957838 44 H 7.009844 8.164829 8.485269 7.726509 6.497986 45 H 5.332683 6.430662 6.739299 6.041333 4.860183 46 H 6.416357 7.395330 7.257588 6.091049 4.863690 47 H 6.811937 7.961171 8.093214 7.110829 5.799067 48 H 7.819025 8.911516 8.890397 7.765939 6.489645 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827128 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515595 5.422693 6.202822 6.990159 7.062981 33 H 3.023749 3.494097 3.862142 3.852094 3.419342 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761177 4.047409 5.008485 5.061358 4.101104 36 H 7.271919 8.291044 9.587809 10.018607 9.198273 37 H 8.272830 9.075229 10.448462 11.099842 10.460974 38 H 9.976804 10.542756 11.928116 12.766016 12.311000 39 H 8.078116 8.101671 9.384550 10.524623 10.513299 40 H 5.842180 6.070938 7.414462 8.425323 8.267196 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911576 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903731 4.955806 4.027123 45 H 3.453105 4.465716 5.684367 6.108043 5.412635 46 H 3.330246 3.685960 4.787270 5.492694 5.259212 47 H 4.009712 4.749342 5.680519 6.003728 5.435137 48 H 2.665281 3.207410 3.967531 4.284914 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375216 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969352 4.922942 0.000000 35 H 2.821327 7.100268 4.720831 3.481762 0.000000 36 H 7.828069 8.716049 8.491600 5.176625 5.218849 37 H 9.081397 8.303385 9.184893 5.562246 6.814866 38 H 10.966966 9.020327 10.801468 6.945587 8.936779 39 H 9.376419 7.299099 9.407897 4.962575 8.061069 40 H 7.075000 6.415087 7.504569 2.705050 5.604124 41 H 3.371173 5.063764 4.074924 3.175279 4.530897 42 H 3.392059 7.749075 4.614313 6.934010 6.070671 43 H 2.137670 7.868342 3.948384 6.553170 4.571868 44 H 2.794455 5.162733 2.689583 3.640504 2.568623 45 H 4.095215 4.609906 3.795316 2.551381 3.053845 46 H 4.260976 7.304632 6.152223 2.619820 3.063714 47 H 4.434543 8.526434 6.747284 3.867971 2.518159 48 H 3.081185 7.766452 5.620250 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324942 0.000000 38 H 4.727216 2.463014 0.000000 39 H 6.303761 4.963535 4.307103 0.000000 40 H 4.756821 4.301846 4.962572 2.478179 0.000000 41 H 8.187373 8.734822 9.995712 7.248854 5.381734 42 H 11.086744 12.184375 13.836694 11.499551 9.446305 43 H 9.712744 11.112622 13.068048 11.481091 9.189803 44 H 5.968997 7.012533 8.966051 8.252778 6.073910 45 H 4.769164 5.426151 7.242957 6.626411 4.572939 46 H 5.815106 6.862372 8.426553 6.310641 3.969455 47 H 5.433235 7.012681 8.901419 7.516279 5.117771 48 H 6.732367 8.112310 9.908609 8.019877 5.635965 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952279 4.506314 0.000000 45 H 4.540441 7.163627 6.065946 1.773424 0.000000 46 H 3.524188 6.456847 6.094367 4.759445 4.398747 47 H 4.917295 6.927237 6.016207 4.914888 4.843465 48 H 3.562546 5.190039 4.588578 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594400459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050426233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000032 0.000008 -0.000014 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1277 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2257 855. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000222 -0.000003089 -0.000001983 2 9 -0.000000446 -0.000001544 -0.000000840 3 9 0.000002201 0.000002858 0.000001373 4 8 0.000000595 0.000000742 0.000000616 5 7 -0.000002020 0.000000628 0.000001103 6 7 -0.000002461 0.000001478 0.000001206 7 7 -0.000002614 0.000002259 0.000002099 8 7 0.000000422 -0.000000896 -0.000000833 9 7 0.000000070 0.000001740 0.000001147 10 6 -0.000002747 0.000002363 0.000002206 11 6 -0.000002579 0.000001083 0.000001285 12 6 -0.000001251 -0.000000214 0.000000125 13 6 0.000000066 -0.000000129 -0.000000185 14 6 0.000000760 -0.000001146 -0.000001013 15 6 0.000002370 -0.000001182 -0.000001285 16 6 0.000000421 -0.000001690 -0.000001183 17 6 -0.000000327 -0.000002717 -0.000001597 18 6 -0.000000021 -0.000001517 -0.000000875 19 6 0.000000108 0.000001146 0.000000874 20 6 -0.000000018 -0.000000799 -0.000000558 21 6 -0.000000770 -0.000001251 -0.000000712 22 6 -0.000000918 -0.000000531 -0.000000144 23 6 0.000000067 0.000000508 0.000000277 24 6 0.000000811 0.000000972 0.000000389 25 6 0.000000613 0.000000402 0.000000034 26 6 0.000000600 0.000000300 -0.000000042 27 6 0.000001059 0.000001448 0.000000729 28 6 0.000001628 0.000001727 0.000000803 29 6 0.000001197 0.000001061 0.000000412 30 6 0.000000406 -0.000000021 -0.000000130 31 6 0.000000304 -0.000000505 -0.000000181 32 1 -0.000003049 0.000003058 0.000002687 33 1 -0.000002304 0.000000828 0.000000985 34 1 0.000000617 0.000000520 0.000000060 35 1 0.000000410 -0.000001992 -0.000001355 36 1 -0.000000779 -0.000003297 -0.000001985 37 1 -0.000001376 -0.000002122 -0.000001068 38 1 -0.000001316 -0.000000961 -0.000000294 39 1 0.000001372 0.000001849 0.000000907 40 1 0.000001332 0.000000668 0.000000141 41 1 0.000001506 0.000001988 0.000000919 42 1 0.000001470 0.000001402 0.000000535 43 1 0.000000214 -0.000000627 -0.000000481 44 1 -0.000001814 -0.000001031 -0.000000251 45 1 -0.000001769 -0.000000695 -0.000000103 46 1 0.000002741 -0.000000360 -0.000000868 47 1 0.000002776 -0.000001867 -0.000001833 48 1 0.000002667 -0.000000843 -0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000053 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= 2.77D-11 DEPred=-2.38D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00258 0.00272 0.00320 0.00428 0.00808 Eigenvalues --- 0.00860 0.01001 0.01428 0.01557 0.01651 Eigenvalues --- 0.01807 0.01896 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02171 0.02178 0.02192 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02232 Eigenvalues --- 0.02234 0.02243 0.02249 0.02286 0.02440 Eigenvalues --- 0.02481 0.02557 0.03158 0.03341 0.04589 Eigenvalues --- 0.04793 0.04856 0.05156 0.05485 0.05549 Eigenvalues --- 0.05640 0.06017 0.06390 0.06706 0.06918 Eigenvalues --- 0.07659 0.08462 0.08478 0.09416 0.12494 Eigenvalues --- 0.15059 0.15664 0.15756 0.15910 0.15997 Eigenvalues --- 0.15997 0.16001 0.16003 0.16005 0.16012 Eigenvalues --- 0.16016 0.16055 0.16170 0.16819 0.18555 Eigenvalues --- 0.19296 0.20080 0.20709 0.22032 0.22171 Eigenvalues --- 0.22641 0.22957 0.23395 0.23609 0.23925 Eigenvalues --- 0.24280 0.24719 0.24932 0.24986 0.25005 Eigenvalues --- 0.25158 0.25431 0.25800 0.25859 0.26779 Eigenvalues --- 0.27857 0.29374 0.30137 0.30259 0.30451 Eigenvalues --- 0.31504 0.33314 0.34411 0.34489 0.34536 Eigenvalues --- 0.34645 0.34693 0.34900 0.34975 0.35297 Eigenvalues --- 0.35360 0.35388 0.35425 0.35436 0.35459 Eigenvalues --- 0.35726 0.35933 0.35942 0.36521 0.36993 Eigenvalues --- 0.40317 0.41247 0.41876 0.42200 0.42325 Eigenvalues --- 0.43091 0.43697 0.45367 0.46205 0.46409 Eigenvalues --- 0.46556 0.46967 0.46982 0.47112 0.47403 Eigenvalues --- 0.47778 0.47893 0.49088 0.50450 0.52381 Eigenvalues --- 0.52572 0.53819 0.54199 0.55856 0.59402 Eigenvalues --- 0.64260 0.67606 1.26419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.46352399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57823276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 -0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 -0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94252 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 -0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 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-0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000179 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.369344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995854 7.981715 6.703361 2 9 0 -2.019124 10.795494 2.824713 3 9 0 2.458087 9.483303 0.049508 4 8 0 1.048855 8.394397 4.501520 5 7 0 1.084621 11.154921 5.098724 6 7 0 2.103596 10.869111 5.935422 7 7 0 2.711684 12.476408 4.463114 8 7 0 -0.528920 7.361625 6.475424 9 7 0 3.815443 4.270384 11.915548 10 6 0 3.051762 11.688471 5.515778 11 6 0 1.465413 12.105450 4.226601 12 6 0 -0.144986 10.402901 5.142847 13 6 0 -0.085089 9.167217 4.201968 14 6 0 -1.387792 8.320211 4.370316 15 6 0 -1.375324 7.097894 3.445200 16 6 0 -1.519085 7.872608 5.797878 17 6 0 -2.201540 7.295830 8.059979 18 6 0 -0.887853 7.036259 7.763463 19 6 0 3.017127 4.742043 11.213147 20 6 0 0.112478 6.452953 8.663845 21 6 0 -0.089578 6.420047 10.051920 22 6 0 0.857708 5.856815 10.892155 23 6 0 2.035660 5.320776 10.350531 24 6 0 2.253420 5.355830 8.965943 25 6 0 1.296636 5.918334 8.134730 26 6 0 0.059693 9.645615 2.766264 27 6 0 1.200287 9.326760 2.029621 28 6 0 1.345758 9.805276 0.735353 29 6 0 0.387830 10.604189 0.126925 30 6 0 -0.755486 10.928779 0.851344 31 6 0 -0.898600 10.448960 2.144233 32 1 0 4.022049 11.722433 5.992494 33 1 0 0.811041 12.491618 3.458148 34 1 0 0.855567 7.946887 5.349863 35 1 0 -2.243424 8.954085 4.123293 36 1 0 -2.739609 7.103047 8.977552 37 1 0 -0.985894 6.854346 10.483502 38 1 0 0.697877 5.836619 11.965251 39 1 0 3.166236 4.940451 8.551276 40 1 0 1.456585 5.940899 7.062129 41 1 0 1.970585 8.710526 2.476538 42 1 0 0.536234 10.961480 -0.886383 43 1 0 -1.537089 11.549965 0.426748 44 1 0 -0.973287 11.057960 4.870493 45 1 0 -0.280343 10.077090 6.175389 46 1 0 -0.495823 6.482841 3.648746 47 1 0 -2.271341 6.491218 3.599234 48 1 0 -1.345545 7.410972 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890324 0.000000 3 F 8.733499 5.428538 0.000000 4 O 4.623644 4.241396 4.795004 0.000000 5 N 5.412428 3.864395 5.493205 2.824611 0.000000 6 N 5.910260 5.165147 6.057237 3.048403 1.349096 7 N 7.602431 5.281133 5.338812 4.407866 2.190356 8 N 2.553866 5.228752 7.397035 2.729888 4.346022 9 N 9.345300 12.619925 13.031494 8.923525 10.065949 10 C 7.191944 5.809744 5.924131 3.986386 2.080445 11 C 6.560674 3.977848 5.030822 3.744465 1.345030 12 C 4.052751 3.006704 5.793424 2.422942 1.442018 13 C 4.016832 2.878994 4.879609 1.404568 2.474543 14 C 2.853690 2.985715 5.900250 2.441305 3.831317 15 C 3.744713 3.804172 5.649420 2.945060 5.024435 16 C 1.735699 4.199167 7.173283 2.923547 4.247550 17 C 1.715163 6.299915 9.521807 4.943131 5.870304 18 C 2.541923 6.308952 8.757194 4.029349 5.287236 19 C 8.184717 11.505386 12.141619 7.890483 9.068945 20 C 3.980243 7.582667 9.428240 4.687318 5.980272 21 C 4.700861 8.666038 10.766726 6.000086 6.952117 22 C 6.075453 9.886876 11.544506 6.878668 7.853996 23 C 6.760072 10.151440 11.118280 6.680707 7.907161 24 C 6.290424 9.249826 9.827550 5.533077 7.067597 25 C 4.973111 7.935819 8.912283 4.403691 6.056742 26 C 5.254110 2.376366 3.627589 2.356927 2.961225 27 C 6.423441 3.626838 2.351046 2.646227 3.574206 28 C 7.602111 4.082693 1.345856 4.032709 4.574794 29 C 7.847051 3.620509 2.355493 4.945424 5.050506 30 C 6.924633 2.347068 3.613779 4.796095 4.634369 31 C 5.592085 1.355991 4.072803 3.683831 3.627749 32 H 7.984314 6.884027 6.540549 4.705179 3.122399 33 H 6.735212 3.359748 4.835448 4.234667 2.133798 34 H 4.082477 4.770198 5.746513 0.978423 3.225991 35 H 2.858043 2.264378 6.243397 3.360864 4.107436 36 H 2.451461 7.211844 10.601492 6.004574 6.788795 37 H 4.427230 8.675094 11.297817 6.503543 7.195680 38 H 6.777357 10.748114 12.584974 7.897638 8.693854 39 H 7.115858 9.693452 9.665353 5.728313 7.407623 40 H 4.910993 7.321430 7.920132 3.569680 5.583846 41 H 6.562220 4.515096 2.593322 2.247238 3.692677 42 H 8.885880 4.508840 2.598926 5.990175 6.013290 43 H 7.365886 2.559652 4.513849 5.766150 5.371851 44 H 4.112599 2.312548 6.123379 3.364487 2.072795 45 H 3.470353 3.842719 6.736320 2.720305 2.045496 46 H 4.222257 4.647413 5.539212 2.601404 5.140873 47 H 3.518821 4.380672 6.627263 3.931909 5.938104 48 H 4.645723 3.477142 4.927377 3.335233 5.216810 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418619 6.380588 0.000000 9 N 9.068380 11.139833 7.617362 0.000000 10 C 1.321541 1.358160 5.697701 9.826915 0.000000 11 C 2.203606 1.321642 5.615910 11.226344 2.086229 12 C 2.429330 3.594723 3.342532 9.958023 3.465684 13 C 3.269808 4.340608 2.936963 9.934407 4.233515 14 C 4.597416 5.838517 2.467393 10.020243 5.689191 15 C 5.703172 6.831413 3.157248 10.328875 6.705206 16 C 4.703378 6.393432 1.304070 8.880264 5.960959 17 C 5.984670 7.994722 2.304951 7.760337 7.305165 18 C 5.194348 7.310553 1.376133 6.856447 6.497363 19 C 8.138174 10.270182 6.471683 1.163244 8.984101 20 C 5.559792 7.789995 2.454844 5.389725 6.779407 21 C 6.445909 8.704099 3.724368 4.831495 7.628951 22 C 7.158529 9.412162 4.867720 3.508888 8.229672 23 C 7.090967 9.290949 5.075291 2.592341 8.059456 24 C 6.293073 8.437304 4.238787 3.509740 7.255572 25 C 5.477073 7.647970 2.858153 4.832671 6.575245 26 C 3.964599 4.233881 4.395559 11.256472 4.548139 27 C 4.295358 4.257522 5.159174 11.407784 4.599884 28 C 5.361602 4.785071 6.514158 12.717355 5.413810 29 C 6.062399 5.263843 7.187356 13.814386 6.108350 30 C 5.833160 5.240354 6.663797 13.698329 6.068708 31 C 4.854155 4.745725 5.331746 12.485015 5.339388 32 H 2.100447 2.150474 6.321486 9.521464 1.081604 33 H 3.231117 2.150031 6.100514 12.171390 3.146382 34 H 3.231075 4.974741 1.877824 8.086146 4.341687 35 H 5.084065 6.088952 3.317826 10.925482 6.120039 36 H 6.847950 8.886493 3.348829 7.721691 8.157817 37 H 6.807960 9.029105 4.065814 5.637415 8.021827 38 H 7.978775 10.218819 5.828282 3.489238 9.021122 39 H 6.566652 8.585473 4.881130 3.491243 7.400211 40 H 5.096603 7.144440 2.510959 5.648938 6.162010 41 H 4.079346 4.321757 4.904911 10.593076 4.390225 42 H 7.000156 5.970319 8.263759 14.812610 6.916941 43 H 6.638045 5.933179 7.425973 14.616238 6.853828 44 H 3.261433 3.969504 4.054153 10.892012 4.124919 45 H 2.523499 4.200100 2.743275 9.134698 3.759596 46 H 5.587954 6.846469 2.960315 9.582379 6.570369 47 H 6.615420 7.835772 3.473630 10.542396 7.682447 48 H 6.030462 6.810519 4.158387 11.272840 6.881273 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322330 1.554270 0.000000 14 C 4.742306 2.545382 1.562945 0.000000 15 C 5.809991 3.913925 2.553332 1.532988 0.000000 16 C 5.412309 2.952896 2.505850 1.501839 2.481117 17 C 7.160571 4.732120 4.781810 3.914735 4.692333 18 C 6.613921 4.330560 4.227252 3.662229 4.346128 19 C 10.268369 8.882163 8.852262 8.889935 9.229554 20 C 7.312338 5.297716 5.226338 4.916488 5.464774 21 C 8.287108 6.321803 6.462887 6.129977 6.764715 22 C 9.156656 7.397758 7.523711 7.324273 7.872982 23 C 9.157483 7.596260 7.556289 7.515291 7.904210 24 C 8.284907 6.770623 6.533816 6.570066 6.832362 25 C 7.319997 5.580410 5.284981 5.210180 5.524710 26 C 3.187385 2.502704 1.520221 2.534737 3.001851 27 C 3.552202 3.558092 2.529177 3.631824 3.688561 28 C 4.182575 4.691000 3.804189 4.784419 4.698667 29 C 4.496923 5.048157 4.346782 5.135733 5.139433 30 C 4.208243 4.366493 3.844374 4.425788 4.667759 31 C 3.559322 3.092207 2.557134 3.118706 3.626214 32 H 3.130730 4.452780 5.157877 6.593403 7.550279 33 H 1.080671 2.848673 3.522493 4.802869 5.820019 34 H 4.350549 2.660069 1.921380 2.476195 3.053753 35 H 4.867982 2.746271 2.170259 1.093125 2.158437 36 H 8.079467 5.685602 5.840675 4.953335 5.698089 37 H 8.528295 6.466990 6.754147 6.299312 7.053273 38 H 9.988696 8.252668 8.483777 8.258406 8.858907 39 H 8.540072 7.240162 6.881363 7.045735 7.166055 40 H 6.785424 5.114502 4.578909 4.582299 4.737143 41 H 3.852718 3.801182 2.722402 3.875234 3.838489 42 H 5.321151 6.093250 5.431090 6.189593 6.110971 43 H 4.874676 5.049287 4.694473 5.099542 5.381279 44 H 2.731133 1.090579 2.193338 2.813763 4.227910 45 H 3.310541 1.091154 2.181830 2.751610 4.186708 46 H 5.982817 4.209785 2.771395 2.166148 1.092356 47 H 6.773221 4.712259 3.507699 2.172657 1.092990 48 H 5.769078 4.233849 2.815375 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227434 1.371522 0.000000 19 C 7.726759 6.610506 5.693208 0.000000 20 C 3.590430 2.535700 1.466831 4.226481 0.000000 21 C 4.717023 3.032361 2.500799 3.716956 1.403091 22 C 5.971953 4.410328 3.771841 2.451294 2.424070 23 C 6.314642 5.205894 4.264120 1.429097 2.797385 24 C 5.531962 4.942777 3.759973 2.451512 2.424577 25 C 4.148295 3.760362 2.481852 3.717580 1.402858 26 C 3.850555 6.217562 5.716518 10.204963 6.706514 27 C 4.869220 7.215422 6.517950 10.423900 7.311294 28 C 6.129574 8.516500 7.877233 11.756444 8.695977 29 C 6.577048 8.976827 8.524917 12.813364 9.496714 30 C 5.864423 8.200841 7.933891 12.644180 9.045526 31 C 4.513503 6.829050 6.574373 11.408200 7.713344 32 H 6.750052 7.912166 7.014534 8.774447 7.084369 33 H 5.677946 7.566287 7.154224 11.183146 8.003296 34 H 2.417686 4.136968 3.113555 7.022925 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611523 2.942012 37 H 4.824544 2.747029 2.727877 4.584581 2.163028 38 H 6.862701 5.078097 4.648515 2.672579 3.409082 39 H 6.175030 5.882365 4.631274 2.673417 3.409659 40 H 3.766224 4.026589 2.681058 4.593854 2.152746 41 H 4.889909 7.112159 6.239024 9.652588 6.843389 42 H 7.644921 10.048372 9.604958 13.828769 10.569448 43 H 6.509402 8.763867 8.638428 13.543821 9.826004 44 H 3.362203 5.082819 4.954862 9.800178 6.064198 45 H 2.556704 3.870153 3.483920 8.044566 4.413738 46 H 2.756317 4.798895 4.170235 8.520057 5.051944 47 H 2.703361 4.533267 4.421754 9.433937 5.597708 48 H 3.435155 5.727171 5.397664 10.191048 6.503889 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969151 9.001219 8.951524 7.851797 6.651547 27 C 8.629602 9.523780 9.272718 8.061634 6.992782 28 C 10.015907 10.908215 10.631949 9.400214 8.358319 29 C 10.781489 11.774911 11.625485 10.447676 9.322452 30 C 10.267556 11.364202 11.378696 10.293590 9.075432 31 C 8.911687 10.034867 10.111947 9.078046 7.825068 32 H 7.842175 8.271953 7.994963 7.245901 6.760518 33 H 9.008492 9.964299 10.021257 9.128841 8.081725 34 H 5.033278 5.923293 5.770247 4.663004 3.473479 35 H 6.797722 8.063969 8.383912 7.524646 6.151377 36 H 2.939970 4.261395 5.278707 5.289919 4.290125 37 H 1.085477 2.135634 3.391062 3.878362 3.406287 38 H 2.149722 1.085122 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177835 8.955712 8.572887 7.310702 6.345525 42 H 11.860132 12.841141 12.662308 11.464744 10.363012 43 H 11.002513 12.152027 12.249440 11.209510 9.957823 44 H 7.009877 8.164856 8.485273 7.726489 6.497965 45 H 5.332715 6.430689 6.739302 6.041311 4.860157 46 H 6.416356 7.395331 7.257597 6.091065 4.863705 47 H 6.811924 7.961162 8.093219 7.110846 5.799084 48 H 7.819025 8.911518 8.890405 7.765950 6.489655 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385569 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515614 5.422726 6.202867 6.990202 7.063013 33 H 3.023733 3.494071 3.862120 3.852083 3.419342 34 H 3.192816 3.612048 4.998759 5.878700 5.632392 35 H 2.761175 4.047406 5.008481 5.061353 4.101101 36 H 7.271922 8.291045 9.587810 10.018606 9.198273 37 H 8.272859 9.075259 10.448492 11.099871 10.461002 38 H 9.976827 10.542781 11.928142 12.766041 12.311022 39 H 8.078091 8.101645 9.384525 10.524599 10.513274 40 H 5.842147 6.070904 7.414430 8.425293 8.267167 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165481 43 H 3.413150 3.873638 3.383782 2.165571 1.084923 44 H 2.736704 3.973919 4.903730 4.955803 4.027118 45 H 3.453104 4.465720 5.684371 6.108045 5.412633 46 H 3.330242 3.685950 4.787259 5.492684 5.259206 47 H 4.009710 4.749335 5.680510 6.003720 5.435132 48 H 2.665279 3.207403 3.967521 4.284905 3.887961 31 32 33 34 35 31 C 0.000000 32 H 6.375236 0.000000 33 H 2.970134 4.162347 0.000000 34 H 4.428717 4.969339 4.922920 0.000000 35 H 2.821326 7.100269 4.720838 3.481762 0.000000 36 H 7.828071 8.716038 8.491621 5.176629 5.218848 37 H 9.081425 8.303428 9.184956 5.562273 6.814877 38 H 10.966987 9.020351 10.801510 6.945607 8.936786 39 H 9.376394 7.298977 9.407818 4.962550 8.061062 40 H 7.074971 6.414971 7.504487 2.705007 5.604115 41 H 3.371173 5.063797 4.074894 3.175281 4.530894 42 H 3.392059 7.749123 4.614303 6.934011 6.070666 43 H 2.137671 7.868373 3.948393 6.553170 4.571865 44 H 2.794450 5.162731 2.689594 3.640505 2.568628 45 H 4.095210 4.609900 3.795321 2.551381 3.053838 46 H 4.260972 7.304632 6.152204 2.619826 3.063714 47 H 4.434542 8.526433 6.747279 3.867974 2.518159 48 H 3.081183 7.766462 5.620239 3.720722 2.482529 36 37 38 39 40 36 H 0.000000 37 H 2.324920 0.000000 38 H 4.727208 2.463013 0.000000 39 H 6.303773 4.963535 4.307103 0.000000 40 H 4.756835 4.301846 4.962571 2.478178 0.000000 41 H 8.187375 8.734853 9.995739 7.248827 5.381698 42 H 11.086743 12.184405 13.836720 11.499527 9.446276 43 H 9.712743 11.112649 13.068069 11.481067 9.189776 44 H 5.969018 7.012589 8.966091 8.252742 6.073867 45 H 4.769176 5.426207 7.242997 6.626372 4.572887 46 H 5.815101 6.862367 8.426552 6.310662 3.969481 47 H 5.433223 7.012658 8.901403 7.516305 5.117804 48 H 6.732360 8.112307 9.908609 8.019891 5.635980 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523747 0.000000 44 H 4.461822 5.952276 4.506308 0.000000 45 H 4.540449 7.163628 6.065941 1.773424 0.000000 46 H 3.524177 6.456837 6.094362 4.759449 4.398747 47 H 4.917287 6.927227 6.016204 4.914893 4.843462 48 H 3.562539 5.190029 4.588574 4.421628 4.744384 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328332 0.0737831 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594105538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050131500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000030 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3087. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3087. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2254 852. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000265 -0.000003102 -0.000001964 2 9 -0.000000544 -0.000001467 -0.000000930 3 9 0.000002195 0.000002871 0.000001382 4 8 0.000000647 0.000000843 0.000000116 5 7 -0.000002049 0.000001015 0.000000635 6 7 -0.000002013 0.000001317 0.000001837 7 7 -0.000003287 0.000002318 0.000002126 8 7 0.000000429 -0.000000980 -0.000000513 9 7 0.000000011 0.000001782 0.000001108 10 6 -0.000002742 0.000002119 0.000001959 11 6 -0.000002107 0.000001339 0.000001242 12 6 -0.000001621 -0.000000673 0.000000071 13 6 0.000000255 -0.000000094 -0.000000061 14 6 0.000000789 -0.000001420 -0.000000958 15 6 0.000002422 -0.000000997 -0.000001138 16 6 0.000000413 -0.000001616 -0.000001180 17 6 -0.000000419 -0.000002646 -0.000001748 18 6 0.000000008 -0.000001467 -0.000001044 19 6 0.000000056 0.000001166 0.000000771 20 6 0.000000016 -0.000000824 -0.000000476 21 6 -0.000000719 -0.000001226 -0.000000694 22 6 -0.000000528 -0.000000659 -0.000000272 23 6 -0.000000185 0.000000628 0.000000342 24 6 0.000000713 0.000000964 0.000000499 25 6 0.000000767 0.000000246 0.000000111 26 6 0.000000471 0.000000265 0.000000230 27 6 0.000001450 0.000001375 0.000000489 28 6 0.000001394 0.000001847 0.000000827 29 6 0.000001195 0.000001063 0.000000493 30 6 0.000000668 -0.000000092 -0.000000245 31 6 0.000000082 -0.000000316 -0.000000456 32 1 -0.000003034 0.000003073 0.000002673 33 1 -0.000002253 0.000000737 0.000001125 34 1 0.000000458 0.000000431 0.000000314 35 1 0.000000343 -0.000001923 -0.000001360 36 1 -0.000000699 -0.000003333 -0.000001987 37 1 -0.000001391 -0.000002044 -0.000001053 38 1 -0.000001309 -0.000000910 -0.000000344 39 1 0.000001311 0.000001815 0.000000919 40 1 0.000001293 0.000000637 0.000000114 41 1 0.000001528 0.000001949 0.000000982 42 1 0.000001435 0.000001372 0.000000651 43 1 0.000000234 -0.000000669 -0.000000451 44 1 -0.000001871 -0.000000956 -0.000000313 45 1 -0.000001725 -0.000000630 0.000000076 46 1 0.000002751 -0.000000371 -0.000000857 47 1 0.000002755 -0.000001906 -0.000001857 48 1 0.000002670 -0.000000849 -0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000001390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000084 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= -1.23D-11 DEPred=-1.37D-11 R= 8.97D-01 Trust test= 8.97D-01 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00245 0.00314 0.00341 0.00457 0.00770 Eigenvalues --- 0.00868 0.01001 0.01441 0.01554 0.01650 Eigenvalues --- 0.01807 0.01896 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02171 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02231 Eigenvalues --- 0.02237 0.02242 0.02253 0.02285 0.02436 Eigenvalues --- 0.02482 0.02561 0.03161 0.03339 0.04593 Eigenvalues --- 0.04797 0.04869 0.05160 0.05479 0.05542 Eigenvalues --- 0.05640 0.06023 0.06399 0.06694 0.06900 Eigenvalues --- 0.07536 0.08455 0.08480 0.09411 0.12464 Eigenvalues --- 0.14867 0.15651 0.15698 0.15906 0.15993 Eigenvalues --- 0.15997 0.16001 0.16003 0.16004 0.16012 Eigenvalues --- 0.16016 0.16052 0.16155 0.16794 0.18546 Eigenvalues --- 0.19288 0.20054 0.20791 0.22029 0.22132 Eigenvalues --- 0.22643 0.22957 0.23390 0.23613 0.23927 Eigenvalues --- 0.24271 0.24714 0.24930 0.24985 0.24995 Eigenvalues --- 0.25160 0.25422 0.25773 0.25845 0.26770 Eigenvalues --- 0.27891 0.29369 0.30153 0.30271 0.30462 Eigenvalues --- 0.31454 0.33311 0.34408 0.34483 0.34529 Eigenvalues --- 0.34640 0.34703 0.34905 0.34974 0.35299 Eigenvalues --- 0.35360 0.35387 0.35430 0.35434 0.35459 Eigenvalues --- 0.35727 0.35930 0.35942 0.36527 0.37015 Eigenvalues --- 0.40293 0.41236 0.41950 0.42005 0.42306 Eigenvalues --- 0.43034 0.43797 0.45366 0.46125 0.46420 Eigenvalues --- 0.46582 0.46928 0.46975 0.47112 0.47407 Eigenvalues --- 0.47783 0.47889 0.49020 0.50460 0.52248 Eigenvalues --- 0.52628 0.53917 0.54191 0.55806 0.59382 Eigenvalues --- 0.64085 0.67575 1.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.06504845D-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= 2.45083897D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 -0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 -0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92760 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94252 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91712 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91084 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 -0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 -0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 -0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14089 0.00000 0.00000 0.00001 0.00001 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10946 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83546 0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 -0.00000 0.00000 0.00000 0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 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0.00000 3.14067 D85 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 -0.00000 -0.00000 -0.00417 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000264 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.790060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981723 6.703363 2 9 0 -2.019126 10.795477 2.824706 3 9 0 2.458116 9.483333 0.049529 4 8 0 1.048859 8.394393 4.501523 5 7 0 1.084605 11.154929 5.098721 6 7 0 2.103598 10.869119 5.935397 7 7 0 2.711635 12.476455 4.463110 8 7 0 -0.528919 7.361612 6.475421 9 7 0 3.815432 4.270356 11.915543 10 6 0 3.051745 11.688501 5.515752 11 6 0 1.465367 12.105481 4.226610 12 6 0 -0.144992 10.402892 5.142851 13 6 0 -0.085086 9.167211 4.201970 14 6 0 -1.387787 8.320199 4.370313 15 6 0 -1.375309 7.097881 3.445198 16 6 0 -1.519083 7.872599 5.797875 17 6 0 -2.201534 7.295842 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017118 4.742020 11.213143 20 6 0 0.112478 6.452948 8.663844 21 6 0 -0.089545 6.420109 10.051926 22 6 0 0.857739 5.856871 10.892160 23 6 0 2.035653 5.320760 10.350528 24 6 0 2.253381 5.355747 8.965933 25 6 0 1.296601 5.918259 8.134721 26 6 0 0.059699 9.645613 2.766268 27 6 0 1.200302 9.326771 2.029632 28 6 0 1.345778 9.805294 0.735368 29 6 0 0.387848 10.604201 0.126935 30 6 0 -0.755475 10.928778 0.851347 31 6 0 -0.898596 10.448953 2.144233 32 1 0 4.022039 11.722470 5.992453 33 1 0 0.810976 12.491652 3.458175 34 1 0 0.855569 7.946880 5.349864 35 1 0 -2.243421 8.954068 4.123285 36 1 0 -2.739599 7.103065 8.977559 37 1 0 -0.985831 6.854466 10.483511 38 1 0 0.697934 5.836728 11.965261 39 1 0 3.166169 4.940311 8.551262 40 1 0 1.456523 5.940775 7.062115 41 1 0 1.970603 8.710542 2.476552 42 1 0 0.536257 10.961497 -0.886370 43 1 0 -1.537080 11.549960 0.426747 44 1 0 -0.973302 11.057942 4.870500 45 1 0 -0.280341 10.077080 6.175394 46 1 0 -0.495809 6.482831 3.648751 47 1 0 -2.271326 6.491203 3.599226 48 1 0 -1.345523 7.410958 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241398 4.795003 0.000000 5 N 5.412412 3.864389 5.493187 2.824620 0.000000 6 N 5.910260 5.165141 6.057188 3.048399 1.349096 7 N 7.602414 5.281114 5.338796 4.407894 2.190356 8 N 2.553866 5.228754 7.397038 2.729888 4.346034 9 N 9.345298 12.619928 13.031490 8.923525 10.065974 10 C 7.191939 5.809729 5.924082 3.986397 2.080445 11 C 6.560649 3.977832 5.030826 3.744493 1.345030 12 C 4.052732 3.006709 5.793418 2.422943 1.442018 13 C 4.016825 2.878996 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649434 2.945056 5.024436 16 C 1.735699 4.199166 7.173288 2.923546 4.247552 17 C 1.715163 6.299908 9.521808 4.943127 5.870293 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505390 12.141615 7.890483 9.068968 20 C 3.980243 7.582667 9.428238 4.687316 5.980281 21 C 4.700863 8.666017 10.766702 6.000061 6.952079 22 C 6.075454 9.886860 11.544483 6.878647 7.853969 23 C 6.760069 10.151441 11.118277 6.680706 7.907180 24 C 6.290420 9.249846 9.827571 5.533100 7.067665 25 C 4.973107 7.935841 8.912307 4.403719 6.056811 26 C 5.254105 2.376366 3.627590 2.356926 2.961216 27 C 6.423441 3.626839 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574776 29 C 7.847050 3.620508 2.355493 4.945423 5.050487 30 C 6.924630 2.347068 3.613778 4.796094 4.634353 31 C 5.592080 1.355991 4.072803 3.683832 3.627738 32 H 7.984316 6.884012 6.540484 4.705185 3.122399 33 H 6.735177 3.359728 4.835485 4.234702 2.133798 34 H 4.082473 4.770200 5.746512 0.978423 3.226006 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211837 10.601493 6.004568 6.788780 37 H 4.427233 8.675054 11.297774 6.503500 7.195599 38 H 6.777359 10.748086 12.584937 7.897606 8.693800 39 H 7.115854 9.693488 9.665394 5.728356 7.407727 40 H 4.910986 7.321469 7.920181 3.569743 5.583963 41 H 6.562220 4.515097 2.593322 2.247236 3.692666 42 H 8.885881 4.508840 2.598926 5.990174 6.013270 43 H 7.365882 2.559652 4.513849 5.766150 5.371836 44 H 4.112567 2.312555 6.123380 3.364487 2.072793 45 H 3.470338 3.842731 6.736312 2.720303 2.045498 46 H 4.222266 4.647415 5.539232 2.601401 5.140878 47 H 3.518842 4.380668 6.627278 3.931908 5.938105 48 H 4.645735 3.477143 4.927389 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418639 6.380611 0.000000 9 N 9.068417 11.139891 7.617360 0.000000 10 C 1.321541 1.358161 5.697726 9.826974 0.000000 11 C 2.203607 1.321642 5.615925 11.226383 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269801 4.340615 2.936963 9.934407 4.233514 14 C 4.597418 5.838522 2.467392 10.020240 5.689195 15 C 5.703167 6.831421 3.157242 10.328864 6.705206 16 C 4.703388 6.393439 1.304071 8.880262 5.960970 17 C 5.984675 7.994715 2.304952 7.760334 7.305169 18 C 5.194363 7.310565 1.376132 6.856445 6.497382 19 C 8.138211 10.270236 6.471681 1.163244 8.984157 20 C 5.559815 7.790020 2.454844 5.389723 6.779438 21 C 6.445881 8.704068 3.724361 4.831495 7.628927 22 C 7.158512 9.412147 4.867715 3.508887 8.229662 23 C 7.091000 9.290996 5.075289 2.592341 8.059506 24 C 6.293159 8.437410 4.238790 3.509740 7.255681 25 C 5.477161 7.648071 2.858159 4.832670 6.575350 26 C 3.964576 4.233875 4.395560 11.256472 4.548119 27 C 4.295321 4.257517 5.159176 11.407781 4.599853 28 C 5.361559 4.785053 6.514160 12.717352 5.413766 29 C 6.062360 5.263814 7.187358 13.814384 6.108306 30 C 5.833132 5.240324 6.663799 13.698329 6.068672 31 C 4.854135 4.745706 5.331747 12.485016 5.339364 32 H 2.100448 2.150474 6.321515 9.521538 1.081604 33 H 3.231117 2.150031 6.100525 12.171423 3.146382 34 H 3.231085 4.974773 1.877824 8.086145 4.341709 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847954 8.886480 3.348828 7.721685 8.157818 37 H 6.807888 9.029022 4.065802 5.637417 8.021754 38 H 7.978729 10.218769 5.828275 3.489238 9.021078 39 H 6.566778 8.585630 4.881136 3.491242 7.400370 40 H 5.096741 7.144595 2.510970 5.648939 6.162169 41 H 4.079307 4.321763 4.904913 10.593073 4.390198 42 H 7.000114 5.970285 8.263761 14.812607 6.916891 43 H 6.638019 5.933144 7.425974 14.616239 6.853793 44 H 3.261437 3.969497 4.054146 10.892012 4.124918 45 H 2.523507 4.200100 2.743277 9.134698 3.759601 46 H 5.587950 6.846489 2.960307 9.582363 6.570375 47 H 6.615421 7.835779 3.473628 10.542386 7.682451 48 H 6.030449 6.810521 4.158381 11.272826 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322341 1.554270 0.000000 14 C 4.742310 2.545382 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412311 2.952891 2.505849 1.501838 2.481118 17 C 7.160554 4.732101 4.781802 3.914736 4.692341 18 C 6.613923 4.330550 4.227248 3.662228 4.346128 19 C 10.268405 8.882166 8.852262 8.889932 9.229543 20 C 7.312351 5.297711 5.226335 4.916486 5.464770 21 C 8.287069 6.321760 6.462862 6.129968 6.764718 22 C 9.156631 7.397725 7.523690 7.324265 7.872982 23 C 9.157513 7.596261 7.556288 7.515288 7.904201 24 C 8.284990 6.770659 6.533838 6.570069 6.832345 25 C 7.320078 5.580449 5.285006 5.210185 5.524693 26 C 3.187389 2.502702 1.520221 2.534739 3.001856 27 C 3.552211 3.558088 2.529177 3.631829 3.688571 28 C 4.182575 4.690995 3.804189 4.784424 4.698679 29 C 4.496913 5.048154 4.346782 5.135738 5.139444 30 C 4.208227 4.366492 3.844375 4.425791 4.667766 31 C 3.559312 3.092208 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593406 7.550278 33 H 1.080671 2.848671 3.522509 4.802872 5.820033 34 H 4.350577 2.660070 1.921380 2.476194 3.053746 35 H 4.867976 2.746272 2.170260 1.093125 2.158437 36 H 8.079445 5.685581 5.840667 4.953336 5.698099 37 H 8.528208 6.466914 6.754101 6.299296 7.053282 38 H 9.988640 8.252615 8.483745 8.258396 8.858911 39 H 8.540199 7.240224 6.881401 7.045743 7.166032 40 H 6.785556 5.114579 4.578961 4.582309 4.737115 41 H 3.852736 3.801176 2.722401 3.875239 3.838499 42 H 5.321138 6.093247 5.431090 6.189598 6.110982 43 H 4.874654 5.049288 4.694474 5.099544 5.381285 44 H 2.731124 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181832 2.751615 4.186711 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712259 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942771 3.759972 2.451511 2.424577 25 C 4.148298 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204963 6.706512 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756441 8.695976 29 C 6.577051 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200838 7.933889 12.644179 9.045525 31 C 4.513502 6.829045 6.574371 11.408201 7.713343 32 H 6.750066 7.912179 7.014561 8.774518 7.084410 33 H 5.677942 7.566260 7.154218 11.183175 8.003302 34 H 2.417685 4.136964 3.113551 7.022924 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611517 2.942009 37 H 4.824534 2.747041 2.727876 4.584583 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175034 5.882357 4.631274 2.673415 3.409659 40 H 3.766229 4.026578 2.681055 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763863 8.638426 13.543822 9.826003 44 H 3.362189 5.082790 4.954844 9.800176 6.064186 45 H 2.556704 3.870135 3.483909 8.044565 4.413731 46 H 2.756316 4.798901 4.170232 8.520041 5.051937 47 H 2.703365 4.533284 4.421760 9.433929 5.597709 48 H 3.435156 5.727179 5.397663 10.191036 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969126 9.001198 8.951523 7.851818 6.651571 27 C 8.629577 9.523758 9.272716 8.061656 6.992807 28 C 10.015882 10.908192 10.631946 9.400235 8.358343 29 C 10.781465 11.774889 11.625484 10.447697 9.322475 30 C 10.267533 11.364182 11.378696 10.293610 9.075454 31 C 8.911664 10.034847 10.111946 9.078067 7.825090 32 H 7.842161 8.271951 7.995026 7.246027 6.760636 33 H 9.008448 9.964269 10.021281 9.128915 8.081796 34 H 5.033255 5.923275 5.770246 4.663025 3.473506 35 H 6.797714 8.063963 8.383911 7.524652 6.151383 36 H 2.939980 4.261400 5.278701 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085121 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177810 8.955689 8.572885 7.310724 6.345550 42 H 11.860108 12.841119 12.662306 11.464765 10.363034 43 H 11.002490 12.152007 12.249440 11.209530 9.957845 44 H 7.009829 8.164817 8.485268 7.726518 6.497996 45 H 5.332668 6.430651 6.739299 6.041344 4.860196 46 H 6.416357 7.395329 7.257583 6.091042 4.863682 47 H 6.811942 7.961175 8.093212 7.110821 5.799059 48 H 7.819025 8.911514 8.890394 7.765933 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515590 5.422686 6.202812 6.990148 7.062971 33 H 3.023754 3.494107 3.862152 3.852099 3.419342 34 H 3.192816 3.612047 4.998759 5.878700 5.632392 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271917 8.291043 9.587809 10.018605 9.198270 37 H 8.272815 9.075216 10.448449 11.099827 10.460959 38 H 9.976795 10.542746 11.928106 12.766006 12.310990 39 H 8.078130 8.101687 9.384566 10.524638 10.513312 40 H 5.842196 6.070956 7.414479 8.425339 8.267210 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903731 4.955806 4.027123 45 H 3.453105 4.465715 5.684366 6.108043 5.412635 46 H 3.330250 3.685965 4.787276 5.492699 5.259216 47 H 4.009713 4.749344 5.680521 6.003729 5.435137 48 H 2.665282 3.207411 3.967532 4.284916 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375209 0.000000 33 H 2.970134 4.162347 0.000000 34 H 4.428717 4.969360 4.922950 0.000000 35 H 2.821326 7.100269 4.720828 3.481762 0.000000 36 H 7.828066 8.716049 8.491588 5.176623 5.218849 37 H 9.081382 8.303362 9.184864 5.562234 6.814861 38 H 10.966956 9.020314 10.801450 6.945579 8.936776 39 H 9.376432 7.299157 9.407934 4.962587 8.061073 40 H 7.075014 6.415142 7.504606 2.705070 5.604128 41 H 3.371173 5.063759 4.074937 3.175280 4.530897 42 H 3.392059 7.749062 4.614317 6.934011 6.070670 43 H 2.137670 7.868332 3.948380 6.553170 4.571866 44 H 2.794455 5.162732 2.689578 3.640504 2.568622 45 H 4.095215 4.609907 3.795314 2.551380 3.053848 46 H 4.260979 7.304636 6.152231 2.619818 3.063715 47 H 4.434543 8.526437 6.747286 3.867971 2.518158 48 H 3.081187 7.766449 5.620254 3.720713 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324950 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734810 9.995703 7.248870 5.381754 42 H 11.086742 12.184361 13.836684 11.499566 9.446320 43 H 9.712740 11.112606 13.068038 11.481104 9.189816 44 H 5.968987 7.012507 8.966033 8.252796 6.073930 45 H 4.769156 5.426124 7.242939 6.626430 4.572963 46 H 5.815108 6.862374 8.426553 6.310630 3.969443 47 H 5.433243 7.012691 8.901426 7.516267 5.117756 48 H 6.732370 8.112310 9.908609 8.019870 5.635957 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952279 4.506314 0.000000 45 H 4.540440 7.163626 6.065946 1.773424 0.000000 46 H 3.524193 6.456853 6.094371 4.759445 4.398747 47 H 4.917298 6.927238 6.016208 4.914886 4.843467 48 H 3.562545 5.190041 4.588581 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594122516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050148239 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 4.24D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 4 cycles NFock= 4 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 -0.000000273 -0.000003088 -0.000001903 2 9 -0.000000432 -0.000001536 -0.000000863 3 9 0.000002255 0.000002834 0.000001341 4 8 0.000000744 0.000000733 0.000000489 5 7 -0.000002288 0.000000606 0.000001052 6 7 -0.000002284 0.000001518 0.000001403 7 7 -0.000002560 0.000002116 0.000002165 8 7 0.000000377 -0.000000880 -0.000000895 9 7 0.000000035 0.000001754 0.000001122 10 6 -0.000002751 0.000002478 0.000002032 11 6 -0.000002402 0.000001154 0.000001364 12 6 -0.000001344 -0.000000303 0.000000015 13 6 -0.000000061 -0.000000096 -0.000000154 14 6 0.000000818 -0.000001182 -0.000001042 15 6 0.000002319 -0.000001102 -0.000001249 16 6 0.000000516 -0.000001738 -0.000001120 17 6 -0.000000401 -0.000002679 -0.000001659 18 6 -0.000000006 -0.000001508 -0.000000851 19 6 0.000000053 0.000001196 0.000000811 20 6 -0.000000023 -0.000000797 -0.000000590 21 6 -0.000000779 -0.000001265 -0.000000637 22 6 -0.000000871 -0.000000559 -0.000000200 23 6 0.000000126 0.000000464 0.000000328 24 6 0.000000794 0.000000986 0.000000468 25 6 0.000000688 0.000000387 0.000000020 26 6 0.000000559 0.000000243 0.000000021 27 6 0.000001191 0.000001388 0.000000701 28 6 0.000001491 0.000001803 0.000000835 29 6 0.000001243 0.000001048 0.000000393 30 6 0.000000465 -0.000000047 -0.000000100 31 6 0.000000183 -0.000000426 -0.000000279 32 1 -0.000003079 0.000003050 0.000002668 33 1 -0.000002341 0.000000856 0.000000969 34 1 0.000000607 0.000000454 0.000000143 35 1 0.000000381 -0.000001959 -0.000001356 36 1 -0.000000787 -0.000003290 -0.000002006 37 1 -0.000001363 -0.000002137 -0.000001047 38 1 -0.000001339 -0.000000947 -0.000000294 39 1 0.000001363 0.000001853 0.000000886 40 1 0.000001346 0.000000662 0.000000141 41 1 0.000001502 0.000001982 0.000000937 42 1 0.000001456 0.000001396 0.000000560 43 1 0.000000209 -0.000000635 -0.000000470 44 1 -0.000001858 -0.000000995 -0.000000231 45 1 -0.000001717 -0.000000700 -0.000000086 46 1 0.000002774 -0.000000365 -0.000000850 47 1 0.000002794 -0.000001870 -0.000001837 48 1 0.000002669 -0.000000854 -0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001389 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 0.000000046 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= 1.59D-11 DEPred=-3.79D-11 R=-4.20D-01 Trust test=-4.20D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -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 0.00292 0.00321 0.00433 0.00803 Eigenvalues --- 0.00863 0.00999 0.01441 0.01558 0.01652 Eigenvalues --- 0.01808 0.01896 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02171 0.02178 0.02193 Eigenvalues --- 0.02196 0.02205 0.02217 0.02224 0.02232 Eigenvalues --- 0.02235 0.02242 0.02251 0.02286 0.02440 Eigenvalues --- 0.02482 0.02561 0.03157 0.03343 0.04591 Eigenvalues --- 0.04796 0.04861 0.05158 0.05485 0.05546 Eigenvalues --- 0.05640 0.06022 0.06386 0.06701 0.06882 Eigenvalues --- 0.07613 0.08459 0.08463 0.09410 0.12499 Eigenvalues --- 0.15020 0.15640 0.15730 0.15911 0.15992 Eigenvalues --- 0.15997 0.16001 0.16003 0.16004 0.16012 Eigenvalues --- 0.16017 0.16054 0.16156 0.16846 0.18534 Eigenvalues --- 0.19307 0.20071 0.20728 0.22031 0.22141 Eigenvalues --- 0.22631 0.22958 0.23399 0.23612 0.23935 Eigenvalues --- 0.24302 0.24723 0.24930 0.24988 0.24998 Eigenvalues --- 0.25159 0.25432 0.25794 0.25849 0.26839 Eigenvalues --- 0.27840 0.29375 0.30158 0.30280 0.30461 Eigenvalues --- 0.31499 0.33318 0.34409 0.34484 0.34537 Eigenvalues --- 0.34644 0.34702 0.34907 0.34974 0.35298 Eigenvalues --- 0.35360 0.35387 0.35429 0.35435 0.35458 Eigenvalues --- 0.35725 0.35940 0.35942 0.36529 0.37029 Eigenvalues --- 0.40327 0.41241 0.41944 0.42168 0.42314 Eigenvalues --- 0.43060 0.43731 0.45366 0.46166 0.46387 Eigenvalues --- 0.46599 0.46929 0.46979 0.47112 0.47413 Eigenvalues --- 0.47788 0.47896 0.49076 0.50431 0.52291 Eigenvalues --- 0.52595 0.53869 0.54220 0.55832 0.59364 Eigenvalues --- 0.64220 0.67590 1.26360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.25900265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58353611D-03 Quartic linear search produced a step of -0.69243. Iteration 1 RMS(Cart)= 0.00003003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 -0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 -0.00000 0.00000 -0.00000 2.56245 R4 2.54330 0.00000 -0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 0.00000 2.65425 R6 1.84895 -0.00000 -0.00000 0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 -0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 0.00000 2.54174 R9 2.72502 -0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49735 0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 -0.00000 0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 -0.00000 0.00000 2.49754 R13 2.46434 -0.00000 -0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 0.00000 2.19821 R16 2.04394 -0.00000 -0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 -0.00000 0.00000 2.93715 R19 2.06090 0.00000 -0.00000 0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 -0.00000 0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 -0.00000 0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 -0.00000 0.00000 -0.00000 2.87280 R23 2.89693 0.00000 0.00000 -0.00000 0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 0.00000 2.83806 R25 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R26 2.06425 0.00000 0.00000 -0.00000 0.00000 2.06425 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 0.00000 2.77191 R32 2.70060 0.00000 -0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 -0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 -0.00000 0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 -0.00000 0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 -0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 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 2.63565 -0.00000 -0.00000 0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 -0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 -0.00000 0.00000 2.62207 R46 2.04653 -0.00000 -0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 -0.00000 0.00000 -0.00000 2.62003 R51 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 -0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.798361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981722 6.703363 2 9 0 -2.019127 10.795486 2.824707 3 9 0 2.458099 9.483316 0.049517 4 8 0 1.048855 8.394395 4.501520 5 7 0 1.084614 11.154921 5.098725 6 7 0 2.103592 10.869110 5.935420 7 7 0 2.711670 12.476417 4.463118 8 7 0 -0.528920 7.361620 6.475422 9 7 0 3.815442 4.270377 11.915544 10 6 0 3.051755 11.688475 5.515776 11 6 0 1.465400 12.105456 4.226606 12 6 0 -0.144991 10.402897 5.142848 13 6 0 -0.085090 9.167214 4.201967 14 6 0 -1.387792 8.320205 4.370314 15 6 0 -1.375321 7.097888 3.445198 16 6 0 -1.519085 7.872604 5.797876 17 6 0 -2.201536 7.295840 8.059981 18 6 0 -0.887851 7.036261 7.763463 19 6 0 3.017126 4.742037 11.213144 20 6 0 0.112479 6.452953 8.663844 21 6 0 -0.089566 6.420067 10.051922 22 6 0 0.857720 5.856834 10.892156 23 6 0 2.035659 5.320773 10.350529 24 6 0 2.253409 5.355805 8.965939 25 6 0 1.296626 5.918312 8.134727 26 6 0 0.059694 9.645614 2.766264 27 6 0 1.200292 9.326764 2.029624 28 6 0 1.345766 9.805284 0.735359 29 6 0 0.387837 10.604195 0.126928 30 6 0 -0.755482 10.928779 0.851343 31 6 0 -0.898600 10.448957 2.144231 32 1 0 4.022043 11.722439 5.992490 33 1 0 0.811024 12.491625 3.458157 34 1 0 0.855566 7.946884 5.349862 35 1 0 -2.243425 8.954078 4.123290 36 1 0 -2.739603 7.103062 8.977557 37 1 0 -0.985873 6.854385 10.483505 38 1 0 0.697898 5.836655 11.965253 39 1 0 3.166216 4.940408 8.551270 40 1 0 1.456566 5.940862 7.062124 41 1 0 1.970591 8.710533 2.476543 42 1 0 0.536245 10.961488 -0.886379 43 1 0 -1.537085 11.549963 0.426745 44 1 0 -0.973293 11.057954 4.870492 45 1 0 -0.280348 10.077085 6.175389 46 1 0 -0.495820 6.482837 3.648745 47 1 0 -2.271337 6.491212 3.599232 48 1 0 -1.345543 7.410967 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890321 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623642 4.241398 4.795002 0.000000 5 N 5.412417 3.864397 5.493199 2.824613 0.000000 6 N 5.910251 5.165149 6.057224 3.048402 1.349096 7 N 7.602420 5.281133 5.338804 4.407872 2.190356 8 N 2.553866 5.228755 7.397036 2.729888 4.346024 9 N 9.345300 12.619928 13.031490 8.923525 10.065952 10 C 7.191934 5.809744 5.924116 3.986388 2.080445 11 C 6.560661 3.977848 5.030820 3.744471 1.345030 12 C 4.052740 3.006708 5.793421 2.422942 1.442018 13 C 4.016828 2.878996 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900254 2.441304 3.831317 15 C 3.744718 3.804172 5.649428 2.945059 5.024435 16 C 1.735699 4.199169 7.173285 2.923546 4.247548 17 C 1.715163 6.299913 9.521807 4.943128 5.870293 18 C 2.541923 6.308952 8.757193 4.029347 5.287231 19 C 8.184716 11.505389 12.141615 7.890483 9.068947 20 C 3.980243 7.582669 9.428238 4.687317 5.980270 21 C 4.700862 8.666033 10.766717 6.000078 6.952100 22 C 6.075454 9.886873 11.544497 6.878661 7.853983 23 C 6.760071 10.151442 11.118276 6.680707 7.907162 24 C 6.290422 9.249834 9.827554 5.533084 7.067614 25 C 4.973110 7.935827 8.912289 4.403699 6.056759 26 C 5.254107 2.376366 3.627589 2.356926 2.961224 27 C 6.423441 3.626838 2.351045 2.646226 3.574202 28 C 7.602111 4.082693 1.345856 4.032708 4.574789 29 C 7.847051 3.620508 2.355493 4.945423 5.050502 30 C 6.924633 2.347068 3.613778 4.796094 4.634366 31 C 5.592084 1.355991 4.072803 3.683832 3.627749 32 H 7.984306 6.884027 6.540529 4.705179 3.122399 33 H 6.735198 3.359748 4.835453 4.234674 2.133798 34 H 4.082474 4.770199 5.746512 0.978423 3.225993 35 H 2.858041 2.264379 6.243400 3.360864 4.107436 36 H 2.451462 7.211841 10.601492 6.004571 6.788780 37 H 4.427231 8.675084 11.297802 6.503530 7.195650 38 H 6.777358 10.748108 12.584960 7.897628 8.693832 39 H 7.115857 9.693465 9.665364 5.728327 7.407652 40 H 4.910991 7.321443 7.920146 3.569699 5.583879 41 H 6.562219 4.515097 2.593321 2.247236 3.692673 42 H 8.885881 4.508840 2.598926 5.990174 6.013285 43 H 7.365886 2.559652 4.513849 5.766150 5.371849 44 H 4.112586 2.312552 6.123377 3.364487 2.072794 45 H 3.470340 3.842724 6.736317 2.720306 2.045497 46 H 4.222263 4.647412 5.539220 2.601403 5.140874 47 H 3.518831 4.380671 6.627272 3.931909 5.938104 48 H 4.645728 3.477140 4.927386 3.335232 5.216811 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418621 6.380591 0.000000 9 N 9.068385 11.139841 7.617361 0.000000 10 C 1.321541 1.358160 5.697704 9.826924 0.000000 11 C 2.203607 1.321642 5.615912 11.226350 2.086229 12 C 2.429331 3.594723 3.342532 9.958024 3.465684 13 C 3.269807 4.340609 2.936963 9.934407 4.233514 14 C 4.597416 5.838518 2.467393 10.020242 5.689191 15 C 5.703171 6.831415 3.157246 10.328872 6.705205 16 C 4.703377 6.393431 1.304071 8.880264 5.960958 17 C 5.984660 7.994711 2.304951 7.760336 7.305155 18 C 5.194344 7.310549 1.376132 6.856446 6.497360 19 C 8.138179 10.270190 6.471682 1.163244 8.984108 20 C 5.559791 7.789994 2.454844 5.389724 6.779407 21 C 6.445891 8.704081 3.724366 4.831495 7.628934 22 C 7.158515 9.412148 4.867719 3.508887 8.229659 23 C 7.090970 9.290955 5.075291 2.592341 8.059461 24 C 6.293093 8.437328 4.238787 3.509740 7.255597 25 C 5.477093 7.647993 2.858154 4.832671 6.575268 26 C 3.964595 4.233880 4.395560 11.256472 4.548135 27 C 4.295349 4.257519 5.159175 11.407781 4.599875 28 C 5.361592 4.785064 6.514159 12.717352 5.413797 29 C 6.062390 5.263835 7.187358 13.814384 6.108339 30 C 5.833155 5.240348 6.663799 13.698329 6.068700 31 C 4.854153 4.745723 5.331747 12.485015 5.339384 32 H 2.100447 2.150474 6.321489 9.521475 1.081604 33 H 3.231117 2.150031 6.100516 12.171395 3.146382 34 H 3.231076 4.974747 1.877824 8.086146 4.341690 35 H 5.084065 6.088950 3.317827 10.925481 6.120038 36 H 6.847938 8.886478 3.348829 7.721689 8.157804 37 H 6.807929 9.029071 4.065811 5.637416 8.021795 38 H 7.978751 10.218794 5.828280 3.489238 9.021097 39 H 6.566686 8.585513 4.881131 3.491243 7.400253 40 H 5.096640 7.144481 2.510961 5.648938 6.162051 41 H 4.079335 4.321755 4.904911 10.593073 4.390216 42 H 7.000146 5.970310 8.263760 14.812607 6.916928 43 H 6.638041 5.933173 7.425975 14.616238 6.853822 44 H 3.261434 3.969501 4.054153 10.892013 4.124919 45 H 2.523501 4.200100 2.743276 9.134699 3.759598 46 H 5.587953 6.846473 2.960314 9.582376 6.570370 47 H 6.615420 7.835773 3.473629 10.542393 7.682447 48 H 6.030460 6.810522 4.158386 11.272838 6.881273 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322332 1.554270 0.000000 14 C 4.742307 2.545381 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412308 2.952893 2.505850 1.501838 2.481118 17 C 7.160559 4.732109 4.781805 3.914735 4.692338 18 C 6.613916 4.330555 4.227250 3.662229 4.346129 19 C 10.268374 8.882163 8.852262 8.889934 9.229551 20 C 7.312336 5.297713 5.226337 4.916487 5.464774 21 C 8.287090 6.321789 6.462879 6.129974 6.764718 22 C 9.156642 7.397747 7.523705 7.324271 7.872983 23 C 9.157486 7.596260 7.556289 7.515290 7.904209 24 C 8.284927 6.770634 6.533823 6.570067 6.832358 25 C 7.320016 5.580421 5.284988 5.210182 5.524706 26 C 3.187387 2.502703 1.520221 2.534738 3.001854 27 C 3.552202 3.558090 2.529177 3.631827 3.688566 28 C 4.182573 4.690997 3.804189 4.784422 4.698674 29 C 4.496920 5.048156 4.346782 5.135737 5.139439 30 C 4.208241 4.366493 3.844375 4.425791 4.667762 31 C 3.559322 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157876 6.593402 7.550278 33 H 1.080671 2.848672 3.522497 4.802871 5.820023 34 H 4.350554 2.660069 1.921380 2.476194 3.053751 35 H 4.867981 2.746270 2.170259 1.093125 2.158437 36 H 8.079451 5.685589 5.840670 4.953335 5.698095 37 H 8.528263 6.466965 6.754133 6.299307 7.053277 38 H 9.988673 8.252651 8.483767 8.258403 8.858910 39 H 8.540106 7.240181 6.881375 7.045737 7.166049 40 H 6.785460 5.114525 4.578925 4.582302 4.737135 41 H 3.852719 3.801179 2.722401 3.875237 3.838495 42 H 5.321147 6.093248 5.431090 6.189596 6.110977 43 H 4.874673 5.049288 4.694474 5.099545 5.381282 44 H 2.731130 1.090579 2.193337 2.813762 4.227909 45 H 3.310541 1.091154 2.181831 2.751610 4.186708 46 H 5.982821 4.209785 2.771395 2.166148 1.092356 47 H 6.773223 4.712258 3.507700 2.172657 1.092990 48 H 5.769082 4.233848 2.815375 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610506 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032362 2.500799 3.716956 1.403091 22 C 5.971952 4.410328 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451512 2.424577 25 C 4.148295 3.760360 2.481851 3.717580 1.402858 26 C 3.850556 6.217559 5.716517 10.204963 6.706514 27 C 4.869221 7.215421 6.517949 10.423898 7.311293 28 C 6.129576 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976826 8.524917 12.813362 9.496713 30 C 5.864425 8.200840 7.933891 12.644179 9.045526 31 C 4.513504 6.829048 6.574373 11.408200 7.713345 32 H 6.750051 7.912157 7.014532 8.774457 7.084370 33 H 5.677944 7.566274 7.154218 11.183150 8.003293 34 H 2.417685 4.136965 3.113552 7.022924 3.710322 35 H 2.120965 4.271890 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215281 6.611522 2.942011 37 H 4.824542 2.747032 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175030 5.882363 4.631274 2.673416 3.409659 40 H 3.766225 4.026586 2.681057 4.593855 2.152746 41 H 4.889909 7.112158 6.239022 9.652585 6.843387 42 H 7.644923 10.048372 9.604958 13.828767 10.569447 43 H 6.509404 8.763866 8.638428 13.543822 9.826005 44 H 3.362200 5.082807 4.954856 9.800178 6.064195 45 H 2.556701 3.870139 3.483913 8.044567 4.413735 46 H 2.756318 4.798901 4.170237 8.520054 5.051945 47 H 2.703362 4.533275 4.421757 9.433935 5.597709 48 H 3.435156 5.727175 5.397665 10.191046 6.503889 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969143 9.001212 8.951523 7.851803 6.651554 27 C 8.629593 9.523772 9.272716 8.061639 6.992789 28 C 10.015898 10.908206 10.631946 9.400219 8.358326 29 C 10.781481 11.774903 11.625484 10.447682 9.322458 30 C 10.267549 11.364196 11.378696 10.293596 9.075439 31 C 8.911681 10.034861 10.111947 9.078053 7.825075 32 H 7.842159 8.271939 7.994970 7.245929 6.760544 33 H 9.008475 9.964285 10.021260 9.128859 8.081742 34 H 5.033270 5.923287 5.770247 4.663010 3.473487 35 H 6.797720 8.063967 8.383911 7.524648 6.151378 36 H 2.939972 4.261397 5.278706 5.289916 4.290121 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177826 8.955703 8.572885 7.310707 6.345531 42 H 11.860125 12.841133 12.662306 11.464750 10.363018 43 H 11.002507 12.152021 12.249440 11.209517 9.957830 44 H 7.009863 8.164845 8.485272 7.726499 6.497975 45 H 5.332699 6.430677 6.739302 6.041322 4.860169 46 H 6.416359 7.395333 7.257595 6.091060 4.863701 47 H 6.811930 7.961166 8.093217 7.110838 5.799076 48 H 7.819027 8.911518 8.890403 7.765947 6.489652 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444984 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515609 5.422715 6.202852 6.990189 7.063004 33 H 3.023738 3.494078 3.862125 3.852086 3.419343 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061357 4.101104 36 H 7.271919 8.291043 9.587809 10.018606 9.198272 37 H 8.272846 9.075245 10.448478 11.099858 10.460990 38 H 9.976817 10.542769 11.928130 12.766030 12.311013 39 H 8.078103 8.101657 9.384537 10.524610 10.513286 40 H 5.842162 6.070920 7.414445 8.425307 8.267180 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736703 3.973917 4.903728 4.955802 4.027119 45 H 3.453105 4.465719 5.684369 6.108044 5.412633 46 H 3.330244 3.685955 4.787265 5.492689 5.259209 47 H 4.009713 4.749340 5.680517 6.003727 5.435137 48 H 2.665282 3.207410 3.967529 4.284912 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375232 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428717 4.969342 4.922926 0.000000 35 H 2.821328 7.100268 4.720837 3.481761 0.000000 36 H 7.828068 8.716027 8.491605 5.176625 5.218847 37 H 9.081413 8.303396 9.184924 5.562260 6.814872 38 H 10.966978 9.020326 10.801487 6.945598 8.936783 39 H 9.376406 7.299023 9.407849 4.962562 8.061065 40 H 7.074984 6.415015 7.504519 2.705026 5.604119 41 H 3.371173 5.063785 4.074901 3.175280 4.530896 42 H 3.392059 7.749108 4.614305 6.934010 6.070670 43 H 2.137670 7.868365 3.948392 6.553170 4.571868 44 H 2.794451 5.162731 2.689589 3.640505 2.568626 45 H 4.095212 4.609903 3.795319 2.551382 3.053838 46 H 4.260974 7.304632 6.152211 2.619824 3.063715 47 H 4.434544 8.526433 6.747282 3.867973 2.518160 48 H 3.081184 7.766461 5.620245 3.720721 2.482529 36 37 38 39 40 36 H 0.000000 37 H 2.324927 0.000000 38 H 4.727211 2.463013 0.000000 39 H 6.303768 4.963535 4.307103 0.000000 40 H 4.756829 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734838 9.995726 7.248839 5.381714 42 H 11.086743 12.184391 13.836708 11.499538 9.446289 43 H 9.712742 11.112637 13.068060 11.481079 9.189789 44 H 5.969004 7.012565 8.966074 8.252760 6.073887 45 H 4.769161 5.426180 7.242978 6.626392 4.572911 46 H 5.815108 6.862372 8.426555 6.310654 3.969472 47 H 5.433233 7.012669 8.901411 7.516293 5.117789 48 H 6.732365 8.112310 9.908611 8.019887 5.635975 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952274 4.506309 0.000000 45 H 4.540447 7.163627 6.065943 1.773424 0.000000 46 H 3.524183 6.456842 6.094364 4.759448 4.398747 47 H 4.917293 6.927235 6.016208 4.914892 4.843461 48 H 3.562546 5.190037 4.588576 4.421627 4.744384 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596006246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052032135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-69942.chk" B after Tr= 0.000004 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3288. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3114 1506. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2432 95. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 2 cycles NFock= 2 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 -0.000000227 -0.000003050 -0.000001980 2 9 -0.000000572 -0.000001483 -0.000000807 3 9 0.000002199 0.000002859 0.000001374 4 8 0.000000597 0.000000805 0.000000396 5 7 -0.000002020 0.000000578 0.000001061 6 7 -0.000002425 0.000001466 0.000001209 7 7 -0.000002580 0.000002334 0.000002159 8 7 0.000000290 -0.000000813 -0.000000796 9 7 0.000000064 0.000001738 0.000001151 10 6 -0.000002721 0.000002341 0.000002101 11 6 -0.000002578 0.000001083 0.000001442 12 6 -0.000001399 -0.000000295 0.000000095 13 6 0.000000117 -0.000000058 -0.000000144 14 6 0.000000761 -0.000001244 -0.000000958 15 6 0.000002356 -0.000001044 -0.000001214 16 6 0.000000516 -0.000001715 -0.000001133 17 6 -0.000000461 -0.000002749 -0.000001621 18 6 0.000000064 -0.000001463 -0.000001022 19 6 -0.000000058 0.000001256 0.000000688 20 6 -0.000000015 -0.000000840 -0.000000505 21 6 -0.000000730 -0.000001154 -0.000000619 22 6 -0.000000705 -0.000000621 -0.000000220 23 6 0.000000051 0.000000498 0.000000387 24 6 0.000000756 0.000000977 0.000000486 25 6 0.000000716 0.000000215 0.000000015 26 6 0.000000540 0.000000217 0.000000131 27 6 0.000001207 0.000001444 0.000000633 28 6 0.000001476 0.000001818 0.000000804 29 6 0.000001260 0.000001032 0.000000435 30 6 0.000000536 -0.000000034 -0.000000200 31 6 0.000000370 -0.000000534 -0.000000369 32 1 -0.000003035 0.000003072 0.000002666 33 1 -0.000002315 0.000000832 0.000000973 34 1 0.000000591 0.000000422 0.000000194 35 1 0.000000360 -0.000002004 -0.000001371 36 1 -0.000000758 -0.000003335 -0.000001975 37 1 -0.000001365 -0.000002073 -0.000001054 38 1 -0.000001332 -0.000000911 -0.000000315 39 1 0.000001333 0.000001822 0.000000891 40 1 0.000001318 0.000000657 0.000000141 41 1 0.000001501 0.000001979 0.000000948 42 1 0.000001443 0.000001389 0.000000593 43 1 0.000000192 -0.000000635 -0.000000465 44 1 -0.000001852 -0.000001054 -0.000000237 45 1 -0.000001699 -0.000000596 -0.000000094 46 1 0.000002762 -0.000000376 -0.000000849 47 1 0.000002791 -0.000001885 -0.000001868 48 1 0.000002679 -0.000000870 -0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000001387 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 0.000000043 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= -1.23D-11 DEPred=-1.80D-11 R= 6.83D-01 Trust test= 6.83D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -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 0.00315 0.00344 0.00473 0.00774 Eigenvalues --- 0.00867 0.01000 0.01448 0.01552 0.01651 Eigenvalues --- 0.01807 0.01896 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02171 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02231 Eigenvalues --- 0.02237 0.02242 0.02253 0.02285 0.02437 Eigenvalues --- 0.02483 0.02563 0.03161 0.03341 0.04590 Eigenvalues --- 0.04797 0.04870 0.05160 0.05476 0.05542 Eigenvalues --- 0.05640 0.06025 0.06389 0.06695 0.06892 Eigenvalues --- 0.07516 0.08453 0.08479 0.09417 0.12477 Eigenvalues --- 0.14915 0.15650 0.15704 0.15906 0.15992 Eigenvalues --- 0.15997 0.16001 0.16003 0.16004 0.16012 Eigenvalues --- 0.16016 0.16054 0.16149 0.16809 0.18526 Eigenvalues --- 0.19280 0.20052 0.20818 0.22026 0.22141 Eigenvalues --- 0.22646 0.22957 0.23393 0.23618 0.23937 Eigenvalues --- 0.24289 0.24711 0.24928 0.24987 0.24993 Eigenvalues --- 0.25159 0.25431 0.25792 0.25850 0.26800 Eigenvalues --- 0.27829 0.29376 0.30162 0.30269 0.30456 Eigenvalues --- 0.31524 0.33316 0.34400 0.34480 0.34530 Eigenvalues --- 0.34640 0.34681 0.34906 0.34976 0.35298 Eigenvalues --- 0.35360 0.35388 0.35429 0.35435 0.35457 Eigenvalues --- 0.35725 0.35937 0.35943 0.36515 0.37046 Eigenvalues --- 0.40276 0.41219 0.41987 0.42046 0.42307 Eigenvalues --- 0.43037 0.43764 0.45366 0.46125 0.46409 Eigenvalues --- 0.46583 0.46941 0.46980 0.47100 0.47407 Eigenvalues --- 0.47781 0.47893 0.49037 0.50410 0.52156 Eigenvalues --- 0.52607 0.53887 0.54198 0.55820 0.59363 Eigenvalues --- 0.64220 0.67571 1.26305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.03519436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48347715D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.022121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981724 6.703363 2 9 0 -2.019127 10.795476 2.824705 3 9 0 2.458116 9.483333 0.049529 4 8 0 1.048858 8.394394 4.501524 5 7 0 1.084605 11.154928 5.098723 6 7 0 2.103595 10.869117 5.935401 7 7 0 2.711638 12.476452 4.463115 8 7 0 -0.528919 7.361612 6.475420 9 7 0 3.815434 4.270359 11.915542 10 6 0 3.051744 11.688498 5.515758 11 6 0 1.465369 12.105479 4.226613 12 6 0 -0.144994 10.402892 5.142851 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387788 8.320198 4.370312 15 6 0 -1.375309 7.097881 3.445197 16 6 0 -1.519083 7.872599 5.797874 17 6 0 -2.201534 7.295843 8.059982 18 6 0 -0.887850 7.036259 7.763462 19 6 0 3.017119 4.742022 11.213142 20 6 0 0.112479 6.452948 8.663843 21 6 0 -0.089544 6.420111 10.051925 22 6 0 0.857741 5.856874 10.892159 23 6 0 2.035654 5.320761 10.350527 24 6 0 2.253381 5.355746 8.965932 25 6 0 1.296600 5.918257 8.134720 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200302 9.326771 2.029632 28 6 0 1.345778 9.805294 0.735368 29 6 0 0.387848 10.604201 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898596 10.448953 2.144233 32 1 0 4.022037 11.722466 5.992460 33 1 0 0.810980 12.491652 3.458176 34 1 0 0.855569 7.946879 5.349864 35 1 0 -2.243422 8.954068 4.123284 36 1 0 -2.739599 7.103066 8.977559 37 1 0 -0.985829 6.854470 10.483510 38 1 0 0.697937 5.836733 11.965260 39 1 0 3.166168 4.940309 8.551260 40 1 0 1.456522 5.940772 7.062114 41 1 0 1.970602 8.710543 2.476553 42 1 0 0.536258 10.961497 -0.886371 43 1 0 -1.537081 11.549959 0.426747 44 1 0 -0.973302 11.057943 4.870498 45 1 0 -0.280344 10.077080 6.175393 46 1 0 -0.495809 6.482831 3.648750 47 1 0 -2.271326 6.491203 3.599225 48 1 0 -1.345524 7.410959 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412410 3.864390 5.493188 2.824619 0.000000 6 N 5.910256 5.165142 6.057191 3.048398 1.349096 7 N 7.602413 5.281117 5.338798 4.407892 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346033 9 N 9.345298 12.619927 13.031487 8.923523 10.065969 10 C 7.191936 5.809732 5.924086 3.986395 2.080445 11 C 6.560649 3.977835 5.030827 3.744491 1.345030 12 C 4.052731 3.006709 5.793418 2.422943 1.442018 13 C 4.016824 2.878996 4.879608 1.404568 2.474543 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744725 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199165 7.173287 2.923546 4.247551 17 C 1.715163 6.299907 9.521807 4.943126 5.870290 18 C 2.541923 6.308948 8.757193 4.029344 5.287235 19 C 8.184715 11.505388 12.141613 7.890481 9.068964 20 C 3.980243 7.582666 9.428237 4.687315 5.980278 21 C 4.700863 8.666015 10.766700 6.000059 6.952074 22 C 6.075454 9.886859 11.544481 6.878645 7.853964 23 C 6.760069 10.151441 11.118275 6.680705 7.907177 24 C 6.290420 9.249846 9.827570 5.533100 7.067663 25 C 4.973107 7.935841 8.912306 4.403719 6.056810 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423440 3.626838 2.351045 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574778 29 C 7.847050 3.620509 2.355492 4.945423 5.050490 30 C 6.924630 2.347068 3.613778 4.796094 4.634355 31 C 5.592079 1.355991 4.072802 3.683831 3.627740 32 H 7.984312 6.884014 6.540489 4.705184 3.122399 33 H 6.735178 3.359732 4.835484 4.234700 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226004 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451464 7.211837 10.601492 6.004568 6.788777 37 H 4.427233 8.675052 11.297771 6.503498 7.195594 38 H 6.777359 10.748085 12.584934 7.897604 8.693794 39 H 7.115854 9.693488 9.665394 5.728356 7.407727 40 H 4.910986 7.321470 7.920181 3.569744 5.583964 41 H 6.562220 4.515097 2.593322 2.247236 3.692667 42 H 8.885880 4.508840 2.598926 5.990174 6.013272 43 H 7.365882 2.559652 4.513849 5.766150 5.371838 44 H 4.112567 2.312554 6.123379 3.364487 2.072793 45 H 3.470336 3.842729 6.736312 2.720303 2.045497 46 H 4.222267 4.647414 5.539231 2.601402 5.140877 47 H 3.518843 4.380668 6.627277 3.931908 5.938105 48 H 4.645735 3.477142 4.927390 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380609 0.000000 9 N 9.068411 11.139883 7.617360 0.000000 10 C 1.321541 1.358160 5.697723 9.826965 0.000000 11 C 2.203606 1.321642 5.615924 11.226377 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269801 4.340616 2.936963 9.934406 4.233514 14 C 4.597417 5.838522 2.467392 10.020240 5.689194 15 C 5.703167 6.831421 3.157242 10.328864 6.705206 16 C 4.703385 6.393438 1.304071 8.880262 5.960968 17 C 5.984670 7.994712 2.304952 7.760334 7.305164 18 C 5.194358 7.310561 1.376132 6.856445 6.497377 19 C 8.138205 10.270228 6.471681 1.163244 8.984148 20 C 5.559810 7.790015 2.454844 5.389723 6.779432 21 C 6.445874 8.704061 3.724361 4.831495 7.628919 22 C 7.158505 9.412139 4.867715 3.508887 8.229653 23 C 7.090995 9.290989 5.075289 2.592341 8.059498 24 C 6.293156 8.437405 4.238790 3.509740 7.255676 25 C 5.477158 7.648067 2.858159 4.832670 6.575346 26 C 3.964578 4.233877 4.395560 11.256470 4.548121 27 C 4.295323 4.257519 5.159175 11.407780 4.599855 28 C 5.361562 4.785056 6.514159 12.717350 5.413770 29 C 6.062363 5.263818 7.187358 13.814382 6.108310 30 C 5.833134 5.240329 6.663798 13.698328 6.068676 31 C 4.854137 4.745709 5.331746 12.485014 5.339367 32 H 2.100448 2.150474 6.321511 9.521527 1.081604 33 H 3.231117 2.150031 6.100524 12.171419 3.146382 34 H 3.231083 4.974771 1.877823 8.086144 4.341707 35 H 5.084067 6.088948 3.317827 10.925481 6.120038 36 H 6.847948 8.886476 3.348828 7.721685 8.157813 37 H 6.807880 9.029014 4.065802 5.637417 8.021744 38 H 7.978720 10.218759 5.828274 3.489238 9.021067 39 H 6.566776 8.585626 4.881137 3.491242 7.400367 40 H 5.096741 7.144594 2.510970 5.648939 6.162167 41 H 4.079309 4.321763 4.904912 10.593071 4.390200 42 H 7.000118 5.970290 8.263760 14.812606 6.916896 43 H 6.638022 5.933150 7.425974 14.616237 6.853797 44 H 3.261437 3.969497 4.054148 10.892012 4.124919 45 H 2.523506 4.200099 2.743278 9.134698 3.759600 46 H 5.587949 6.846488 2.960307 9.582363 6.570374 47 H 6.615420 7.835779 3.473627 10.542386 7.682450 48 H 6.030449 6.810523 4.158381 11.272827 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545382 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160552 4.732100 4.781802 3.914736 4.692342 18 C 6.613921 4.330550 4.227247 3.662227 4.346128 19 C 10.268400 8.882165 8.852261 8.889931 9.229543 20 C 7.312348 5.297711 5.226334 4.916486 5.464770 21 C 8.287064 6.321759 6.462860 6.129967 6.764719 22 C 9.156626 7.397723 7.523689 7.324265 7.872982 23 C 9.157508 7.596260 7.556287 7.515288 7.904201 24 C 8.284987 6.770660 6.533838 6.570069 6.832345 25 C 7.320075 5.580450 5.285006 5.210185 5.524693 26 C 3.187391 2.502702 1.520221 2.534739 3.001855 27 C 3.552211 3.558088 2.529177 3.631829 3.688570 28 C 4.182577 4.690995 3.804189 4.784424 4.698679 29 C 4.496915 5.048154 4.346782 5.135738 5.139443 30 C 4.208230 4.366492 3.844375 4.425791 4.667765 31 C 3.559315 3.092208 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522509 4.802873 5.820034 34 H 4.350575 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746272 2.170260 1.093125 2.158437 36 H 8.079443 5.685580 5.840667 4.953336 5.698100 37 H 8.528203 6.466912 6.754100 6.299295 7.053282 38 H 9.988634 8.252613 8.483743 8.258395 8.858912 39 H 8.540197 7.240225 6.881402 7.045743 7.166032 40 H 6.785555 5.114581 4.578962 4.582310 4.737114 41 H 3.852735 3.801176 2.722401 3.875239 3.838499 42 H 5.321141 6.093246 5.431090 6.189598 6.110982 43 H 4.874658 5.049288 4.694473 5.099544 5.381284 44 H 2.731124 1.090579 2.193337 2.813757 4.227906 45 H 3.310538 1.091154 2.181831 2.751614 4.186710 46 H 5.982836 4.209785 2.771396 2.166148 1.092356 47 H 6.773227 4.712259 3.507700 2.172657 1.092990 48 H 5.769086 4.233848 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403091 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942771 3.759972 2.451511 2.424577 25 C 4.148298 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716514 10.204961 6.706511 27 C 4.869222 7.215420 6.517947 10.423896 7.311291 28 C 6.129577 8.516498 7.877231 11.756439 8.695975 29 C 6.577051 8.976825 8.524915 12.813360 9.496712 30 C 5.864424 8.200838 7.933888 12.644178 9.045524 31 C 4.513502 6.829044 6.574370 11.408199 7.713342 32 H 6.750064 7.912173 7.014555 8.774507 7.084402 33 H 5.677943 7.566260 7.154217 11.183171 8.003300 34 H 2.417685 4.136963 3.113550 7.022923 3.710319 35 H 2.120965 4.271891 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824534 2.747041 2.727876 4.584582 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175034 5.882357 4.631274 2.673415 3.409659 40 H 3.766229 4.026578 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239022 9.652583 6.843385 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763863 8.638425 13.543821 9.826003 44 H 3.362190 5.082791 4.954845 9.800176 6.064187 45 H 2.556704 3.870133 3.483909 8.044565 4.413731 46 H 2.756317 4.798902 4.170232 8.520042 5.051937 47 H 2.703365 4.533285 4.421760 9.433929 5.597709 48 H 3.435156 5.727179 5.397663 10.191036 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430904 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969125 9.001196 8.951521 7.851818 6.651571 27 C 8.629575 9.523756 9.272714 8.061655 6.992807 28 C 10.015880 10.908190 10.631945 9.400234 8.358342 29 C 10.781463 11.774887 11.625482 10.447697 9.322474 30 C 10.267531 11.364181 11.378695 10.293610 9.075454 31 C 8.911663 10.034846 10.111945 9.078067 7.825090 32 H 7.842150 8.271940 7.995016 7.246020 6.760630 33 H 9.008445 9.964265 10.021277 9.128912 8.081795 34 H 5.033253 5.923273 5.770245 4.663024 3.473505 35 H 6.797714 8.063962 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177809 8.955687 8.572883 7.310723 6.345549 42 H 11.860107 12.841117 12.662304 11.464764 10.363034 43 H 11.002489 12.152006 12.249439 11.209530 9.957844 44 H 7.009829 8.164817 8.485269 7.726520 6.497997 45 H 5.332666 6.430650 6.739300 6.041346 4.860198 46 H 6.416357 7.395329 7.257584 6.091042 4.863682 47 H 6.811943 7.961175 8.093212 7.110821 5.799058 48 H 7.819025 8.911515 8.890394 7.765933 6.489640 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827128 2.431494 1.387831 0.000000 30 C 2.444984 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515593 5.422689 6.202817 6.990153 7.062976 33 H 3.023755 3.494106 3.862151 3.852101 3.419345 34 H 3.192817 3.612047 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272814 9.075214 10.448447 11.099826 10.460957 38 H 9.976793 10.542744 11.928104 12.766004 12.310988 39 H 8.078130 8.101686 9.384565 10.524637 10.513312 40 H 5.842196 6.070957 7.414480 8.425339 8.267210 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911576 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027123 45 H 3.453104 4.465715 5.684366 6.108043 5.412635 46 H 3.330249 3.685964 4.787275 5.492697 5.259215 47 H 4.009713 4.749344 5.680521 6.003729 5.435137 48 H 2.665282 3.207411 3.967532 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375212 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969357 4.922949 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828065 8.716042 8.491588 5.176623 5.218849 37 H 9.081380 8.303351 9.184860 5.562232 6.814860 38 H 10.966954 9.020301 10.801445 6.945576 8.936776 39 H 9.376432 7.299152 9.407933 4.962587 8.061073 40 H 7.075014 6.415139 7.504606 2.705071 5.604128 41 H 3.371173 5.063761 4.074935 3.175280 4.530897 42 H 3.392059 7.749068 4.614318 6.934011 6.070670 43 H 2.137670 7.868336 3.948384 6.553170 4.571866 44 H 2.794454 5.162732 2.689579 3.640505 2.568623 45 H 4.095214 4.609907 3.795315 2.551382 3.053847 46 H 4.260978 7.304635 6.152231 2.619818 3.063715 47 H 4.434543 8.526436 6.747287 3.867971 2.518158 48 H 3.081186 7.766450 5.620256 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324951 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734808 9.995701 7.248870 5.381754 42 H 11.086742 12.184359 13.836682 11.499566 9.446320 43 H 9.712740 11.112605 13.068036 11.481104 9.189817 44 H 5.968987 7.012506 8.966032 8.252798 6.073933 45 H 4.769154 5.426122 7.242937 6.626432 4.572966 46 H 5.815109 6.862374 8.426554 6.310630 3.969443 47 H 5.433244 7.012692 8.901427 7.516266 5.117755 48 H 6.732371 8.112311 9.908609 8.019870 5.635957 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952278 4.506313 0.000000 45 H 4.540441 7.163626 6.065946 1.773424 0.000000 46 H 3.524192 6.456851 6.094369 4.759445 4.398747 47 H 4.917298 6.927238 6.016207 4.914887 4.843466 48 H 3.562546 5.190041 4.588580 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595301940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051327671 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3102 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2254 852. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000228 -0.000003129 -0.000001805 2 9 -0.000000325 -0.000001562 -0.000000955 3 9 0.000002266 0.000002832 0.000001339 4 8 0.000000785 0.000000749 0.000000402 5 7 -0.000002282 0.000000934 0.000000698 6 7 -0.000001942 0.000001289 0.000001838 7 7 -0.000003123 0.000001954 0.000002096 8 7 0.000000736 -0.000001055 -0.000000653 9 7 0.000000035 0.000001754 0.000001120 10 6 -0.000002792 0.000002457 0.000002005 11 6 -0.000002098 0.000001450 0.000001137 12 6 -0.000001464 -0.000000437 0.000000040 13 6 0.000000079 -0.000000171 -0.000000076 14 6 0.000000861 -0.000001205 -0.000001160 15 6 0.000002341 -0.000001114 -0.000001254 16 6 0.000000149 -0.000001609 -0.000001223 17 6 -0.000000328 -0.000002661 -0.000001793 18 6 -0.000000253 -0.000001490 -0.000000689 19 6 0.000000036 0.000001202 0.000000797 20 6 -0.000000036 -0.000000764 -0.000000616 21 6 -0.000000750 -0.000001281 -0.000000594 22 6 -0.000000800 -0.000000584 -0.000000248 23 6 0.000000068 0.000000502 0.000000314 24 6 0.000000789 0.000000977 0.000000544 25 6 0.000000743 0.000000348 0.000000045 26 6 0.000000532 0.000000319 -0.000000032 27 6 0.000001288 0.000001339 0.000000685 28 6 0.000001550 0.000001755 0.000000831 29 6 0.000001157 0.000001102 0.000000390 30 6 0.000000446 -0.000000074 -0.000000025 31 6 -0.000000039 -0.000000282 -0.000000295 32 1 -0.000003088 0.000003029 0.000002695 33 1 -0.000002267 0.000000763 0.000001090 34 1 0.000000508 0.000000491 0.000000155 35 1 0.000000366 -0.000001926 -0.000001354 36 1 -0.000000731 -0.000003282 -0.000002073 37 1 -0.000001383 -0.000002144 -0.000001062 38 1 -0.000001347 -0.000000965 -0.000000322 39 1 0.000001360 0.000001877 0.000000886 40 1 0.000001349 0.000000682 0.000000099 41 1 0.000001512 0.000001972 0.000000948 42 1 0.000001466 0.000001392 0.000000556 43 1 0.000000239 -0.000000653 -0.000000462 44 1 -0.000001874 -0.000000972 -0.000000265 45 1 -0.000001747 -0.000000743 0.000000046 46 1 0.000002792 -0.000000368 -0.000000837 47 1 0.000002775 -0.000001862 -0.000001819 48 1 0.000002669 -0.000000834 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003282 RMS 0.000001392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000070 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= 2.14D-11 DEPred=-2.02D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00274 0.00321 0.00426 0.00810 Eigenvalues --- 0.00865 0.01000 0.01445 0.01564 0.01653 Eigenvalues --- 0.01807 0.01897 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02171 0.02178 0.02193 Eigenvalues --- 0.02196 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02235 0.02242 0.02253 0.02286 0.02442 Eigenvalues --- 0.02482 0.02563 0.03157 0.03346 0.04592 Eigenvalues --- 0.04801 0.04859 0.05158 0.05492 0.05550 Eigenvalues --- 0.05640 0.06023 0.06396 0.06703 0.06884 Eigenvalues --- 0.07661 0.08459 0.08480 0.09410 0.12505 Eigenvalues --- 0.15071 0.15628 0.15733 0.15913 0.15988 Eigenvalues --- 0.15997 0.16001 0.16003 0.16004 0.16012 Eigenvalues --- 0.16017 0.16052 0.16153 0.16836 0.18529 Eigenvalues --- 0.19336 0.20081 0.20693 0.22035 0.22143 Eigenvalues --- 0.22628 0.22962 0.23396 0.23621 0.23929 Eigenvalues --- 0.24313 0.24732 0.24918 0.24984 0.25000 Eigenvalues --- 0.25156 0.25444 0.25768 0.25845 0.26849 Eigenvalues --- 0.27919 0.29386 0.30169 0.30299 0.30472 Eigenvalues --- 0.31456 0.33317 0.34418 0.34481 0.34541 Eigenvalues --- 0.34644 0.34745 0.34912 0.34972 0.35300 Eigenvalues --- 0.35360 0.35387 0.35433 0.35436 0.35458 Eigenvalues --- 0.35725 0.35936 0.35945 0.36547 0.37054 Eigenvalues --- 0.40354 0.41229 0.41972 0.42159 0.42317 Eigenvalues --- 0.43029 0.43757 0.45365 0.46173 0.46416 Eigenvalues --- 0.46626 0.46935 0.46987 0.47104 0.47428 Eigenvalues --- 0.47784 0.47900 0.49040 0.50353 0.52364 Eigenvalues --- 0.52669 0.53952 0.54231 0.55825 0.59375 Eigenvalues --- 0.64070 0.67587 1.26330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.43648901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57450992D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 -0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 -0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78607 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94252 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91712 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91084 A25 1.90200 -0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91428 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 -0.00000 0.00000 0.00000 0.00000 2.24786 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A47 2.20901 0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 -0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 -0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D2 3.14090 -0.00000 0.00000 -0.00001 -0.00001 3.14089 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10946 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 -0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D11 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0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000299 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.962035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995852 7.981722 6.703365 2 9 0 -2.019121 10.795497 2.824715 3 9 0 2.458083 9.483293 0.049505 4 8 0 1.048859 8.394400 4.501523 5 7 0 1.084623 11.154928 5.098719 6 7 0 2.103601 10.869124 5.935415 7 7 0 2.711680 12.476416 4.463097 8 7 0 -0.528918 7.361627 6.475428 9 7 0 3.815436 4.270369 11.915548 10 6 0 3.051763 11.688485 5.515764 11 6 0 1.465409 12.105455 4.226591 12 6 0 -0.144983 10.402904 5.142849 13 6 0 -0.085086 9.167220 4.201970 14 6 0 -1.387789 8.320213 4.370319 15 6 0 -1.375320 7.097895 3.445204 16 6 0 -1.519083 7.872612 5.797881 17 6 0 -2.201540 7.295835 8.059982 18 6 0 -0.887853 7.036261 7.763467 19 6 0 3.017121 4.742031 11.213148 20 6 0 0.112476 6.452951 8.663848 21 6 0 -0.089586 6.420030 10.051922 22 6 0 0.857699 5.856795 10.892156 23 6 0 2.035656 5.320768 10.350532 24 6 0 2.253423 5.355837 8.965946 25 6 0 1.296641 5.918344 8.134734 26 6 0 0.059694 9.645615 2.766265 27 6 0 1.200286 9.326757 2.029620 28 6 0 1.345756 9.805270 0.735352 29 6 0 0.387828 10.604184 0.126923 30 6 0 -0.755486 10.928777 0.851344 31 6 0 -0.898599 10.448960 2.144234 32 1 0 4.022052 11.722451 5.992477 33 1 0 0.811033 12.491618 3.458138 34 1 0 0.855569 7.946890 5.349865 35 1 0 -2.243421 8.954087 4.123295 36 1 0 -2.739610 7.103053 8.977554 37 1 0 -0.985907 6.854319 10.483504 38 1 0 0.697862 5.836587 11.965251 39 1 0 3.166244 4.940467 8.551280 40 1 0 1.456595 5.940921 7.062134 41 1 0 1.970585 8.710523 2.476538 42 1 0 0.536231 10.961472 -0.886386 43 1 0 -1.537088 11.549963 0.426748 44 1 0 -0.973287 11.057961 4.870499 45 1 0 -0.280333 10.077093 6.175392 46 1 0 -0.495819 6.482844 3.648751 47 1 0 -2.271337 6.491220 3.599240 48 1 0 -1.345542 7.410973 2.398313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890323 0.000000 3 F 8.733498 5.428538 0.000000 4 O 4.623645 4.241397 4.795004 0.000000 5 N 5.412430 3.864390 5.493206 2.824612 0.000000 6 N 5.910267 5.165144 6.057237 3.048407 1.349096 7 N 7.602433 5.281123 5.338810 4.407868 2.190356 8 N 2.553866 5.228754 7.397036 2.729891 4.346030 9 N 9.345300 12.619929 13.031499 8.923528 10.065965 10 C 7.191950 5.809737 5.924130 3.986390 2.080445 11 C 6.560673 3.977838 5.030823 3.744467 1.345030 12 C 4.052751 3.006704 5.793427 2.422941 1.442018 13 C 4.016832 2.878994 4.879609 1.404568 2.474543 14 C 2.853690 2.985716 5.900248 2.441305 3.831317 15 C 3.744714 3.804175 5.649415 2.945060 5.024435 16 C 1.735699 4.199168 7.173282 2.923548 4.247553 17 C 1.715162 6.299915 9.521807 4.943133 5.870310 18 C 2.541923 6.308954 8.757195 4.029351 5.287245 19 C 8.184717 11.505390 12.141624 7.890486 9.068961 20 C 3.980243 7.582670 9.428242 4.687322 5.980284 21 C 4.700861 8.666045 10.766734 6.000094 6.952140 22 C 6.075454 9.886884 11.544514 6.878675 7.854020 23 C 6.760072 10.151443 11.118284 6.680711 7.907176 24 C 6.290424 9.249825 9.827549 5.533075 7.067602 25 C 4.973111 7.935817 8.912280 4.403689 6.056744 26 C 5.254109 2.376366 3.627589 2.356927 2.961223 27 C 6.423440 3.626838 2.351045 2.646227 3.574206 28 C 7.602109 4.082693 1.345856 4.032709 4.574794 29 C 7.847049 3.620509 2.355493 4.945424 5.050504 30 C 6.924632 2.347068 3.613779 4.796095 4.634365 31 C 5.592085 1.355991 4.072802 3.683832 3.627746 32 H 7.984321 6.884019 6.540546 4.705183 3.122399 33 H 6.735208 3.359735 4.835449 4.234667 2.133798 34 H 4.082477 4.770198 5.746512 0.978423 3.225996 35 H 2.858043 2.264379 6.243394 3.360864 4.107436 36 H 2.451460 7.211844 10.601492 6.004576 6.788801 37 H 4.427230 8.675106 11.297828 6.503555 7.195710 38 H 6.777357 10.748124 12.584985 7.897648 8.693883 39 H 7.115859 9.693448 9.665348 5.728308 7.407621 40 H 4.910995 7.321423 7.920123 3.569670 5.583837 41 H 6.562219 4.515097 2.593322 2.247238 3.692679 42 H 8.885878 4.508840 2.598926 5.990175 6.013288 43 H 7.365885 2.559652 4.513849 5.766150 5.371846 44 H 4.112592 2.312550 6.123386 3.364487 2.072795 45 H 3.470357 3.842723 6.736320 2.720302 2.045497 46 H 4.222258 4.647415 5.539207 2.601403 5.140873 47 H 3.518822 4.380674 6.627257 3.931909 5.938103 48 H 4.645724 3.477144 4.927371 3.335233 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418631 6.380596 0.000000 9 N 9.068403 11.139861 7.617362 0.000000 10 C 1.321541 1.358160 5.697713 9.826946 0.000000 11 C 2.203607 1.321642 5.615916 11.226365 2.086229 12 C 2.429331 3.594722 3.342535 9.958030 3.465684 13 C 3.269810 4.340606 2.936965 9.934410 4.233516 14 C 4.597420 5.838516 2.467393 10.020243 5.689193 15 C 5.703175 6.831410 3.157247 10.328871 6.705207 16 C 4.703385 6.393435 1.304071 8.880264 5.960966 17 C 5.984682 7.994731 2.304952 7.760337 7.305177 18 C 5.194363 7.310564 1.376133 6.856447 6.497378 19 C 8.138197 10.270208 6.471683 1.163244 8.984131 20 C 5.559811 7.790011 2.454844 5.389725 6.779428 21 C 6.445940 8.704129 3.724370 4.831495 7.628986 22 C 7.158561 9.412195 4.867721 3.508887 8.229709 23 C 7.090989 9.290973 5.075291 2.592341 8.059483 24 C 6.293083 8.437315 4.238785 3.509740 7.255586 25 C 5.477080 7.647977 2.858151 4.832671 6.575255 26 C 3.964598 4.233875 4.395561 11.256476 4.548136 27 C 4.295358 4.257519 5.159175 11.407788 4.599883 28 C 5.361601 4.785066 6.514159 12.717360 5.413807 29 C 6.062396 5.263834 7.187357 13.814390 6.108344 30 C 5.833156 5.240342 6.663799 13.698333 6.068700 31 C 4.854152 4.745715 5.331748 12.485019 5.339382 32 H 2.100447 2.150474 6.321499 9.521501 1.081604 33 H 3.231117 2.150031 6.100517 12.171407 3.146382 34 H 3.231084 4.974747 1.877826 8.086150 4.341696 35 H 5.084067 6.088948 3.317827 10.925483 6.120039 36 H 6.847963 8.886502 3.348829 7.721692 8.157830 37 H 6.807997 9.029142 4.065818 5.637415 8.021869 38 H 7.978812 10.218859 5.828284 3.489238 9.021166 39 H 6.566653 8.585475 4.881127 3.491244 7.400216 40 H 5.096596 7.144433 2.510955 5.648938 6.162005 41 H 4.079348 4.321758 4.904912 10.593081 4.390228 42 H 7.000152 5.970310 8.263760 14.812614 6.916933 43 H 6.638040 5.933166 7.425974 14.616242 6.853819 44 H 3.261433 3.969505 4.054152 10.892015 4.124919 45 H 2.523498 4.200100 2.743277 9.134701 3.759596 46 H 5.587957 6.846467 2.960314 9.582374 6.570371 47 H 6.615424 7.835769 3.473627 10.542389 7.682449 48 H 6.030463 6.810514 4.158386 11.272837 6.881272 11 12 13 14 15 11 C 0.000000 12 C 2.516261 0.000000 13 C 3.322329 1.554271 0.000000 14 C 4.742304 2.545382 1.562944 0.000000 15 C 5.809988 3.913926 2.553332 1.532989 0.000000 16 C 5.412311 2.952897 2.505851 1.501839 2.481117 17 C 7.160576 4.732121 4.781810 3.914736 4.692333 18 C 6.613929 4.330564 4.227254 3.662229 4.346126 19 C 10.268389 8.882169 8.852266 8.889935 9.229550 20 C 7.312351 5.297721 5.226340 4.916488 5.464772 21 C 8.287132 6.321816 6.462895 6.129979 6.764713 22 C 9.156682 7.397771 7.523719 7.324275 7.872978 23 C 9.157501 7.596266 7.556292 7.515291 7.904207 24 C 8.284914 6.770621 6.533815 6.570064 6.832360 25 C 7.320000 5.580406 5.284978 5.210178 5.524709 26 C 3.187381 2.502705 1.520221 2.534736 3.001850 27 C 3.552201 3.558094 2.529177 3.631822 3.688557 28 C 4.182573 4.691002 3.804190 4.784417 4.698663 29 C 4.496918 5.048159 4.346782 5.135732 5.139430 30 C 4.208235 4.366494 3.844374 4.425787 4.667758 31 C 3.559314 3.092208 2.557135 3.118705 3.626214 32 H 3.130730 4.452779 5.157878 6.593405 7.550281 33 H 1.080671 2.848673 3.522490 4.802864 5.820013 34 H 4.350553 2.660069 1.921380 2.476194 3.053750 35 H 4.867978 2.746271 2.170259 1.093125 2.158437 36 H 8.079472 5.685603 5.840675 4.953334 5.698088 37 H 8.528326 6.467009 6.754158 6.299316 7.053271 38 H 9.988728 8.252685 8.483787 8.258409 8.858903 39 H 8.540072 7.240155 6.881358 7.045732 7.166053 40 H 6.785416 5.114490 4.578900 4.582295 4.737142 41 H 3.852720 3.801184 2.722402 3.875232 3.838485 42 H 5.321146 6.093252 5.431090 6.189591 6.110968 43 H 4.874666 5.049288 4.694473 5.099542 5.381279 44 H 2.731135 1.090579 2.193339 2.813762 4.227909 45 H 3.310543 1.091154 2.181830 2.751612 4.186710 46 H 5.982815 4.209785 2.771394 2.166148 1.092356 47 H 6.773217 4.712259 3.507699 2.172657 1.092990 48 H 5.769074 4.233849 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227434 1.371522 0.000000 19 C 7.726759 6.610507 5.693208 0.000000 20 C 3.590430 2.535701 1.466831 4.226481 0.000000 21 C 4.717024 3.032360 2.500800 3.716956 1.403091 22 C 5.971955 4.410327 3.771841 2.451294 2.424070 23 C 6.314642 5.205895 4.264121 1.429097 2.797385 24 C 5.531961 4.942778 3.759973 2.451511 2.424578 25 C 4.148294 3.760364 2.481852 3.717580 1.402858 26 C 3.850555 6.217563 5.716520 10.204967 6.706517 27 C 4.869219 7.215423 6.517951 10.423904 7.311297 28 C 6.129574 8.516500 7.877234 11.756448 8.695980 29 C 6.577048 8.976826 8.524918 12.813368 9.496716 30 C 5.864423 8.200841 7.933892 12.644184 9.045529 31 C 4.513503 6.829050 6.574375 11.408204 7.713347 32 H 6.750059 7.912180 7.014552 8.774483 7.084393 33 H 5.677944 7.566288 7.154228 11.183161 8.003305 34 H 2.417687 4.136970 3.113557 7.022928 3.710326 35 H 2.120965 4.271892 4.332029 9.781653 5.694080 36 H 3.491737 1.081029 2.215282 6.611525 2.942013 37 H 4.824547 2.747027 2.727878 4.584580 2.163028 38 H 6.862702 5.078096 4.648515 2.672579 3.409082 39 H 6.175028 5.882366 4.631275 2.673417 3.409659 40 H 3.766222 4.026592 2.681058 4.593854 2.152746 41 H 4.889908 7.112160 6.239026 9.652592 6.843391 42 H 7.644920 10.048372 9.604959 13.828773 10.569450 43 H 6.509402 8.763867 8.638429 13.543825 9.826007 44 H 3.362199 5.082814 4.954860 9.800180 6.064198 45 H 2.556707 3.870157 3.483923 8.044569 4.413742 46 H 2.756317 4.798895 4.170234 8.520052 5.051941 47 H 2.703360 4.533265 4.421751 9.433931 5.597703 48 H 3.435155 5.727170 5.397663 10.191045 6.503887 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969159 9.001226 8.951527 7.851796 6.651545 27 C 8.629610 9.523788 9.272721 8.061632 6.992780 28 C 10.015915 10.908223 10.631953 9.400213 8.358317 29 C 10.781497 11.774919 11.625489 10.447675 9.322449 30 C 10.267564 11.364210 11.378700 10.293589 9.075430 31 C 8.911696 10.034874 10.111950 9.078045 7.825065 32 H 7.842215 8.271995 7.994996 7.245919 6.760531 33 H 9.008512 9.964320 10.021271 9.128845 8.081725 34 H 5.033286 5.923301 5.770251 4.663003 3.473476 35 H 6.797726 8.063972 8.383913 7.524645 6.151375 36 H 2.939968 4.261395 5.278709 5.289922 4.290128 37 H 1.085477 2.135634 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177843 8.955719 8.572891 7.310700 6.345522 42 H 11.860140 12.841149 12.662312 11.464743 10.363009 43 H 11.002521 12.152034 12.249444 11.209509 9.957821 44 H 7.009885 8.164863 8.485275 7.726485 6.497958 45 H 5.332728 6.430700 6.739305 6.041306 4.860150 46 H 6.416352 7.395327 7.257593 6.091063 4.863704 47 H 6.811917 7.961154 8.093212 7.110843 5.799082 48 H 7.819024 8.911515 8.890402 7.765948 6.489653 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444984 2.789238 2.385569 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397609 1.386460 32 H 5.515611 5.422725 6.202863 6.990195 7.063005 33 H 3.023727 3.494070 3.862118 3.852077 3.419332 34 H 3.192816 3.612047 4.998759 5.878700 5.632392 35 H 2.761174 4.047403 5.008479 5.061351 4.101099 36 H 7.271922 8.291045 9.587810 10.018605 9.198272 37 H 8.272871 9.075271 10.448504 11.099883 10.461014 38 H 9.976838 10.542792 11.928153 12.766052 12.311033 39 H 8.078086 8.101640 9.384520 10.524593 10.513270 40 H 5.842139 6.070896 7.414422 8.425285 8.267160 41 H 2.147055 1.082977 2.149561 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165481 43 H 3.413150 3.873638 3.383782 2.165571 1.084923 44 H 2.736708 3.973925 4.903737 4.955810 4.027124 45 H 3.453105 4.465720 5.684372 6.108046 5.412635 46 H 3.330240 3.685946 4.787255 5.492681 5.259205 47 H 4.009709 4.749331 5.680506 6.003717 5.435131 48 H 2.665278 3.207399 3.967516 4.284901 3.887959 31 32 33 34 35 31 C 0.000000 32 H 6.375230 0.000000 33 H 2.970124 4.162347 0.000000 34 H 4.428717 4.969348 4.922922 0.000000 35 H 2.821325 7.100269 4.720831 3.481761 0.000000 36 H 7.828071 8.716054 8.491623 5.176631 5.218848 37 H 9.081437 8.303474 9.184982 5.562283 6.814883 38 H 10.966998 9.020402 10.801537 6.945616 8.936790 39 H 9.376390 7.298985 9.407815 4.962545 8.061059 40 H 7.074963 6.414969 7.504476 2.704997 5.604112 41 H 3.371173 5.063799 4.074896 3.175280 4.530891 42 H 3.392059 7.749115 4.614298 6.934010 6.070664 43 H 2.137670 7.868362 3.948381 6.553169 4.571864 44 H 2.794455 5.162731 2.689597 3.640504 2.568626 45 H 4.095213 4.609900 3.795323 2.551379 3.053843 46 H 4.260972 7.304635 6.152199 2.619822 3.063714 47 H 4.434542 8.526435 6.747273 3.867971 2.518159 48 H 3.081182 7.766462 5.620231 3.720720 2.482529 36 37 38 39 40 36 H 0.000000 37 H 2.324914 0.000000 38 H 4.727206 2.463012 0.000000 39 H 6.303777 4.963535 4.307103 0.000000 40 H 4.756840 4.301846 4.962571 2.478177 0.000000 41 H 8.187376 8.734864 9.995749 7.248822 5.381689 42 H 11.086742 12.184416 13.836731 11.499521 9.446267 43 H 9.712742 11.112660 13.068080 11.481063 9.189769 44 H 5.969012 7.012603 8.966102 8.252733 6.073853 45 H 4.769180 5.426227 7.243012 6.626361 4.572871 46 H 5.815101 6.862363 8.426547 6.310660 3.969482 47 H 5.433220 7.012650 8.901394 7.516304 5.117806 48 H 6.732359 8.112306 9.908607 8.019889 5.635979 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523747 0.000000 44 H 4.461827 5.952283 4.506313 0.000000 45 H 4.540448 7.163630 6.065945 1.773424 0.000000 46 H 3.524172 6.456834 6.094362 4.759448 4.398747 47 H 4.917283 6.927224 6.016204 4.914891 4.843463 48 H 3.562534 5.190025 4.588573 4.421629 4.744385 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737829 0.0661680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9589924451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9045950429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000059 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2214. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3592 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2214. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3304 1962. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 4 cycles NFock= 4 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 -0.000000222 -0.000003091 -0.000002120 2 9 -0.000000442 -0.000001513 -0.000000956 3 9 0.000002292 0.000002859 0.000001278 4 8 0.000000581 0.000000858 0.000000092 5 7 -0.000002058 0.000001039 0.000000847 6 7 -0.000002300 0.000001686 0.000001414 7 7 -0.000002846 0.000002878 0.000002277 8 7 -0.000000036 -0.000000693 -0.000000758 9 7 -0.000000077 0.000001851 0.000001025 10 6 -0.000002620 0.000001672 0.000002036 11 6 -0.000002471 0.000000641 0.000001456 12 6 -0.000001551 -0.000000817 0.000000023 13 6 0.000000236 0.000000241 -0.000000257 14 6 0.000000708 -0.000001504 -0.000000716 15 6 0.000002460 -0.000000935 -0.000001036 16 6 0.000000745 -0.000001735 -0.000001154 17 6 -0.000000537 -0.000002602 -0.000001733 18 6 0.000000298 -0.000001593 -0.000001132 19 6 0.000000330 0.000000982 0.000001009 20 6 0.000000067 -0.000000856 -0.000000327 21 6 -0.000000781 -0.000001188 -0.000000902 22 6 -0.000000486 -0.000000653 -0.000000273 23 6 -0.000000356 0.000000723 0.000000334 24 6 0.000000686 0.000000979 0.000000339 25 6 0.000000711 0.000000270 0.000000116 26 6 0.000000509 0.000000211 0.000000216 27 6 0.000001348 0.000001458 0.000000504 28 6 0.000001228 0.000001816 0.000001151 29 6 0.000001338 0.000001050 0.000000334 30 6 0.000000694 -0.000000075 -0.000000318 31 6 0.000000092 -0.000000442 -0.000000074 32 1 -0.000002957 0.000003155 0.000002649 33 1 -0.000002304 0.000000823 0.000001013 34 1 0.000000530 0.000000345 0.000000448 35 1 0.000000345 -0.000001930 -0.000001348 36 1 -0.000000693 -0.000003363 -0.000001868 37 1 -0.000001396 -0.000002030 -0.000001040 38 1 -0.000001308 -0.000000910 -0.000000293 39 1 0.000001335 0.000001791 0.000000925 40 1 0.000001282 0.000000625 0.000000153 41 1 0.000001483 0.000001987 0.000000927 42 1 0.000001411 0.000001389 0.000000640 43 1 0.000000185 -0.000000634 -0.000000493 44 1 -0.000001838 -0.000000958 -0.000000378 45 1 -0.000001701 -0.000000567 -0.000000040 46 1 0.000002681 -0.000000373 -0.000000897 47 1 0.000002743 -0.000001970 -0.000001904 48 1 0.000002665 -0.000000896 -0.000001190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003363 RMS 0.000001396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000107 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 17 55 DE= -4.23D-11 DEPred=-3.96D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00242 0.00316 0.00347 0.00476 0.00709 Eigenvalues --- 0.00868 0.01000 0.01457 0.01561 0.01652 Eigenvalues --- 0.01808 0.01898 0.02043 0.02064 0.02124 Eigenvalues --- 0.02137 0.02155 0.02171 0.02179 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02225 0.02231 Eigenvalues --- 0.02240 0.02242 0.02262 0.02285 0.02436 Eigenvalues --- 0.02482 0.02553 0.03168 0.03346 0.04590 Eigenvalues --- 0.04799 0.04882 0.05163 0.05494 0.05546 Eigenvalues --- 0.05640 0.06025 0.06415 0.06697 0.06931 Eigenvalues --- 0.07535 0.08452 0.08477 0.09415 0.12474 Eigenvalues --- 0.14927 0.15684 0.15734 0.15910 0.15994 Eigenvalues --- 0.15998 0.16002 0.16003 0.16004 0.16013 Eigenvalues --- 0.16018 0.16070 0.16158 0.16788 0.18513 Eigenvalues --- 0.19271 0.20195 0.20855 0.22028 0.22155 Eigenvalues --- 0.22635 0.22959 0.23401 0.23616 0.23943 Eigenvalues --- 0.24288 0.24725 0.24934 0.24989 0.25011 Eigenvalues --- 0.25166 0.25442 0.25795 0.25862 0.26770 Eigenvalues --- 0.28068 0.29380 0.30158 0.30284 0.30458 Eigenvalues --- 0.31669 0.33319 0.34413 0.34486 0.34538 Eigenvalues --- 0.34641 0.34710 0.34917 0.34975 0.35300 Eigenvalues --- 0.35360 0.35387 0.35426 0.35440 0.35458 Eigenvalues --- 0.35725 0.35935 0.35943 0.36520 0.37032 Eigenvalues --- 0.40562 0.41302 0.41969 0.42068 0.42321 Eigenvalues --- 0.43007 0.43770 0.45366 0.46144 0.46423 Eigenvalues --- 0.46564 0.46919 0.46961 0.47101 0.47393 Eigenvalues --- 0.47798 0.47906 0.49019 0.50293 0.52367 Eigenvalues --- 0.52677 0.53853 0.54201 0.55792 0.59357 Eigenvalues --- 0.64191 0.67595 1.26423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.81579736D-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= 2.42145472D-03 Quartic linear search produced a step of -0.24679. Iteration 1 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 -0.00000 0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 0.00000 3.24119 R3 2.56245 -0.00000 -0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 -0.00000 0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 -0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 -0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 -0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 -0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 -0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 -0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 -0.00000 -0.00000 0.00000 -0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 -0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 -0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 -0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 -0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 -0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 -0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 0.00000 2.64948 R40 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 -0.00000 0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 -0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 -0.00000 -0.00000 -0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.907442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981731 6.703367 2 9 0 -2.019124 10.795489 2.824709 3 9 0 2.458095 9.483307 0.049513 4 8 0 1.048856 8.394396 4.501521 5 7 0 1.084616 11.154924 5.098722 6 7 0 2.103594 10.869117 5.935417 7 7 0 2.711671 12.476418 4.463109 8 7 0 -0.528920 7.361620 6.475424 9 7 0 3.815439 4.270370 11.915544 10 6 0 3.051757 11.688480 5.515771 11 6 0 1.465402 12.105455 4.226599 12 6 0 -0.144988 10.402898 5.142847 13 6 0 -0.085089 9.167215 4.201968 14 6 0 -1.387791 8.320208 4.370316 15 6 0 -1.375323 7.097890 3.445201 16 6 0 -1.519084 7.872608 5.797878 17 6 0 -2.201535 7.295847 8.059985 18 6 0 -0.887851 7.036263 7.763466 19 6 0 3.017124 4.742031 11.213145 20 6 0 0.112479 6.452953 8.663846 21 6 0 -0.089577 6.420046 10.051922 22 6 0 0.857709 5.856811 10.892155 23 6 0 2.035658 5.320769 10.350529 24 6 0 2.253417 5.355822 8.965942 25 6 0 1.296635 5.918331 8.134730 26 6 0 0.059694 9.645613 2.766264 27 6 0 1.200290 9.326760 2.029623 28 6 0 1.345763 9.805278 0.735356 29 6 0 0.387835 10.604190 0.126926 30 6 0 -0.755482 10.928777 0.851343 31 6 0 -0.898599 10.448957 2.144232 32 1 0 4.022044 11.722447 5.992484 33 1 0 0.811026 12.491621 3.458148 34 1 0 0.855567 7.946885 5.349863 35 1 0 -2.243423 8.954081 4.123292 36 1 0 -2.739602 7.103074 8.977561 37 1 0 -0.985891 6.854347 10.483504 38 1 0 0.697879 5.836616 11.965251 39 1 0 3.166231 4.940439 8.551274 40 1 0 1.456582 5.940896 7.062129 41 1 0 1.970589 8.710527 2.476541 42 1 0 0.536242 10.961481 -0.886381 43 1 0 -1.537085 11.549963 0.426746 44 1 0 -0.973292 11.057955 4.870494 45 1 0 -0.280342 10.077087 6.175389 46 1 0 -0.495821 6.482839 3.648747 47 1 0 -2.271338 6.491213 3.599237 48 1 0 -1.345546 7.410967 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733499 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412415 3.864393 5.493201 2.824614 0.000000 6 N 5.910251 5.165146 6.057228 3.048405 1.349096 7 N 7.602418 5.281127 5.338806 4.407872 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346028 9 N 9.345300 12.619929 13.031493 8.923526 10.065960 10 C 7.191934 5.809740 5.924120 3.986390 2.080445 11 C 6.560659 3.977843 5.030820 3.744470 1.345030 12 C 4.052738 3.006706 5.793423 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441305 3.831317 15 C 3.744719 3.804173 5.649425 2.945061 5.024436 16 C 1.735699 4.199168 7.173284 2.923546 4.247549 17 C 1.715162 6.299911 9.521806 4.943128 5.870293 18 C 2.541923 6.308952 8.757194 4.029348 5.287235 19 C 8.184717 11.505390 12.141618 7.890484 9.068955 20 C 3.980243 7.582669 9.428239 4.687318 5.980275 21 C 4.700861 8.666041 10.766726 6.000086 6.952121 22 C 6.075453 9.886880 11.544505 6.878668 7.854002 23 C 6.760072 10.151443 11.118279 6.680708 7.907169 24 C 6.290424 9.249828 9.827549 5.533078 7.067607 25 C 4.973111 7.935821 8.912283 4.403692 6.056749 26 C 5.254106 2.376366 3.627589 2.356927 2.961224 27 C 6.423439 3.626838 2.351045 2.646227 3.574204 28 C 7.602109 4.082693 1.345856 4.032708 4.574790 29 C 7.847049 3.620509 2.355492 4.945424 5.050502 30 C 6.924631 2.347068 3.613778 4.796095 4.634364 31 C 5.592082 1.355991 4.072803 3.683832 3.627747 32 H 7.984306 6.884023 6.540535 4.705183 3.122399 33 H 6.735195 3.359741 4.835451 4.234672 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.225996 35 H 2.858041 2.264379 6.243399 3.360864 4.107435 36 H 2.451461 7.211839 10.601491 6.004571 6.788780 37 H 4.427230 8.675098 11.297816 6.503543 7.195682 38 H 6.777357 10.748118 12.584972 7.897638 8.693859 39 H 7.115859 9.693455 9.665353 5.728315 7.407635 40 H 4.910994 7.321431 7.920132 3.569681 5.583853 41 H 6.562218 4.515097 2.593321 2.247237 3.692676 42 H 8.885879 4.508840 2.598926 5.990174 6.013285 43 H 7.365884 2.559652 4.513849 5.766150 5.371847 44 H 4.112580 2.312551 6.123380 3.364487 2.072794 45 H 3.470339 3.842724 6.736318 2.720304 2.045497 46 H 4.222265 4.647413 5.539216 2.601404 5.140875 47 H 3.518832 4.380673 6.627270 3.931909 5.938104 48 H 4.645728 3.477142 4.927385 3.335234 5.216812 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418628 6.380595 0.000000 9 N 9.068395 11.139853 7.617362 0.000000 10 C 1.321541 1.358160 5.697710 9.826936 0.000000 11 C 2.203607 1.321642 5.615915 11.226358 2.086229 12 C 2.429331 3.594723 3.342534 9.958028 3.465685 13 C 3.269809 4.340609 2.936965 9.934409 4.233516 14 C 4.597418 5.838518 2.467393 10.020243 5.689192 15 C 5.703174 6.831415 3.157245 10.328871 6.705208 16 C 4.703380 6.393432 1.304070 8.880264 5.960961 17 C 5.984662 7.994712 2.304951 7.760337 7.305157 18 C 5.194350 7.310554 1.376133 6.856447 6.497366 19 C 8.138189 10.270200 6.471683 1.163244 8.984121 20 C 5.559799 7.790001 2.454844 5.389725 6.779416 21 C 6.445916 8.704106 3.724369 4.831495 7.628961 22 C 7.158539 9.412173 4.867721 3.508887 8.229685 23 C 7.090980 9.290965 5.075291 2.592341 8.059473 24 C 6.293087 8.437321 4.238786 3.509740 7.255590 25 C 5.477083 7.647982 2.858152 4.832671 6.575259 26 C 3.964596 4.233878 4.395561 11.256474 4.548135 27 C 4.295353 4.257520 5.159175 11.407784 4.599878 28 C 5.361595 4.785064 6.514159 12.717355 5.413800 29 C 6.062391 5.263833 7.187358 13.814386 6.108339 30 C 5.833154 5.240344 6.663799 13.698331 6.068699 31 C 4.854152 4.745719 5.331748 12.485017 5.339382 32 H 2.100447 2.150474 6.321496 9.521490 1.081604 33 H 3.231117 2.150031 6.100517 12.171402 3.146382 34 H 3.231081 4.974749 1.877825 8.086147 4.341695 35 H 5.084065 6.088949 3.317827 10.925482 6.120038 36 H 6.847939 8.886478 3.348829 7.721691 8.157805 37 H 6.807965 9.029109 4.065816 5.637415 8.021834 38 H 7.978784 10.218829 5.828283 3.489238 9.021134 39 H 6.566667 8.585493 4.881129 3.491243 7.400233 40 H 5.096614 7.144453 2.510957 5.648938 6.162024 41 H 4.079341 4.321758 4.904912 10.593076 4.390221 42 H 7.000147 5.970308 8.263760 14.812610 6.916928 43 H 6.638039 5.933168 7.425975 14.616240 6.853819 44 H 3.261434 3.969503 4.054153 10.892015 4.124919 45 H 2.523500 4.200100 2.743277 9.134701 3.759597 46 H 5.587957 6.846473 2.960313 9.582376 6.570372 47 H 6.615422 7.835773 3.473626 10.542389 7.682449 48 H 6.030464 6.810522 4.158385 11.272838 6.881275 11 12 13 14 15 11 C 0.000000 12 C 2.516261 0.000000 13 C 3.322331 1.554270 0.000000 14 C 4.742306 2.545381 1.562945 0.000000 15 C 5.809992 3.913925 2.553332 1.532988 0.000000 16 C 5.412307 2.952893 2.505850 1.501838 2.481118 17 C 7.160559 4.732108 4.781805 3.914735 4.692338 18 C 6.613919 4.330556 4.227251 3.662229 4.346128 19 C 10.268382 8.882166 8.852264 8.889934 9.229550 20 C 7.312342 5.297715 5.226338 4.916487 5.464773 21 C 8.287112 6.321803 6.462888 6.129977 6.764715 22 C 9.156663 7.397760 7.523712 7.324273 7.872980 23 C 9.157493 7.596263 7.556290 7.515290 7.904208 24 C 8.284919 6.770626 6.533818 6.570065 6.832359 25 C 7.320005 5.580411 5.284981 5.210179 5.524707 26 C 3.187384 2.502703 1.520221 2.534738 3.001854 27 C 3.552201 3.558091 2.529177 3.631825 3.688565 28 C 4.182572 4.690998 3.804189 4.784421 4.698672 29 C 4.496917 5.048156 4.346782 5.135735 5.139438 30 C 4.208236 4.366493 3.844374 4.425790 4.667762 31 C 3.559317 3.092207 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157877 6.593404 7.550281 33 H 1.080671 2.848673 3.522494 4.802867 5.820019 34 H 4.350555 2.660069 1.921380 2.476194 3.053751 35 H 4.867979 2.746269 2.170259 1.093125 2.158437 36 H 8.079451 5.685587 5.840669 4.953334 5.698095 37 H 8.528296 6.466989 6.754147 6.299313 7.053274 38 H 9.988702 8.252669 8.483778 8.258407 8.858906 39 H 8.540087 7.240166 6.881365 7.045734 7.166050 40 H 6.785433 5.114503 4.578909 4.582297 4.737139 41 H 3.852720 3.801181 2.722402 3.875235 3.838493 42 H 5.321145 6.093249 5.431090 6.189595 6.110976 43 H 4.874668 5.049288 4.694473 5.099544 5.381282 44 H 2.731132 1.090579 2.193338 2.813761 4.227908 45 H 3.310542 1.091154 2.181830 2.751610 4.186708 46 H 5.982819 4.209785 2.771395 2.166148 1.092356 47 H 6.773221 4.712258 3.507700 2.172657 1.092990 48 H 5.769080 4.233849 2.815376 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227434 1.371522 0.000000 19 C 7.726759 6.610507 5.693208 0.000000 20 C 3.590430 2.535701 1.466831 4.226481 0.000000 21 C 4.717023 3.032360 2.500799 3.716956 1.403091 22 C 5.971954 4.410327 3.771841 2.451294 2.424070 23 C 6.314642 5.205894 4.264120 1.429097 2.797385 24 C 5.531961 4.942778 3.759973 2.451512 2.424577 25 C 4.148294 3.760363 2.481852 3.717580 1.402858 26 C 3.850555 6.217559 5.716518 10.204965 6.706515 27 C 4.869220 7.215420 6.517949 10.423900 7.311294 28 C 6.129575 8.516498 7.877232 11.756443 8.695977 29 C 6.577050 8.976825 8.524917 12.813364 9.496714 30 C 5.864424 8.200839 7.933891 12.644181 9.045527 31 C 4.513503 6.829047 6.574373 11.408202 7.713345 32 H 6.750054 7.912160 7.014539 8.774472 7.084380 33 H 5.677943 7.566273 7.154220 11.183156 8.003297 34 H 2.417685 4.136965 3.113553 7.022926 3.710323 35 H 2.120965 4.271890 4.332028 9.781653 5.694080 36 H 3.491737 1.081029 2.215282 6.611524 2.942012 37 H 4.824546 2.747028 2.727878 4.584581 2.163028 38 H 6.862701 5.078096 4.648515 2.672579 3.409082 39 H 6.175029 5.882366 4.631274 2.673416 3.409659 40 H 3.766223 4.026591 2.681058 4.593854 2.152746 41 H 4.889909 7.112157 6.239023 9.652587 6.843388 42 H 7.644922 10.048371 9.604958 13.828769 10.569448 43 H 6.509403 8.763865 8.638428 13.543823 9.826005 44 H 3.362197 5.082803 4.954855 9.800180 6.064195 45 H 2.556702 3.870139 3.483914 8.044568 4.413736 46 H 2.756319 4.798902 4.170237 8.520053 5.051944 47 H 2.703361 4.533274 4.421755 9.433931 5.597705 48 H 3.435156 5.727175 5.397665 10.191046 6.503888 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793124 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969151 9.001220 8.951525 7.851798 6.651548 27 C 8.629602 9.523780 9.272718 8.061634 6.992783 28 C 10.015906 10.908214 10.631948 9.400214 8.358319 29 C 10.781489 11.774911 11.625486 10.447677 9.322452 30 C 10.267557 11.364204 11.378698 10.293591 9.075433 31 C 8.911689 10.034868 10.111949 9.078048 7.825069 32 H 7.842188 8.271969 7.994984 7.245923 6.760535 33 H 9.008493 9.964303 10.021266 9.128850 8.081731 34 H 5.033278 5.923294 5.770248 4.663005 3.473479 35 H 6.797723 8.063970 8.383912 7.524646 6.151376 36 H 2.939968 4.261394 5.278708 5.289920 4.290126 37 H 1.085477 2.135634 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177835 8.955711 8.572887 7.310702 6.345524 42 H 11.860133 12.841141 12.662308 11.464745 10.363012 43 H 11.002515 12.152029 12.249442 11.209512 9.957824 44 H 7.009875 8.164855 8.485274 7.726491 6.497964 45 H 5.332714 6.430689 6.739303 6.041312 4.860157 46 H 6.416356 7.395331 7.257595 6.091062 4.863703 47 H 6.811922 7.961159 8.093213 7.110839 5.799079 48 H 7.819025 8.911517 8.890403 7.765947 6.489653 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515610 5.422719 6.202855 6.990189 7.063003 33 H 3.023733 3.494075 3.862122 3.852081 3.419336 34 H 3.192816 3.612047 4.998759 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101103 36 H 7.271917 8.291042 9.587808 10.018604 9.198270 37 H 8.272860 9.075259 10.448492 11.099872 10.461004 38 H 9.976828 10.542781 11.928142 12.766042 12.311024 39 H 8.078092 8.101646 9.384526 10.524599 10.513276 40 H 5.842148 6.070905 7.414431 8.425294 8.267167 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973920 4.903731 4.955805 4.027121 45 H 3.453105 4.465719 5.684370 6.108044 5.412634 46 H 3.330243 3.685952 4.787262 5.492687 5.259207 47 H 4.009713 4.749339 5.680516 6.003726 5.435137 48 H 2.665283 3.207409 3.967528 4.284911 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375230 0.000000 33 H 2.970129 4.162347 0.000000 34 H 4.428717 4.969347 4.922926 0.000000 35 H 2.821327 7.100268 4.720833 3.481761 0.000000 36 H 7.828066 8.716028 8.491603 5.176625 5.218846 37 H 9.081427 8.303437 9.184955 5.562273 6.814879 38 H 10.966989 9.020367 10.801513 6.945607 8.936787 39 H 9.376396 7.299003 9.407830 4.962552 8.061061 40 H 7.074971 6.414988 7.504494 2.705008 5.604114 41 H 3.371173 5.063791 4.074900 3.175280 4.530895 42 H 3.392059 7.749108 4.614301 6.934010 6.070668 43 H 2.137670 7.868362 3.948385 6.553170 4.571867 44 H 2.794452 5.162731 2.689592 3.640505 2.568624 45 H 4.095212 4.609902 3.795321 2.551381 3.053839 46 H 4.260973 7.304636 6.152206 2.619824 3.063715 47 H 4.434545 8.526435 6.747279 3.867972 2.518160 48 H 3.081185 7.766465 5.620241 3.720722 2.482529 36 37 38 39 40 36 H 0.000000 37 H 2.324915 0.000000 38 H 4.727206 2.463012 0.000000 39 H 6.303774 4.963535 4.307103 0.000000 40 H 4.756837 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734852 9.995738 7.248828 5.381699 42 H 11.086741 12.184405 13.836720 11.499527 9.446276 43 H 9.712740 11.112651 13.068072 11.481069 9.189776 44 H 5.968999 7.012586 8.966090 8.252744 6.073866 45 H 4.769159 5.426205 7.242997 6.626375 4.572887 46 H 5.815110 6.862368 8.426551 6.310657 3.969478 47 H 5.433232 7.012658 8.901400 7.516298 5.117798 48 H 6.732365 8.112308 9.908609 8.019888 5.635977 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952277 4.506310 0.000000 45 H 4.540446 7.163628 6.065944 1.773424 0.000000 46 H 3.524180 6.456840 6.094364 4.759447 4.398747 47 H 4.917291 6.927234 6.016210 4.914891 4.843461 48 H 3.562545 5.190036 4.588577 4.421627 4.744384 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595147415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051173319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000012 0.000003 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2652 39. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2385 2212. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000220 -0.000003051 -0.000001960 2 9 -0.000000387 -0.000001527 -0.000000949 3 9 0.000002259 0.000002845 0.000001325 4 8 0.000000593 0.000000773 0.000000328 5 7 -0.000001889 0.000000610 0.000000883 6 7 -0.000002339 0.000001470 0.000001367 7 7 -0.000002734 0.000002293 0.000002037 8 7 0.000000448 -0.000000852 -0.000000657 9 7 0.000000007 0.000001776 0.000001105 10 6 -0.000002766 0.000002216 0.000002186 11 6 -0.000002588 0.000001241 0.000001461 12 6 -0.000001464 -0.000000307 0.000000144 13 6 0.000000236 -0.000000088 -0.000000081 14 6 0.000000716 -0.000001321 -0.000001005 15 6 0.000002385 -0.000000978 -0.000001197 16 6 0.000000413 -0.000001667 -0.000001141 17 6 -0.000000577 -0.000002767 -0.000001664 18 6 0.000000087 -0.000001416 -0.000001074 19 6 0.000000047 0.000001190 0.000000764 20 6 -0.000000029 -0.000000866 -0.000000456 21 6 -0.000000753 -0.000001086 -0.000000613 22 6 -0.000000699 -0.000000651 -0.000000223 23 6 0.000000002 0.000000530 0.000000366 24 6 0.000000782 0.000000996 0.000000482 25 6 0.000000722 0.000000158 -0.000000023 26 6 0.000000494 0.000000245 0.000000017 27 6 0.000001243 0.000001420 0.000000690 28 6 0.000001559 0.000001737 0.000000889 29 6 0.000001159 0.000001117 0.000000369 30 6 0.000000483 -0.000000052 -0.000000068 31 6 0.000000121 -0.000000445 -0.000000288 32 1 -0.000003033 0.000003076 0.000002657 33 1 -0.000002277 0.000000803 0.000000996 34 1 0.000000555 0.000000461 0.000000172 35 1 0.000000357 -0.000001998 -0.000001376 36 1 -0.000000735 -0.000003360 -0.000001982 37 1 -0.000001355 -0.000002087 -0.000001059 38 1 -0.000001338 -0.000000926 -0.000000299 39 1 0.000001347 0.000001830 0.000000897 40 1 0.000001321 0.000000682 0.000000135 41 1 0.000001503 0.000001975 0.000000944 42 1 0.000001458 0.000001393 0.000000561 43 1 0.000000215 -0.000000645 -0.000000472 44 1 -0.000001851 -0.000001041 -0.000000269 45 1 -0.000001726 -0.000000585 -0.000000050 46 1 0.000002773 -0.000000381 -0.000000837 47 1 0.000002790 -0.000001875 -0.000001867 48 1 0.000002684 -0.000000868 -0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003360 RMS 0.000001388 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 0.000000032 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= -1.55D-11 DEPred=-1.91D-11 R= 8.11D-01 Trust test= 8.11D-01 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00256 0.00309 0.00315 0.00442 0.00758 Eigenvalues --- 0.00867 0.00991 0.01467 0.01555 0.01651 Eigenvalues --- 0.01808 0.01899 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02154 0.02171 0.02178 0.02193 Eigenvalues --- 0.02196 0.02205 0.02217 0.02225 0.02231 Eigenvalues --- 0.02238 0.02242 0.02258 0.02285 0.02438 Eigenvalues --- 0.02483 0.02561 0.03161 0.03350 0.04594 Eigenvalues --- 0.04795 0.04866 0.05161 0.05489 0.05543 Eigenvalues --- 0.05640 0.06023 0.06410 0.06687 0.06940 Eigenvalues --- 0.07601 0.08459 0.08460 0.09412 0.12467 Eigenvalues --- 0.14936 0.15688 0.15762 0.15926 0.15992 Eigenvalues --- 0.15997 0.16001 0.16003 0.16004 0.16013 Eigenvalues --- 0.16016 0.16058 0.16173 0.16800 0.18507 Eigenvalues --- 0.19290 0.20181 0.20686 0.22026 0.22189 Eigenvalues --- 0.22642 0.22962 0.23406 0.23617 0.23918 Eigenvalues --- 0.24326 0.24726 0.24937 0.24988 0.25011 Eigenvalues --- 0.25170 0.25480 0.25769 0.25849 0.26840 Eigenvalues --- 0.27934 0.29383 0.30145 0.30287 0.30479 Eigenvalues --- 0.31598 0.33315 0.34407 0.34486 0.34537 Eigenvalues --- 0.34640 0.34703 0.34921 0.34977 0.35300 Eigenvalues --- 0.35360 0.35388 0.35428 0.35441 0.35456 Eigenvalues --- 0.35724 0.35934 0.35943 0.36520 0.37039 Eigenvalues --- 0.40250 0.41244 0.41959 0.42161 0.42311 Eigenvalues --- 0.43066 0.43669 0.45368 0.46229 0.46532 Eigenvalues --- 0.46656 0.46964 0.46978 0.47115 0.47401 Eigenvalues --- 0.47790 0.47915 0.49058 0.50217 0.52454 Eigenvalues --- 0.52665 0.53852 0.54229 0.55838 0.59398 Eigenvalues --- 0.64248 0.67615 1.26324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.73385669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56217814D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 -0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 -0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 -0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 -0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-1.672276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981721 6.703363 2 9 0 -2.019126 10.795481 2.824706 3 9 0 2.458110 9.483325 0.049525 4 8 0 1.048857 8.394394 4.501523 5 7 0 1.084609 11.154927 5.098722 6 7 0 2.103596 10.869116 5.935405 7 7 0 2.711650 12.476438 4.463110 8 7 0 -0.528920 7.361617 6.475422 9 7 0 3.815437 4.270366 11.915543 10 6 0 3.051750 11.688490 5.515759 11 6 0 1.465381 12.105471 4.226607 12 6 0 -0.144991 10.402895 5.142850 13 6 0 -0.085088 9.167213 4.201969 14 6 0 -1.387789 8.320203 4.370314 15 6 0 -1.375314 7.097885 3.445199 16 6 0 -1.519084 7.872602 5.797876 17 6 0 -2.201537 7.295838 8.059982 18 6 0 -0.887851 7.036259 7.763464 19 6 0 3.017122 4.742027 11.213143 20 6 0 0.112478 6.452950 8.663844 21 6 0 -0.089555 6.420090 10.051924 22 6 0 0.857730 5.856854 10.892158 23 6 0 2.035656 5.320765 10.350528 24 6 0 2.253393 5.355773 8.965936 25 6 0 1.296612 5.918282 8.134724 26 6 0 0.059697 9.645614 2.766267 27 6 0 1.200298 9.326768 2.029630 28 6 0 1.345774 9.805289 0.735365 29 6 0 0.387845 10.604198 0.126932 30 6 0 -0.755477 10.928778 0.851345 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022042 11.722456 5.992464 33 1 0 0.810995 12.491642 3.458167 34 1 0 0.855568 7.946882 5.349864 35 1 0 -2.243423 8.954074 4.123288 36 1 0 -2.739603 7.103059 8.977558 37 1 0 -0.985850 6.854429 10.483509 38 1 0 0.697918 5.836695 11.965258 39 1 0 3.166190 4.940354 8.551265 40 1 0 1.456542 5.940813 7.062119 41 1 0 1.970598 8.710538 2.476550 42 1 0 0.536253 10.961492 -0.886374 43 1 0 -1.537082 11.549961 0.426746 44 1 0 -0.973298 11.057948 4.870497 45 1 0 -0.280343 10.077083 6.175392 46 1 0 -0.495814 6.482835 3.648750 47 1 0 -2.271331 6.491208 3.599229 48 1 0 -1.345531 7.410963 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623641 4.241398 4.795002 0.000000 5 N 5.412417 3.864392 5.493191 2.824618 0.000000 6 N 5.910260 5.165144 6.057201 3.048400 1.349096 7 N 7.602420 5.281121 5.338796 4.407884 2.190356 8 N 2.553866 5.228754 7.397036 2.729888 4.346031 9 N 9.345299 12.619928 13.031488 8.923524 10.065965 10 C 7.191941 5.809735 5.924092 3.986392 2.080445 11 C 6.560657 3.977838 5.030823 3.744484 1.345030 12 C 4.052738 3.006708 5.793419 2.422943 1.442018 13 C 4.016827 2.878996 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900255 2.441304 3.831318 15 C 3.744721 3.804172 5.649431 2.945057 5.024435 16 C 1.735699 4.199167 7.173287 2.923546 4.247551 17 C 1.715163 6.299911 9.521807 4.943128 5.870296 18 C 2.541923 6.308951 8.757193 4.029346 5.287237 19 C 8.184715 11.505389 12.141614 7.890482 9.068960 20 C 3.980243 7.582668 9.428238 4.687317 5.980278 21 C 4.700863 8.666025 10.766708 6.000069 6.952090 22 C 6.075454 9.886866 11.544488 6.878653 7.853977 23 C 6.760070 10.151442 11.118275 6.680706 7.907174 24 C 6.290421 9.249841 9.827562 5.533092 7.067644 25 C 4.973108 7.935835 8.912298 4.403710 6.056790 26 C 5.254107 2.376366 3.627590 2.356926 2.961219 27 C 6.423441 3.626838 2.351046 2.646226 3.574196 28 C 7.602112 4.082693 1.345856 4.032707 4.574780 29 C 7.847052 3.620508 2.355493 4.945423 5.050493 30 C 6.924632 2.347068 3.613778 4.796094 4.634358 31 C 5.592082 1.355990 4.072803 3.683831 3.627742 32 H 7.984316 6.884017 6.540498 4.705181 3.122399 33 H 6.735189 3.359736 4.835473 4.234691 2.133798 34 H 4.082474 4.770200 5.746512 0.978423 3.226002 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211841 10.601493 6.004570 6.788784 37 H 4.427233 8.675068 11.297786 6.503513 7.195624 38 H 6.777359 10.748096 12.584946 7.897615 8.693816 39 H 7.115855 9.693477 9.665379 5.728342 7.407695 40 H 4.910988 7.321457 7.920165 3.569723 5.583927 41 H 6.562220 4.515097 2.593322 2.247236 3.692669 42 H 8.885882 4.508840 2.598926 5.990174 6.013275 43 H 7.365885 2.559652 4.513849 5.766149 5.371840 44 H 4.112577 2.312554 6.123379 3.364487 2.072794 45 H 3.470343 3.842729 6.736314 2.720304 2.045497 46 H 4.222263 4.647413 5.539226 2.601401 5.140876 47 H 3.518836 4.380669 6.627275 3.931908 5.938105 48 H 4.645731 3.477141 4.927388 3.335228 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418632 6.380603 0.000000 9 N 9.068404 11.139871 7.617361 0.000000 10 C 1.321541 1.358160 5.697717 9.826954 0.000000 11 C 2.203607 1.321642 5.615920 11.226370 2.086229 12 C 2.429332 3.594723 3.342533 9.958026 3.465685 13 C 3.269803 4.340612 2.936963 9.934406 4.233513 14 C 4.597417 5.838520 2.467392 10.020241 5.689193 15 C 5.703168 6.831417 3.157244 10.328867 6.705204 16 C 4.703384 6.393436 1.304071 8.880263 5.960966 17 C 5.984673 7.994717 2.304952 7.760335 7.305168 18 C 5.194358 7.310561 1.376132 6.856446 6.497375 19 C 8.138198 10.270218 6.471682 1.163244 8.984138 20 C 5.559808 7.790012 2.454844 5.389723 6.779428 21 C 6.445889 8.704077 3.724363 4.831495 7.628934 22 C 7.158517 9.412151 4.867717 3.508887 8.229664 23 C 7.090989 9.290980 5.075290 2.592341 8.059489 24 C 6.293132 8.437376 4.238789 3.509740 7.255646 25 C 5.477133 7.648039 2.858157 4.832670 6.575316 26 C 3.964583 4.233876 4.395560 11.256471 4.548124 27 C 4.295331 4.257516 5.159175 11.407780 4.599859 28 C 5.361571 4.785054 6.514159 12.717350 5.413776 29 C 6.062371 5.263819 7.187358 13.814382 6.108316 30 C 5.833140 5.240331 6.663799 13.698328 6.068681 31 C 4.854142 4.745711 5.331747 12.485015 5.339371 32 H 2.100448 2.150474 6.321505 9.521513 1.081604 33 H 3.231117 2.150031 6.100522 12.171412 3.146382 34 H 3.231081 4.974762 1.877824 8.086145 4.341701 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847953 8.886484 3.348828 7.721687 8.157818 37 H 6.807910 9.029047 4.065806 5.637416 8.021776 38 H 7.978742 10.218783 5.828277 3.489238 9.021090 39 H 6.566738 8.585580 4.881134 3.491242 7.400320 40 H 5.096698 7.144546 2.510967 5.648938 6.162118 41 H 4.079317 4.321757 4.904912 10.593071 4.390202 42 H 7.000126 5.970292 8.263760 14.812606 6.916903 43 H 6.638027 5.933154 7.425974 14.616238 6.853803 44 H 3.261436 3.969499 4.054149 10.892012 4.124919 45 H 2.523504 4.200100 2.743277 9.134698 3.759599 46 H 5.587950 6.846481 2.960309 9.582367 6.570371 47 H 6.615420 7.835775 3.473628 10.542388 7.682448 48 H 6.030453 6.810519 4.158383 11.272830 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322337 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809997 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160559 4.732107 4.781805 3.914735 4.692339 18 C 6.613922 4.330554 4.227249 3.662228 4.346127 19 C 10.268393 8.882165 8.852262 8.889932 9.229546 20 C 7.312347 5.297713 5.226336 4.916487 5.464771 21 C 8.287081 6.321774 6.462870 6.129971 6.764717 22 C 9.156638 7.397735 7.523697 7.324268 7.872982 23 C 9.157503 7.596261 7.556288 7.515289 7.904204 24 C 8.284964 6.770648 6.533831 6.570068 6.832350 25 C 7.320052 5.580438 5.284998 5.210183 5.524698 26 C 3.187388 2.502703 1.520221 2.534739 3.001854 27 C 3.552206 3.558088 2.529177 3.631828 3.688568 28 C 4.182573 4.690995 3.804189 4.784423 4.698676 29 C 4.496914 5.048155 4.346782 5.135737 5.139441 30 C 4.208231 4.366493 3.844374 4.425791 4.667764 31 C 3.559315 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452781 5.157873 6.593404 7.550276 33 H 1.080671 2.848672 3.522505 4.802872 5.820029 34 H 4.350568 2.660070 1.921381 2.476194 3.053748 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079452 5.685588 5.840670 4.953335 5.698096 37 H 8.528235 6.466938 6.754116 6.299301 7.053279 38 H 9.988657 8.252632 8.483755 8.258399 8.858910 39 H 8.540159 7.240205 6.881389 7.045740 7.166039 40 H 6.785515 5.114555 4.578945 4.582306 4.737123 41 H 3.852728 3.801177 2.722401 3.875238 3.838497 42 H 5.321141 6.093247 5.431090 6.189597 6.110980 43 H 4.874661 5.049288 4.694473 5.099544 5.381283 44 H 2.731127 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751613 4.186710 46 H 5.982829 4.209785 2.771396 2.166148 1.092356 47 H 6.773224 4.712259 3.507699 2.172657 1.092990 48 H 5.769083 4.233848 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032365 2.500799 3.716956 1.403091 22 C 5.971951 4.410330 3.771840 2.451294 2.424069 23 C 6.314641 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942773 3.759972 2.451511 2.424577 25 C 4.148297 3.760357 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716516 10.204962 6.706513 27 C 4.869222 7.215421 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877232 11.756439 8.695975 29 C 6.577051 8.976826 8.524916 12.813361 9.496713 30 C 5.864425 8.200840 7.933890 12.644179 9.045525 31 C 4.513503 6.829047 6.574372 11.408200 7.713344 32 H 6.750061 7.912175 7.014552 8.774494 7.084396 33 H 5.677944 7.566269 7.154220 11.183165 8.003300 34 H 2.417685 4.136965 3.113552 7.022923 3.710321 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611520 2.942010 37 H 4.824538 2.747038 2.727877 4.584582 2.163028 38 H 6.862697 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882359 4.631274 2.673416 3.409659 40 H 3.766227 4.026581 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239022 9.652583 6.843386 42 H 7.644923 10.048372 9.604958 13.828766 10.569447 43 H 6.509403 8.763865 8.638427 13.543821 9.826004 44 H 3.362193 5.082799 4.954850 9.800177 6.064190 45 H 2.556704 3.870140 3.483913 8.044565 4.413734 46 H 2.756316 4.798899 4.170233 8.520045 5.051939 47 H 2.703363 4.533278 4.421758 9.433931 5.597708 48 H 3.435156 5.727176 5.397663 10.191039 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969134 9.001204 8.951522 7.851811 6.651563 27 C 8.629584 9.523763 9.272715 8.061647 6.992798 28 C 10.015889 10.908198 10.631945 9.400227 8.358334 29 C 10.781472 11.774895 11.625483 10.447690 9.322467 30 C 10.267540 11.364188 11.378695 10.293603 9.075447 31 C 8.911672 10.034853 10.111946 9.078060 7.825083 32 H 7.842164 8.271951 7.995005 7.245986 6.760598 33 H 9.008462 9.964278 10.021273 9.128892 8.081774 34 H 5.033262 5.923280 5.770246 4.663018 3.473497 35 H 6.797717 8.063965 8.383911 7.524650 6.151381 36 H 2.939977 4.261399 5.278704 5.289910 4.290115 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085122 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177817 8.955694 8.572883 7.310715 6.345540 42 H 11.860115 12.841125 12.662305 11.464757 10.363026 43 H 11.002498 12.152014 12.249440 11.209524 9.957838 44 H 7.009845 8.164830 8.485270 7.726510 6.497987 45 H 5.332683 6.430663 6.739300 6.041334 4.860184 46 H 6.416356 7.395329 7.257587 6.091048 4.863689 47 H 6.811937 7.961171 8.093213 7.110828 5.799066 48 H 7.819025 8.911515 8.890397 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515596 5.422695 6.202824 6.990161 7.062982 33 H 3.023748 3.494095 3.862141 3.852093 3.419342 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271918 8.291043 9.587809 10.018606 9.198272 37 H 8.272829 9.075229 10.448462 11.099841 10.460973 38 H 9.976804 10.542756 11.928116 12.766016 12.311000 39 H 8.078117 8.101672 9.384551 10.524624 10.513299 40 H 5.842180 6.070939 7.414463 8.425324 8.267196 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027122 45 H 3.453104 4.465716 5.684367 6.108043 5.412635 46 H 3.330246 3.685960 4.787271 5.492694 5.259212 47 H 4.009712 4.749342 5.680519 6.003728 5.435136 48 H 2.665281 3.207410 3.967531 4.284914 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375216 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428717 4.969352 4.922941 0.000000 35 H 2.821327 7.100268 4.720831 3.481762 0.000000 36 H 7.828068 8.716046 8.491599 5.176625 5.218849 37 H 9.081396 8.303382 9.184893 5.562246 6.814866 38 H 10.966966 9.020325 10.801468 6.945587 8.936779 39 H 9.376420 7.299099 9.407898 4.962575 8.061069 40 H 7.075000 6.415087 7.504569 2.705051 5.604124 41 H 3.371173 5.063766 4.074923 3.175279 4.530897 42 H 3.392059 7.749077 4.614312 6.934010 6.070670 43 H 2.137670 7.868343 3.948384 6.553170 4.571867 44 H 2.794454 5.162732 2.689584 3.640505 2.568623 45 H 4.095214 4.609906 3.795317 2.551381 3.053845 46 H 4.260976 7.304632 6.152222 2.619820 3.063714 47 H 4.434543 8.526434 6.747284 3.867971 2.518159 48 H 3.081185 7.766452 5.620250 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324942 0.000000 38 H 4.727217 2.463014 0.000000 39 H 6.303761 4.963535 4.307103 0.000000 40 H 4.756821 4.301846 4.962572 2.478179 0.000000 41 H 8.187373 8.734822 9.995712 7.248855 5.381735 42 H 11.086743 12.184375 13.836694 11.499552 9.446306 43 H 9.712742 11.112621 13.068048 11.481092 9.189804 44 H 5.968997 7.012534 8.966051 8.252780 6.073911 45 H 4.769162 5.426150 7.242957 6.626413 4.572940 46 H 5.815106 6.862372 8.426553 6.310639 3.969454 47 H 5.433236 7.012681 8.901419 7.516278 5.117770 48 H 6.732367 8.112310 9.908609 8.019876 5.635964 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952278 4.506312 0.000000 45 H 4.540442 7.163627 6.065945 1.773425 0.000000 46 H 3.524188 6.456848 6.094367 4.759446 4.398747 47 H 4.917295 6.927236 6.016207 4.914888 4.843465 48 H 3.562545 5.190039 4.588578 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594763456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050789203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000035 0.000006 -0.000011 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1833. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3030 2461. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000266 -0.000003060 -0.000002020 2 9 -0.000000615 -0.000001478 -0.000000779 3 9 0.000002126 0.000002876 0.000001431 4 8 0.000000597 0.000000783 0.000000527 5 7 -0.000002059 0.000000640 0.000001048 6 7 -0.000002370 0.000001414 0.000001319 7 7 -0.000002736 0.000002217 0.000002063 8 7 0.000000291 -0.000000868 -0.000000837 9 7 0.000000153 0.000001688 0.000001225 10 6 -0.000002778 0.000002405 0.000002156 11 6 -0.000002397 0.000001204 0.000001294 12 6 -0.000001321 -0.000000298 0.000000136 13 6 0.000000039 -0.000000152 -0.000000123 14 6 0.000000764 -0.000001198 -0.000000952 15 6 0.000002367 -0.000001168 -0.000001269 16 6 0.000000571 -0.000001729 -0.000001124 17 6 -0.000000335 -0.000002729 -0.000001549 18 6 0.000000057 -0.000001489 -0.000001011 19 6 -0.000000299 0.000001390 0.000000506 20 6 -0.000000018 -0.000000801 -0.000000583 21 6 -0.000000729 -0.000001278 -0.000000600 22 6 -0.000000679 -0.000000642 -0.000000231 23 6 0.000000197 0.000000429 0.000000415 24 6 0.000000762 0.000000968 0.000000632 25 6 0.000000703 0.000000350 0.000000050 26 6 0.000000628 0.000000237 0.000000098 27 6 0.000001172 0.000001445 0.000000589 28 6 0.000001531 0.000001814 0.000000722 29 6 0.000001251 0.000000995 0.000000511 30 6 0.000000524 -0.000000026 -0.000000264 31 6 0.000000365 -0.000000480 -0.000000360 32 1 -0.000003058 0.000003055 0.000002680 33 1 -0.000002303 0.000000804 0.000001010 34 1 0.000000592 0.000000501 0.000000103 35 1 0.000000400 -0.000001982 -0.000001360 36 1 -0.000000796 -0.000003304 -0.000001966 37 1 -0.000001409 -0.000002101 -0.000001067 38 1 -0.000001345 -0.000000940 -0.000000354 39 1 0.000001320 0.000001875 0.000000891 40 1 0.000001320 0.000000674 0.000000133 41 1 0.000001512 0.000001974 0.000000949 42 1 0.000001452 0.000001386 0.000000593 43 1 0.000000210 -0.000000635 -0.000000461 44 1 -0.000001824 -0.000001018 -0.000000242 45 1 -0.000001754 -0.000000673 -0.000000089 46 1 0.000002741 -0.000000359 -0.000000868 47 1 0.000002781 -0.000001869 -0.000001840 48 1 0.000002667 -0.000000843 -0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000043 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= 1.14D-11 DEPred=-1.67D-11 R=-6.80D-01 Trust test=-6.80D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -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 0.00281 0.00318 0.00430 0.00785 Eigenvalues --- 0.00861 0.00991 0.01451 0.01561 0.01650 Eigenvalues --- 0.01808 0.01898 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02171 0.02177 0.02193 Eigenvalues --- 0.02196 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02237 0.02242 0.02257 0.02286 0.02440 Eigenvalues --- 0.02482 0.02559 0.03164 0.03349 0.04598 Eigenvalues --- 0.04797 0.04857 0.05157 0.05491 0.05551 Eigenvalues --- 0.05640 0.06024 0.06396 0.06704 0.06940 Eigenvalues --- 0.07650 0.08461 0.08483 0.09416 0.12495 Eigenvalues --- 0.15092 0.15682 0.15736 0.15915 0.15988 Eigenvalues --- 0.15998 0.16001 0.16003 0.16004 0.16013 Eigenvalues --- 0.16015 0.16059 0.16167 0.16830 0.18497 Eigenvalues --- 0.19319 0.20225 0.20704 0.22022 0.22158 Eigenvalues --- 0.22636 0.22963 0.23408 0.23618 0.23925 Eigenvalues --- 0.24307 0.24719 0.24944 0.24986 0.24999 Eigenvalues --- 0.25167 0.25524 0.25787 0.25852 0.26859 Eigenvalues --- 0.27878 0.29401 0.30138 0.30302 0.30470 Eigenvalues --- 0.31577 0.33329 0.34406 0.34487 0.34534 Eigenvalues --- 0.34645 0.34702 0.34919 0.34982 0.35303 Eigenvalues --- 0.35360 0.35389 0.35434 0.35442 0.35456 Eigenvalues --- 0.35726 0.35934 0.35945 0.36526 0.37060 Eigenvalues --- 0.40116 0.41198 0.41998 0.42169 0.42309 Eigenvalues --- 0.43079 0.43784 0.45367 0.46225 0.46494 Eigenvalues --- 0.46669 0.46975 0.47056 0.47127 0.47431 Eigenvalues --- 0.47793 0.47922 0.49125 0.50220 0.52307 Eigenvalues --- 0.52645 0.53860 0.54221 0.55837 0.59398 Eigenvalues --- 0.64371 0.67603 1.26222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.24360889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56198391D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 -0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 -0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 -0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 -0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91084 A25 1.90200 -0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91428 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 -0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 -0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 -0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 -0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 -0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 -0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 -0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 -0.00000 0.00000 0.00000 0.00000 0.09609 D14 -1.55950 -0.00000 0.00000 -0.00001 -0.00001 -1.55951 D15 2.58406 -0.00000 0.00000 -0.00001 -0.00001 2.58405 D16 0.53484 -0.00000 0.00000 -0.00001 -0.00001 0.53483 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66617 D19 -2.71538 -0.00000 0.00000 -0.00001 -0.00001 -2.71539 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D25 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00868 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-8.668914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995852 7.981721 6.703365 2 9 0 -2.019124 10.795490 2.824709 3 9 0 2.458096 9.483306 0.049515 4 8 0 1.048856 8.394398 4.501523 5 7 0 1.084617 11.154926 5.098721 6 7 0 2.103597 10.869118 5.935413 7 7 0 2.711670 12.476422 4.463107 8 7 0 -0.528920 7.361623 6.475425 9 7 0 3.815439 4.270371 11.915544 10 6 0 3.051758 11.688483 5.515766 11 6 0 1.465400 12.105460 4.226599 12 6 0 -0.144988 10.402901 5.142848 13 6 0 -0.085089 9.167217 4.201969 14 6 0 -1.387791 8.320209 4.370317 15 6 0 -1.375321 7.097892 3.445202 16 6 0 -1.519084 7.872608 5.797879 17 6 0 -2.201538 7.295836 8.059982 18 6 0 -0.887852 7.036260 7.763465 19 6 0 3.017124 4.742032 11.213145 20 6 0 0.112478 6.452951 8.663845 21 6 0 -0.089573 6.420053 10.051922 22 6 0 0.857712 5.856819 10.892156 23 6 0 2.035657 5.320769 10.350529 24 6 0 2.253413 5.355814 8.965941 25 6 0 1.296630 5.918321 8.134729 26 6 0 0.059695 9.645614 2.766265 27 6 0 1.200291 9.326761 2.029625 28 6 0 1.345764 9.805277 0.735358 29 6 0 0.387836 10.604189 0.126927 30 6 0 -0.755482 10.928776 0.851343 31 6 0 -0.898599 10.448957 2.144232 32 1 0 4.022047 11.722448 5.992478 33 1 0 0.811022 12.491627 3.458150 34 1 0 0.855567 7.946887 5.349865 35 1 0 -2.243423 8.954082 4.123293 36 1 0 -2.739606 7.103055 8.977557 37 1 0 -0.985884 6.854361 10.483505 38 1 0 0.697885 5.836630 11.965252 39 1 0 3.166225 4.940426 8.551273 40 1 0 1.456575 5.940880 7.062127 41 1 0 1.970590 8.710529 2.476544 42 1 0 0.536242 10.961479 -0.886381 43 1 0 -1.537085 11.549961 0.426745 44 1 0 -0.973291 11.057957 4.870495 45 1 0 -0.280341 10.077090 6.175391 46 1 0 -0.495820 6.482840 3.648750 47 1 0 -2.271338 6.491216 3.599235 48 1 0 -1.345541 7.410969 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890323 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623643 4.241397 4.795003 0.000000 5 N 5.412424 3.864393 5.493200 2.824614 0.000000 6 N 5.910261 5.165146 6.057223 3.048403 1.349096 7 N 7.602427 5.281126 5.338805 4.407873 2.190356 8 N 2.553866 5.228754 7.397034 2.729888 4.346028 9 N 9.345299 12.619928 13.031490 8.923525 10.065961 10 C 7.191943 5.809739 5.924115 3.986389 2.080445 11 C 6.560667 3.977842 5.030822 3.744472 1.345030 12 C 4.052746 3.006706 5.793422 2.422942 1.442018 13 C 4.016830 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441304 3.831317 15 C 3.744716 3.804172 5.649423 2.945060 5.024435 16 C 1.735699 4.199169 7.173284 2.923546 4.247552 17 C 1.715163 6.299915 9.521806 4.943130 5.870303 18 C 2.541923 6.308953 8.757193 4.029348 5.287240 19 C 8.184716 11.505390 12.141615 7.890483 9.068956 20 C 3.980243 7.582670 9.428238 4.687318 5.980279 21 C 4.700862 8.666038 10.766721 6.000082 6.952118 22 C 6.075454 9.886878 11.544501 6.878665 7.854000 23 C 6.760071 10.151443 11.118277 6.680707 7.907172 24 C 6.290423 9.249831 9.827550 5.533080 7.067615 25 C 4.973110 7.935824 8.912284 4.403695 6.056759 26 C 5.254108 2.376366 3.627589 2.356926 2.961222 27 C 6.423441 3.626838 2.351045 2.646226 3.574202 28 C 7.602111 4.082693 1.345856 4.032708 4.574789 29 C 7.847051 3.620509 2.355492 4.945424 5.050500 30 C 6.924633 2.347069 3.613778 4.796095 4.634364 31 C 5.592085 1.355991 4.072802 3.683832 3.627746 32 H 7.984316 6.884022 6.540528 4.705181 3.122399 33 H 6.735203 3.359741 4.835457 4.234676 2.133798 34 H 4.082475 4.770199 5.746512 0.978423 3.225997 35 H 2.858042 2.264379 6.243399 3.360864 4.107436 36 H 2.451462 7.211844 10.601492 6.004572 6.788793 37 H 4.427231 8.675093 11.297809 6.503537 7.195675 38 H 6.777357 10.748114 12.584967 7.897633 8.693854 39 H 7.115858 9.693459 9.665356 5.728320 7.407646 40 H 4.910993 7.321436 7.920136 3.569689 5.583869 41 H 6.562219 4.515097 2.593321 2.247237 3.692674 42 H 8.885881 4.508840 2.598926 5.990174 6.013284 43 H 7.365887 2.559652 4.513849 5.766150 5.371846 44 H 4.112589 2.312552 6.123381 3.364487 2.072794 45 H 3.470350 3.842724 6.736317 2.720304 2.045497 46 H 4.222260 4.647413 5.539216 2.601404 5.140875 47 H 3.518827 4.380671 6.627266 3.931909 5.938104 48 H 4.645726 3.477141 4.927380 3.335232 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418628 6.380597 0.000000 9 N 9.068397 11.139856 7.617361 0.000000 10 C 1.321541 1.358160 5.697711 9.826940 0.000000 11 C 2.203606 1.321642 5.615916 11.226361 2.086229 12 C 2.429331 3.594723 3.342534 9.958028 3.465684 13 C 3.269807 4.340609 2.936963 9.934408 4.233515 14 C 4.597418 5.838518 2.467393 10.020242 5.689192 15 C 5.703172 6.831414 3.157245 10.328870 6.705206 16 C 4.703382 6.393434 1.304070 8.880263 5.960963 17 C 5.984674 7.994723 2.304951 7.760336 7.305169 18 C 5.194356 7.310560 1.376132 6.856446 6.497372 19 C 8.138191 10.270204 6.471682 1.163244 8.984124 20 C 5.559804 7.790007 2.454844 5.389724 6.779422 21 C 6.445914 8.704104 3.724367 4.831495 7.628959 22 C 7.158538 9.412172 4.867720 3.508887 8.229684 23 C 7.090983 9.290969 5.075291 2.592340 8.059477 24 C 6.293096 8.437332 4.238787 3.509739 7.255601 25 C 5.477095 7.647995 2.858154 4.832670 6.575272 26 C 3.964593 4.233877 4.395560 11.256472 4.548132 27 C 4.295347 4.257519 5.159174 11.407782 4.599874 28 C 5.361590 4.785063 6.514158 12.717353 5.413795 29 C 6.062387 5.263831 7.187357 13.814384 6.108335 30 C 5.833152 5.240342 6.663798 13.698329 6.068696 31 C 4.854149 4.745717 5.331747 12.485016 5.339380 32 H 2.100447 2.150474 6.321497 9.521494 1.081604 33 H 3.231117 2.150031 6.100519 12.171404 3.146382 34 H 3.231080 4.974751 1.877824 8.086146 4.341695 35 H 5.084066 6.088949 3.317827 10.925482 6.120039 36 H 6.847954 8.886492 3.348829 7.721689 8.157820 37 H 6.807959 9.029101 4.065813 5.637415 8.021827 38 H 7.978779 10.218824 5.828281 3.489238 9.021129 39 H 6.566680 8.585509 4.881131 3.491243 7.400248 40 H 5.096631 7.144471 2.510960 5.648938 6.162043 41 H 4.079335 4.321757 4.904910 10.593073 4.390217 42 H 7.000143 5.970306 8.263759 14.812608 6.916924 43 H 6.638037 5.933167 7.425974 14.616239 6.853817 44 H 3.261434 3.969502 4.054152 10.892015 4.124919 45 H 2.523501 4.200100 2.743278 9.134701 3.759597 46 H 5.587954 6.846473 2.960312 9.582373 6.570371 47 H 6.615422 7.835772 3.473628 10.542390 7.682448 48 H 6.030459 6.810518 4.158385 11.272835 6.881271 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322332 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809993 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952895 2.505850 1.501838 2.481117 17 C 7.160568 4.732116 4.781808 3.914735 4.692335 18 C 6.613924 4.330560 4.227252 3.662228 4.346127 19 C 10.268385 8.882167 8.852263 8.889933 9.229549 20 C 7.312346 5.297718 5.226338 4.916487 5.464772 21 C 8.287109 6.321800 6.462884 6.129975 6.764714 22 C 9.156661 7.397757 7.523709 7.324272 7.872980 23 C 9.157497 7.596264 7.556290 7.515290 7.904207 24 C 8.284928 6.770632 6.533820 6.570066 6.832357 25 C 7.320016 5.580418 5.284985 5.210180 5.524706 26 C 3.187385 2.502703 1.520221 2.534738 3.001852 27 C 3.552203 3.558091 2.529177 3.631825 3.688563 28 C 4.182573 4.690998 3.804189 4.784420 4.698670 29 C 4.496918 5.048157 4.346782 5.135735 5.139435 30 C 4.208236 4.366493 3.844374 4.425790 4.667760 31 C 3.559318 3.092208 2.557135 3.118707 3.626214 32 H 3.130729 4.452780 5.157876 6.593404 7.550279 33 H 1.080671 2.848673 3.522497 4.802869 5.820021 34 H 4.350557 2.660070 1.921380 2.476194 3.053751 35 H 4.867979 2.746271 2.170259 1.093125 2.158437 36 H 8.079463 5.685597 5.840673 4.953335 5.698091 37 H 8.528288 6.466982 6.754141 6.299310 7.053274 38 H 9.988697 8.252664 8.483774 8.258405 8.858906 39 H 8.540101 7.240174 6.881369 7.045735 7.166049 40 H 6.785450 5.114515 4.578917 4.582299 4.737136 41 H 3.852721 3.801180 2.722402 3.875235 3.838492 42 H 5.321146 6.093249 5.431090 6.189595 6.110973 43 H 4.874668 5.049288 4.694473 5.099543 5.381280 44 H 2.731131 1.090579 2.193338 2.813761 4.227908 45 H 3.310541 1.091154 2.181831 2.751612 4.186709 46 H 5.982821 4.209785 2.771396 2.166148 1.092356 47 H 6.773221 4.712259 3.507699 2.172657 1.092990 48 H 5.769079 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717022 3.032362 2.500799 3.716955 1.403091 22 C 5.971953 4.410328 3.771841 2.451293 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942776 3.759972 2.451511 2.424577 25 C 4.148295 3.760361 2.481852 3.717579 1.402858 26 C 3.850555 6.217561 5.716518 10.204963 6.706514 27 C 4.869220 7.215421 6.517949 10.423898 7.311293 28 C 6.129575 8.516500 7.877232 11.756441 8.695976 29 C 6.577049 8.976827 8.524917 12.813362 9.496714 30 C 5.864424 8.200842 7.933891 12.644180 9.045527 31 C 4.513504 6.829050 6.574374 11.408201 7.713345 32 H 6.750057 7.912173 7.014546 8.774476 7.084386 33 H 5.677945 7.566281 7.154225 11.183159 8.003301 34 H 2.417685 4.136967 3.113553 7.022924 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081030 2.215282 6.611522 2.942012 37 H 4.824543 2.747031 2.727877 4.584581 2.163028 38 H 6.862700 5.078097 4.648515 2.672579 3.409082 39 H 6.175030 5.882364 4.631274 2.673416 3.409659 40 H 3.766224 4.026588 2.681058 4.593854 2.152746 41 H 4.889909 7.112158 6.239022 9.652585 6.843387 42 H 7.644921 10.048372 9.604958 13.828767 10.569448 43 H 6.509403 8.763868 8.638429 13.543822 9.826006 44 H 3.362199 5.082812 4.954859 9.800180 6.064197 45 H 2.556705 3.870150 3.483920 8.044569 4.413740 46 H 2.756317 4.798896 4.170233 8.520050 5.051941 47 H 2.703362 4.533271 4.421755 9.433932 5.597706 48 H 3.435156 5.727173 5.397663 10.191043 6.503887 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969148 9.001216 8.951524 7.851800 6.651550 27 C 8.629598 9.523776 9.272716 8.061636 6.992785 28 C 10.015903 10.908211 10.631947 9.400215 8.358321 29 C 10.781486 11.774908 11.625485 10.447678 9.322454 30 C 10.267554 11.364201 11.378697 10.293593 9.075436 31 C 8.911686 10.034866 10.111948 9.078050 7.825072 32 H 7.842187 8.271968 7.994989 7.245935 6.760549 33 H 9.008491 9.964301 10.021269 9.128859 8.081742 34 H 5.033274 5.923291 5.770247 4.663007 3.473483 35 H 6.797722 8.063969 8.383912 7.524647 6.151377 36 H 2.939971 4.261396 5.278706 5.289917 4.290123 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177830 8.955707 8.572885 7.310703 6.345526 42 H 11.860129 12.841138 12.662307 11.464746 10.363014 43 H 11.002512 12.152026 12.249441 11.209514 9.957827 44 H 7.009872 8.164853 8.485275 7.726496 6.497971 45 H 5.332711 6.430687 6.739305 6.041319 4.860165 46 H 6.416354 7.395328 7.257592 6.091059 4.863699 47 H 6.811925 7.961162 8.093215 7.110839 5.799078 48 H 7.819024 8.911516 8.890401 7.765945 6.489650 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444984 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515607 5.422714 6.202849 6.990184 7.062999 33 H 3.023737 3.494079 3.862127 3.852085 3.419339 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271921 8.291044 9.587810 10.018607 9.198274 37 H 8.272854 9.075253 10.448486 11.099866 10.460998 38 H 9.976824 10.542776 11.928136 12.766037 12.311020 39 H 8.078096 8.101650 9.384529 10.524603 10.513279 40 H 5.842154 6.070910 7.414436 8.425298 8.267173 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973920 4.903732 4.955806 4.027122 45 H 3.453105 4.465718 5.684369 6.108045 5.412634 46 H 3.330243 3.685953 4.787262 5.492686 5.259207 47 H 4.009711 4.749337 5.680512 6.003722 5.435133 48 H 2.665280 3.207405 3.967524 4.284907 3.887962 31 32 33 34 35 31 C 0.000000 32 H 6.375227 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969346 4.922929 0.000000 35 H 2.821327 7.100269 4.720834 3.481762 0.000000 36 H 7.828071 8.716045 8.491614 5.176627 5.218848 37 H 9.081421 8.303431 9.184947 5.562267 6.814876 38 H 10.966985 9.020363 10.801508 6.945603 8.936785 39 H 9.376400 7.299019 9.407843 4.962556 8.061063 40 H 7.074977 6.415007 7.504510 2.705017 5.604117 41 H 3.371173 5.063785 4.074905 3.175280 4.530895 42 H 3.392059 7.749103 4.614305 6.934010 6.070668 43 H 2.137670 7.868359 3.948387 6.553170 4.571867 44 H 2.794453 5.162731 2.689591 3.640505 2.568626 45 H 4.095213 4.609902 3.795320 2.551381 3.053841 46 H 4.260973 7.304634 6.152210 2.619823 3.063714 47 H 4.434542 8.526434 6.747279 3.867973 2.518159 48 H 3.081182 7.766459 5.620241 3.720720 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324924 0.000000 38 H 4.727209 2.463013 0.000000 39 H 6.303770 4.963535 4.307103 0.000000 40 H 4.756833 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734845 9.995732 7.248831 5.381704 42 H 11.086743 12.184399 13.836715 11.499530 9.446280 43 H 9.712744 11.112646 13.068067 11.481073 9.189781 44 H 5.969010 7.012579 8.966085 8.252752 6.073877 45 H 4.769172 5.426198 7.242992 6.626383 4.572900 46 H 5.815103 6.862366 8.426549 6.310654 3.969473 47 H 5.433227 7.012662 8.901404 7.516296 5.117795 48 H 6.732362 8.112307 9.908607 8.019885 5.635974 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952278 4.506311 0.000000 45 H 4.540446 7.163628 6.065944 1.773424 0.000000 46 H 3.524180 6.456839 6.094363 4.759447 4.398748 47 H 4.917290 6.927230 6.016205 4.914891 4.843464 48 H 3.562541 5.190031 4.588574 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593450285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049476185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1392 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3136 813. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000208 -0.000003139 -0.000001924 2 9 -0.000000330 -0.000001554 -0.000000983 3 9 0.000002280 0.000002849 0.000001315 4 8 0.000000651 0.000000790 0.000000244 5 7 -0.000001994 0.000000884 0.000000752 6 7 -0.000002165 0.000001428 0.000001621 7 7 -0.000003088 0.000002336 0.000002129 8 7 0.000000613 -0.000001027 -0.000000495 9 7 -0.000000028 0.000001804 0.000001069 10 6 -0.000002710 0.000002110 0.000002067 11 6 -0.000002325 0.000001228 0.000001290 12 6 -0.000001534 -0.000000492 0.000000046 13 6 0.000000294 -0.000000101 -0.000000143 14 6 0.000000804 -0.000001333 -0.000001053 15 6 0.000002397 -0.000001024 -0.000001178 16 6 0.000000191 -0.000001561 -0.000001267 17 6 -0.000000413 -0.000002642 -0.000001765 18 6 -0.000000106 -0.000001495 -0.000000888 19 6 0.000000289 0.000001031 0.000000992 20 6 -0.000000014 -0.000000807 -0.000000477 21 6 -0.000000777 -0.000001206 -0.000000699 22 6 -0.000000731 -0.000000568 -0.000000238 23 6 -0.000000161 0.000000620 0.000000285 24 6 0.000000748 0.000000966 0.000000367 25 6 0.000000744 0.000000279 0.000000062 26 6 0.000000419 0.000000362 0.000000028 27 6 0.000001275 0.000001376 0.000000696 28 6 0.000001588 0.000001706 0.000000906 29 6 0.000001113 0.000001161 0.000000354 30 6 0.000000468 -0.000000075 -0.000000035 31 6 0.000000052 -0.000000379 -0.000000257 32 1 -0.000003032 0.000003078 0.000002669 33 1 -0.000002260 0.000000762 0.000001080 34 1 0.000000497 0.000000460 0.000000252 35 1 0.000000356 -0.000001922 -0.000001358 36 1 -0.000000680 -0.000003315 -0.000002036 37 1 -0.000001358 -0.000002065 -0.000001067 38 1 -0.000001311 -0.000000918 -0.000000296 39 1 0.000001348 0.000001807 0.000000906 40 1 0.000001302 0.000000641 0.000000101 41 1 0.000001514 0.000001973 0.000000942 42 1 0.000001464 0.000001395 0.000000558 43 1 0.000000235 -0.000000657 -0.000000472 44 1 -0.000001868 -0.000000984 -0.000000310 45 1 -0.000001741 -0.000000658 0.000000053 46 1 0.000002766 -0.000000372 -0.000000850 47 1 0.000002755 -0.000001902 -0.000001845 48 1 0.000002668 -0.000000849 -0.000001150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000058 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= -1.23D-11 DEPred=-8.67D-12 R= 1.42D+00 Trust test= 1.42D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00247 0.00314 0.00334 0.00458 0.00751 Eigenvalues --- 0.00868 0.00991 0.01458 0.01559 0.01650 Eigenvalues --- 0.01808 0.01898 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02171 0.02178 0.02193 Eigenvalues --- 0.02196 0.02205 0.02217 0.02225 0.02231 Eigenvalues --- 0.02238 0.02242 0.02261 0.02286 0.02437 Eigenvalues --- 0.02483 0.02563 0.03164 0.03349 0.04599 Eigenvalues --- 0.04800 0.04869 0.05161 0.05483 0.05545 Eigenvalues --- 0.05640 0.06028 0.06424 0.06696 0.06936 Eigenvalues --- 0.07536 0.08459 0.08481 0.09405 0.12475 Eigenvalues --- 0.14947 0.15661 0.15701 0.15912 0.15986 Eigenvalues --- 0.15998 0.16001 0.16003 0.16004 0.16013 Eigenvalues --- 0.16014 0.16056 0.16156 0.16813 0.18488 Eigenvalues --- 0.19313 0.20189 0.20787 0.22018 0.22127 Eigenvalues --- 0.22648 0.22966 0.23403 0.23621 0.23920 Eigenvalues --- 0.24309 0.24725 0.24937 0.24979 0.24995 Eigenvalues --- 0.25168 0.25518 0.25765 0.25846 0.26843 Eigenvalues --- 0.27853 0.29396 0.30154 0.30293 0.30483 Eigenvalues --- 0.31535 0.33325 0.34400 0.34481 0.34530 Eigenvalues --- 0.34641 0.34707 0.34922 0.34974 0.35303 Eigenvalues --- 0.35360 0.35388 0.35432 0.35440 0.35455 Eigenvalues --- 0.35724 0.35932 0.35948 0.36523 0.37081 Eigenvalues --- 0.40150 0.41182 0.41968 0.42164 0.42308 Eigenvalues --- 0.43025 0.43700 0.45367 0.46187 0.46459 Eigenvalues --- 0.46669 0.46966 0.47019 0.47113 0.47437 Eigenvalues --- 0.47795 0.47916 0.49041 0.50217 0.52240 Eigenvalues --- 0.52657 0.53949 0.54214 0.55820 0.59386 Eigenvalues --- 0.64160 0.67570 1.26178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-5.89835324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46720157D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 -0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 -0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.221546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981723 6.703363 2 9 0 -2.019126 10.795477 2.824707 3 9 0 2.458114 9.483332 0.049527 4 8 0 1.048859 8.394393 4.501523 5 7 0 1.084606 11.154928 5.098721 6 7 0 2.103597 10.869118 5.935399 7 7 0 2.711639 12.476450 4.463111 8 7 0 -0.528919 7.361613 6.475421 9 7 0 3.815432 4.270358 11.915543 10 6 0 3.051746 11.688498 5.515755 11 6 0 1.465371 12.105478 4.226610 12 6 0 -0.144992 10.402892 5.142850 13 6 0 -0.085086 9.167211 4.201969 14 6 0 -1.387787 8.320199 4.370312 15 6 0 -1.375310 7.097881 3.445198 16 6 0 -1.519083 7.872599 5.797875 17 6 0 -2.201534 7.295842 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017118 4.742022 11.213144 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089547 6.420105 10.051926 22 6 0 0.857737 5.856868 10.892160 23 6 0 2.035653 5.320761 10.350528 24 6 0 2.253384 5.355753 8.965934 25 6 0 1.296603 5.918264 8.134722 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200301 9.326771 2.029631 28 6 0 1.345777 9.805293 0.735366 29 6 0 0.387847 10.604201 0.126934 30 6 0 -0.755477 10.928779 0.851347 31 6 0 -0.898596 10.448954 2.144233 32 1 0 4.022039 11.722466 5.992457 33 1 0 0.810981 12.491650 3.458173 34 1 0 0.855569 7.946880 5.349864 35 1 0 -2.243421 8.954069 4.123285 36 1 0 -2.739600 7.103065 8.977559 37 1 0 -0.985835 6.854459 10.483510 38 1 0 0.697930 5.836721 11.965260 39 1 0 3.166174 4.940320 8.551263 40 1 0 1.456527 5.940783 7.062116 41 1 0 1.970602 8.710541 2.476551 42 1 0 0.536255 10.961497 -0.886371 43 1 0 -1.537081 11.549960 0.426748 44 1 0 -0.973301 11.057943 4.870498 45 1 0 -0.280342 10.077080 6.175393 46 1 0 -0.495809 6.482831 3.648751 47 1 0 -2.271326 6.491204 3.599226 48 1 0 -1.345524 7.410959 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412412 3.864389 5.493188 2.824620 0.000000 6 N 5.910258 5.165141 6.057192 3.048399 1.349096 7 N 7.602415 5.281116 5.338797 4.407891 2.190356 8 N 2.553866 5.228753 7.397038 2.729889 4.346033 9 N 9.345298 12.619927 13.031491 8.923524 10.065971 10 C 7.191939 5.809730 5.924086 3.986395 2.080445 11 C 6.560650 3.977833 5.030826 3.744491 1.345030 12 C 4.052732 3.006708 5.793418 2.422943 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247552 17 C 1.715163 6.299907 9.521808 4.943127 5.870292 18 C 2.541923 6.308948 8.757194 4.029345 5.287236 19 C 8.184715 11.505388 12.141616 7.890483 9.068965 20 C 3.980243 7.582666 9.428239 4.687316 5.980280 21 C 4.700863 8.666017 10.766704 6.000063 6.952080 22 C 6.075454 9.886860 11.544485 6.878648 7.853970 23 C 6.760070 10.151441 11.118278 6.680707 7.907179 24 C 6.290420 9.249844 9.827571 5.533099 7.067660 25 C 4.973107 7.935839 8.912306 4.403718 6.056806 26 C 5.254105 2.376366 3.627590 2.356927 2.961217 27 C 6.423440 3.626838 2.351046 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620508 2.355493 4.945424 5.050489 30 C 6.924629 2.347068 3.613778 4.796095 4.634354 31 C 5.592079 1.355991 4.072803 3.683832 3.627739 32 H 7.984315 6.884013 6.540489 4.705184 3.122399 33 H 6.735179 3.359731 4.835483 4.234699 2.133798 34 H 4.082473 4.770199 5.746513 0.978423 3.226005 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211836 10.601493 6.004569 6.788780 37 H 4.427233 8.675055 11.297777 6.503503 7.195604 38 H 6.777359 10.748087 12.584940 7.897608 8.693802 39 H 7.115854 9.693485 9.665393 5.728353 7.407720 40 H 4.910986 7.321466 7.920179 3.569738 5.583955 41 H 6.562220 4.515097 2.593322 2.247237 3.692667 42 H 8.885880 4.508840 2.598926 5.990174 6.013272 43 H 7.365881 2.559652 4.513849 5.766150 5.371837 44 H 4.112568 2.312553 6.123379 3.364487 2.072793 45 H 3.470338 3.842729 6.736313 2.720303 2.045498 46 H 4.222265 4.647415 5.539231 2.601402 5.140877 47 H 3.518841 4.380668 6.627277 3.931908 5.938105 48 H 4.645734 3.477143 4.927389 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418637 6.380609 0.000000 9 N 9.068413 11.139886 7.617360 0.000000 10 C 1.321541 1.358160 5.697723 9.826968 0.000000 11 C 2.203607 1.321642 5.615924 11.226379 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269802 4.340615 2.936963 9.934407 4.233513 14 C 4.597417 5.838522 2.467392 10.020240 5.689194 15 C 5.703167 6.831420 3.157243 10.328864 6.705206 16 C 4.703386 6.393438 1.304071 8.880262 5.960969 17 C 5.984673 7.994714 2.304952 7.760335 7.305167 18 C 5.194360 7.310563 1.376132 6.856445 6.497379 19 C 8.138207 10.270231 6.471681 1.163244 8.984151 20 C 5.559812 7.790017 2.454844 5.389723 6.779435 21 C 6.445881 8.704069 3.724362 4.831495 7.628928 22 C 7.158512 9.412146 4.867715 3.508887 8.229661 23 C 7.090997 9.290992 5.075290 2.592341 8.059501 24 C 6.293153 8.437402 4.238790 3.509739 7.255672 25 C 5.477154 7.648063 2.858158 4.832670 6.575341 26 C 3.964578 4.233876 4.395560 11.256472 4.548121 27 C 4.295324 4.257518 5.159176 11.407782 4.599855 28 C 5.361563 4.785054 6.514160 12.717353 5.413770 29 C 6.062363 5.263816 7.187358 13.814384 6.108309 30 C 5.833134 5.240326 6.663798 13.698329 6.068675 31 C 4.854137 4.745707 5.331746 12.485015 5.339366 32 H 2.100447 2.150474 6.321512 9.521531 1.081604 33 H 3.231117 2.150031 6.100524 12.171420 3.146382 34 H 3.231083 4.974770 1.877824 8.086145 4.341707 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847952 8.886479 3.348828 7.721685 8.157816 37 H 6.807892 9.029026 4.065803 5.637417 8.021757 38 H 7.978730 10.218770 5.828275 3.489238 9.021079 39 H 6.566768 8.585618 4.881136 3.491242 7.400358 40 H 5.096731 7.144584 2.510969 5.648938 6.162157 41 H 4.079310 4.321762 4.904913 10.593074 4.390200 42 H 7.000118 5.970288 8.263761 14.812608 6.916895 43 H 6.638021 5.933147 7.425974 14.616238 6.853796 44 H 3.261437 3.969497 4.054147 10.892012 4.124919 45 H 2.523506 4.200100 2.743277 9.134698 3.759601 46 H 5.587950 6.846487 2.960307 9.582364 6.570374 47 H 6.615420 7.835778 3.473628 10.542386 7.682450 48 H 6.030450 6.810521 4.158382 11.272827 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160554 4.732102 4.781803 3.914735 4.692341 18 C 6.613922 4.330551 4.227248 3.662228 4.346128 19 C 10.268402 8.882165 8.852262 8.889932 9.229543 20 C 7.312350 5.297711 5.226335 4.916486 5.464771 21 C 8.287071 6.321763 6.462863 6.129969 6.764718 22 C 9.156632 7.397727 7.523692 7.324266 7.872982 23 C 9.157510 7.596261 7.556288 7.515288 7.904202 24 C 8.284984 6.770657 6.533836 6.570069 6.832346 25 C 7.320072 5.580447 5.285004 5.210185 5.524694 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552210 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784424 4.698679 29 C 4.496914 5.048154 4.346782 5.135737 5.139443 30 C 4.208228 4.366492 3.844374 4.425791 4.667765 31 C 3.559313 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522509 4.802872 5.820033 34 H 4.350575 2.660071 1.921380 2.476194 3.053747 35 H 4.867976 2.746272 2.170260 1.093125 2.158437 36 H 8.079445 5.685582 5.840667 4.953336 5.698099 37 H 8.528213 6.466919 6.754104 6.299297 7.053281 38 H 9.988643 8.252619 8.483747 8.258396 8.858911 39 H 8.540190 7.240220 6.881399 7.045742 7.166033 40 H 6.785546 5.114573 4.578957 4.582309 4.737116 41 H 3.852735 3.801177 2.722401 3.875239 3.838499 42 H 5.321139 6.093246 5.431090 6.189597 6.110982 43 H 4.874656 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531964 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204963 6.706513 27 C 4.869222 7.215420 6.517949 10.423899 7.311293 28 C 6.129577 8.516499 7.877232 11.756442 8.695976 29 C 6.577051 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200837 7.933888 12.644179 9.045525 31 C 4.513502 6.829044 6.574370 11.408200 7.713343 32 H 6.750064 7.912176 7.014557 8.774511 7.084405 33 H 5.677942 7.566262 7.154218 11.183172 8.003301 34 H 2.417685 4.136964 3.113551 7.022924 3.710321 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673415 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889912 7.112159 6.239023 9.652586 6.843387 42 H 7.644923 10.048371 9.604957 13.828768 10.569447 43 H 6.509402 8.763862 8.638425 13.543821 9.826003 44 H 3.362190 5.082791 4.954845 9.800176 6.064187 45 H 2.556704 3.870135 3.483910 8.044565 4.413731 46 H 2.756316 4.798900 4.170232 8.520042 5.051937 47 H 2.703364 4.533283 4.421760 9.433929 5.597709 48 H 3.435156 5.727178 5.397663 10.191036 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969128 9.001199 8.951523 7.851817 6.651569 27 C 8.629579 9.523760 9.272716 8.061655 6.992806 28 C 10.015884 10.908194 10.631947 9.400234 8.358342 29 C 10.781467 11.774891 11.625484 10.447696 9.322474 30 C 10.267534 11.364183 11.378696 10.293609 9.075453 31 C 8.911665 10.034848 10.111946 9.078066 7.825088 32 H 7.842160 8.271949 7.995020 7.246016 6.760626 33 H 9.008451 9.964270 10.021279 9.128909 8.081791 34 H 5.033257 5.923276 5.770246 4.663024 3.473504 35 H 6.797715 8.063963 8.383911 7.524652 6.151383 36 H 2.939979 4.261400 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955691 8.572886 7.310723 6.345549 42 H 11.860110 12.841121 12.662306 11.464764 10.363033 43 H 11.002491 12.152008 12.249440 11.209529 9.957843 44 H 7.009833 8.164820 8.485269 7.726517 6.497994 45 H 5.332671 6.430653 6.739299 6.041342 4.860193 46 H 6.416356 7.395329 7.257584 6.091043 4.863683 47 H 6.811941 7.961174 8.093212 7.110823 5.799060 48 H 7.819025 8.911514 8.890394 7.765934 6.489640 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422689 6.202816 6.990152 7.062974 33 H 3.023753 3.494105 3.862149 3.852098 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271917 8.291043 9.587809 10.018604 9.198269 37 H 8.272818 9.075219 10.448452 11.099830 10.460961 38 H 9.976797 10.542749 11.928109 12.766009 12.310992 39 H 8.078127 8.101684 9.384564 10.524636 10.513310 40 H 5.842193 6.070953 7.414477 8.425336 8.267207 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027122 45 H 3.453104 4.465715 5.684366 6.108043 5.412634 46 H 3.330249 3.685964 4.787275 5.492698 5.259216 47 H 4.009713 4.749343 5.680521 6.003729 5.435137 48 H 2.665282 3.207410 3.967532 4.284916 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428717 4.969357 4.922948 0.000000 35 H 2.821326 7.100269 4.720829 3.481762 0.000000 36 H 7.828065 8.716046 8.491589 5.176624 5.218849 37 H 9.081384 8.303365 9.184870 5.562237 6.814862 38 H 10.966957 9.020315 10.801453 6.945580 8.936777 39 H 9.376429 7.299143 9.407926 4.962585 8.061072 40 H 7.075011 6.415129 7.504598 2.705066 5.604127 41 H 3.371173 5.063762 4.074934 3.175281 4.530897 42 H 3.392059 7.749067 4.614316 6.934011 6.070669 43 H 2.137670 7.868335 3.948381 6.553170 4.571865 44 H 2.794454 5.162732 2.689580 3.640504 2.568622 45 H 4.095214 4.609907 3.795315 2.551381 3.053847 46 H 4.260979 7.304635 6.152230 2.619818 3.063715 47 H 4.434543 8.526436 6.747286 3.867971 2.518158 48 H 3.081187 7.766450 5.620254 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324948 0.000000 38 H 4.727219 2.463015 0.000000 39 H 6.303757 4.963536 4.307103 0.000000 40 H 4.756816 4.301845 4.962572 2.478180 0.000000 41 H 8.187374 8.734813 9.995706 7.248868 5.381751 42 H 11.086742 12.184364 13.836687 11.499564 9.446318 43 H 9.712739 11.112609 13.068039 11.481101 9.189814 44 H 5.968988 7.012513 8.966037 8.252792 6.073926 45 H 4.769156 5.426130 7.242943 6.626426 4.572958 46 H 5.815108 6.862373 8.426553 6.310632 3.969445 47 H 5.433242 7.012689 8.901424 7.516270 5.117759 48 H 6.732370 8.112310 9.908609 8.019871 5.635958 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506312 0.000000 45 H 4.540441 7.163626 6.065945 1.773425 0.000000 46 H 3.524192 6.456852 6.094371 4.759445 4.398747 47 H 4.917297 6.927238 6.016207 4.914887 4.843466 48 H 3.562545 5.190041 4.588581 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594714739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050740461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000034 0.000009 -0.000014 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2403 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 4 cycles NFock= 4 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 -0.000000237 -0.000003094 -0.000001913 2 9 -0.000000536 -0.000001493 -0.000000853 3 9 0.000002198 0.000002852 0.000001379 4 8 0.000000711 0.000000774 0.000000424 5 7 -0.000002226 0.000000649 0.000000996 6 7 -0.000002273 0.000001444 0.000001424 7 7 -0.000002665 0.000002125 0.000002103 8 7 0.000000395 -0.000000888 -0.000000902 9 7 0.000000048 0.000001745 0.000001135 10 6 -0.000002762 0.000002478 0.000002074 11 6 -0.000002366 0.000001197 0.000001353 12 6 -0.000001375 -0.000000316 0.000000068 13 6 -0.000000030 -0.000000109 -0.000000119 14 6 0.000000812 -0.000001225 -0.000001014 15 6 0.000002325 -0.000001105 -0.000001251 16 6 0.000000476 -0.000001706 -0.000001120 17 6 -0.000000409 -0.000002679 -0.000001653 18 6 -0.000000035 -0.000001493 -0.000000863 19 6 -0.000000030 0.000001245 0.000000734 20 6 -0.000000005 -0.000000801 -0.000000586 21 6 -0.000000757 -0.000001271 -0.000000604 22 6 -0.000000793 -0.000000591 -0.000000222 23 6 0.000000111 0.000000472 0.000000343 24 6 0.000000778 0.000000983 0.000000529 25 6 0.000000719 0.000000358 0.000000025 26 6 0.000000605 0.000000217 0.000000086 27 6 0.000001215 0.000001398 0.000000642 28 6 0.000001457 0.000001840 0.000000779 29 6 0.000001257 0.000001014 0.000000456 30 6 0.000000533 -0.000000052 -0.000000179 31 6 0.000000237 -0.000000421 -0.000000358 32 1 -0.000003067 0.000003050 0.000002672 33 1 -0.000002320 0.000000829 0.000000998 34 1 0.000000588 0.000000459 0.000000160 35 1 0.000000382 -0.000001974 -0.000001347 36 1 -0.000000784 -0.000003300 -0.000001996 37 1 -0.000001375 -0.000002124 -0.000001048 38 1 -0.000001340 -0.000000940 -0.000000310 39 1 0.000001352 0.000001852 0.000000883 40 1 0.000001339 0.000000659 0.000000139 41 1 0.000001512 0.000001972 0.000000952 42 1 0.000001449 0.000001385 0.000000595 43 1 0.000000212 -0.000000638 -0.000000467 44 1 -0.000001841 -0.000001004 -0.000000214 45 1 -0.000001719 -0.000000684 -0.000000079 46 1 0.000002770 -0.000000365 -0.000000852 47 1 0.000002796 -0.000001869 -0.000001841 48 1 0.000002668 -0.000000856 -0.000001155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001388 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 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= 5.09D-11 DEPred=-2.22D-11 R=-2.29D+00 Trust test=-2.29D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00318 0.00436 0.00778 Eigenvalues --- 0.00863 0.00989 0.01459 0.01560 0.01651 Eigenvalues --- 0.01808 0.01898 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02171 0.02177 0.02193 Eigenvalues --- 0.02196 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02237 0.02242 0.02260 0.02286 0.02440 Eigenvalues --- 0.02483 0.02562 0.03163 0.03352 0.04599 Eigenvalues --- 0.04798 0.04861 0.05160 0.05490 0.05547 Eigenvalues --- 0.05640 0.06028 0.06395 0.06699 0.06911 Eigenvalues --- 0.07599 0.08460 0.08468 0.09410 0.12495 Eigenvalues --- 0.15046 0.15646 0.15735 0.15915 0.15985 Eigenvalues --- 0.15998 0.16001 0.16003 0.16004 0.16013 Eigenvalues --- 0.16015 0.16057 0.16155 0.16849 0.18476 Eigenvalues --- 0.19320 0.20204 0.20729 0.22021 0.22135 Eigenvalues --- 0.22635 0.22967 0.23410 0.23620 0.23928 Eigenvalues --- 0.24330 0.24727 0.24934 0.24978 0.25003 Eigenvalues --- 0.25168 0.25523 0.25774 0.25847 0.26876 Eigenvalues --- 0.27860 0.29398 0.30161 0.30299 0.30484 Eigenvalues --- 0.31609 0.33333 0.34402 0.34481 0.34532 Eigenvalues --- 0.34643 0.34705 0.34925 0.34979 0.35303 Eigenvalues --- 0.35360 0.35388 0.35433 0.35437 0.35454 Eigenvalues --- 0.35725 0.35936 0.35948 0.36530 0.37099 Eigenvalues --- 0.40165 0.41175 0.41979 0.42160 0.42309 Eigenvalues --- 0.43056 0.43769 0.45368 0.46191 0.46497 Eigenvalues --- 0.46662 0.46970 0.47006 0.47125 0.47434 Eigenvalues --- 0.47800 0.47923 0.49064 0.50177 0.52282 Eigenvalues --- 0.52652 0.53898 0.54226 0.55832 0.59376 Eigenvalues --- 0.64271 0.67592 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.33335613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55436070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 -0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 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-0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-1.045777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981722 6.703364 2 9 0 -2.019125 10.795487 2.824708 3 9 0 2.458101 9.483313 0.049519 4 8 0 1.048857 8.394397 4.501523 5 7 0 1.084614 11.154927 5.098721 6 7 0 2.103597 10.869118 5.935409 7 7 0 2.711662 12.476429 4.463107 8 7 0 -0.528920 7.361621 6.475424 9 7 0 3.815437 4.270368 11.915544 10 6 0 3.051755 11.688487 5.515762 11 6 0 1.465392 12.105465 4.226602 12 6 0 -0.144989 10.402899 5.142849 13 6 0 -0.085088 9.167216 4.201970 14 6 0 -1.387790 8.320207 4.370316 15 6 0 -1.375318 7.097889 3.445201 16 6 0 -1.519084 7.872606 5.797878 17 6 0 -2.201538 7.295837 8.059982 18 6 0 -0.887852 7.036260 7.763465 19 6 0 3.017122 4.742029 11.213144 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089566 6.420067 10.051923 22 6 0 0.857719 5.856831 10.892157 23 6 0 2.035656 5.320767 10.350529 24 6 0 2.253405 5.355798 8.965939 25 6 0 1.296623 5.918306 8.134727 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200294 9.326764 2.029627 28 6 0 1.345767 9.805281 0.735360 29 6 0 0.387839 10.604192 0.126929 30 6 0 -0.755480 10.928777 0.851344 31 6 0 -0.898598 10.448957 2.144232 32 1 0 4.022045 11.722452 5.992471 33 1 0 0.811011 12.491633 3.458156 34 1 0 0.855568 7.946885 5.349865 35 1 0 -2.243423 8.954079 4.123291 36 1 0 -2.739605 7.103057 8.977557 37 1 0 -0.985872 6.854387 10.483507 38 1 0 0.697897 5.836653 11.965254 39 1 0 3.166211 4.940398 8.551270 40 1 0 1.456562 5.940855 7.062124 41 1 0 1.970593 8.710532 2.476546 42 1 0 0.536246 10.961484 -0.886378 43 1 0 -1.537084 11.549961 0.426746 44 1 0 -0.973294 11.057954 4.870497 45 1 0 -0.280341 10.077088 6.175392 46 1 0 -0.495817 6.482838 3.648750 47 1 0 -2.271334 6.491213 3.599233 48 1 0 -1.345536 7.410967 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890321 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412421 3.864392 5.493196 2.824615 0.000000 6 N 5.910261 5.165144 6.057214 3.048402 1.349096 7 N 7.602424 5.281123 5.338801 4.407877 2.190356 8 N 2.553866 5.228755 7.397035 2.729888 4.346030 9 N 9.345299 12.619928 13.031489 8.923525 10.065964 10 C 7.191943 5.809737 5.924106 3.986390 2.080445 11 C 6.560663 3.977839 5.030823 3.744477 1.345030 12 C 4.052742 3.006707 5.793421 2.422942 1.442018 13 C 4.016829 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441304 3.831317 15 C 3.744718 3.804173 5.649425 2.945059 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247552 17 C 1.715163 6.299914 9.521807 4.943129 5.870301 18 C 2.541923 6.308952 8.757193 4.029347 5.287239 19 C 8.184716 11.505390 12.141615 7.890483 9.068959 20 C 3.980243 7.582669 9.428238 4.687318 5.980280 21 C 4.700862 8.666033 10.766717 6.000078 6.952109 22 C 6.075454 9.886874 11.544496 6.878661 7.853993 23 C 6.760071 10.151443 11.118276 6.680707 7.907174 24 C 6.290422 9.249835 9.827555 5.533085 7.067627 25 C 4.973109 7.935828 8.912289 4.403701 6.056771 26 C 5.254108 2.376366 3.627589 2.356926 2.961221 27 C 6.423441 3.626838 2.351045 2.646226 3.574200 28 C 7.602111 4.082693 1.345856 4.032708 4.574785 29 C 7.847051 3.620509 2.355493 4.945423 5.050497 30 C 6.924633 2.347068 3.613778 4.796094 4.634361 31 C 5.592084 1.355991 4.072802 3.683832 3.627744 32 H 7.984316 6.884019 6.540516 4.705181 3.122399 33 H 6.735196 3.359737 4.835464 4.234682 2.133798 34 H 4.082475 4.770200 5.746511 0.978423 3.225999 35 H 2.858042 2.264379 6.243399 3.360864 4.107435 36 H 2.451462 7.211843 10.601492 6.004572 6.788790 37 H 4.427232 8.675084 11.297801 6.503528 7.195657 38 H 6.777358 10.748108 12.584959 7.897627 8.693841 39 H 7.115856 9.693466 9.665364 5.728328 7.407666 40 H 4.910991 7.321444 7.920147 3.569702 5.583892 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885881 4.508840 2.598926 5.990174 6.013280 43 H 7.365886 2.559652 4.513849 5.766150 5.371843 44 H 4.112583 2.312553 6.123381 3.364487 2.072794 45 H 3.470347 3.842726 6.736316 2.720303 2.045497 46 H 4.222261 4.647414 5.539219 2.601403 5.140875 47 H 3.518831 4.380670 6.627269 3.931909 5.938104 48 H 4.645728 3.477142 4.927382 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418631 6.380600 0.000000 9 N 9.068402 11.139865 7.617361 0.000000 10 C 1.321541 1.358160 5.697714 9.826948 0.000000 11 C 2.203607 1.321642 5.615918 11.226366 2.086229 12 C 2.429331 3.594723 3.342534 9.958027 3.465685 13 C 3.269806 4.340610 2.936964 9.934407 4.233514 14 C 4.597418 5.838519 2.467393 10.020241 5.689193 15 C 5.703171 6.831415 3.157245 10.328868 6.705205 16 C 4.703384 6.393435 1.304071 8.880263 5.960965 17 C 5.984674 7.994722 2.304952 7.760336 7.305170 18 C 5.194358 7.310561 1.376133 6.856446 6.497375 19 C 8.138196 10.270212 6.471682 1.163244 8.984132 20 C 5.559807 7.790010 2.454844 5.389724 6.779426 21 C 6.445907 8.704095 3.724366 4.831495 7.628952 22 C 7.158532 9.412166 4.867719 3.508887 8.229679 23 C 7.090988 9.290976 5.075291 2.592341 8.059484 24 C 6.293112 8.437351 4.238788 3.509740 7.255621 25 C 5.477111 7.648013 2.858155 4.832670 6.575291 26 C 3.964589 4.233876 4.395560 11.256472 4.548129 27 C 4.295341 4.257517 5.159174 11.407781 4.599868 28 C 5.361582 4.785059 6.514158 12.717352 5.413787 29 C 6.062380 5.263826 7.187357 13.814384 6.108327 30 C 5.833147 5.240337 6.663798 13.698329 6.068689 31 C 4.854146 4.745714 5.331747 12.485016 5.339376 32 H 2.100447 2.150474 6.321501 9.521505 1.081604 33 H 3.231117 2.150031 6.100520 12.171409 3.146382 34 H 3.231081 4.974756 1.877824 8.086146 4.341698 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847955 8.886490 3.348829 7.721689 8.157821 37 H 6.807942 9.029083 4.065811 5.637415 8.021810 38 H 7.978767 10.218811 5.828279 3.489238 9.021117 39 H 6.566704 8.585537 4.881132 3.491243 7.400278 40 H 5.096658 7.144501 2.510962 5.648938 6.162073 41 H 4.079328 4.321757 4.904911 10.593073 4.390211 42 H 7.000136 5.970300 8.263760 14.812607 6.916915 43 H 6.638033 5.933160 7.425975 14.616239 6.853810 44 H 3.261435 3.969501 4.054151 10.892014 4.124919 45 H 2.523502 4.200100 2.743278 9.134700 3.759598 46 H 5.587953 6.846476 2.960311 9.582370 6.570371 47 H 6.615421 7.835773 3.473628 10.542389 7.682449 48 H 6.030456 6.810518 4.158384 11.272832 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501838 2.481117 17 C 7.160565 4.732112 4.781807 3.914735 4.692337 18 C 6.613924 4.330558 4.227251 3.662228 4.346127 19 C 10.268390 8.882166 8.852263 8.889933 9.229547 20 C 7.312348 5.297716 5.226337 4.916487 5.464771 21 C 8.287100 6.321790 6.462879 6.129974 6.764715 22 C 9.156654 7.397749 7.523705 7.324270 7.872980 23 C 9.157501 7.596263 7.556289 7.515289 7.904205 24 C 8.284943 6.770638 6.533824 6.570066 6.832354 25 C 7.320031 5.580426 5.284990 5.210181 5.524702 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552204 3.558090 2.529177 3.631826 3.688564 28 C 4.182573 4.690998 3.804189 4.784421 4.698672 29 C 4.496916 5.048156 4.346782 5.135735 5.139437 30 C 4.208234 4.366493 3.844375 4.425790 4.667761 31 C 3.559316 3.092208 2.557135 3.118707 3.626215 32 H 3.130729 4.452780 5.157875 6.593404 7.550278 33 H 1.080671 2.848673 3.522500 4.802870 5.820024 34 H 4.350562 2.660070 1.921380 2.476194 3.053750 35 H 4.867979 2.746271 2.170260 1.093125 2.158437 36 H 8.079459 5.685593 5.840672 4.953335 5.698093 37 H 8.528269 6.466966 6.754132 6.299307 7.053276 38 H 9.988683 8.252652 8.483767 8.258403 8.858907 39 H 8.540124 7.240186 6.881377 7.045737 7.166044 40 H 6.785476 5.114530 4.578927 4.582301 4.737130 41 H 3.852725 3.801179 2.722402 3.875236 3.838493 42 H 5.321144 6.093249 5.431090 6.189595 6.110975 43 H 4.874664 5.049288 4.694473 5.099544 5.381281 44 H 2.731130 1.090579 2.193338 2.813760 4.227908 45 H 3.310541 1.091154 2.181831 2.751613 4.186710 46 H 5.982825 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204963 6.706514 27 C 4.869221 7.215421 6.517949 10.423898 7.311293 28 C 6.129575 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976826 8.524917 12.813362 9.496714 30 C 5.864424 8.200841 7.933891 12.644180 9.045526 31 C 4.513503 6.829049 6.574373 11.408201 7.713345 32 H 6.750059 7.912175 7.014550 8.774486 7.084392 33 H 5.677944 7.566276 7.154223 11.183163 8.003302 34 H 2.417686 4.136966 3.113553 7.022924 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824541 2.747034 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175030 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026586 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239023 9.652584 6.843387 42 H 7.644922 10.048372 9.604958 13.828767 10.569447 43 H 6.509403 8.763867 8.638428 13.543822 9.826005 44 H 3.362196 5.082806 4.954855 9.800179 6.064194 45 H 2.556705 3.870146 3.483917 8.044567 4.413737 46 H 2.756317 4.798897 4.170233 8.520048 5.051939 47 H 2.703362 4.533274 4.421756 9.433931 5.597707 48 H 3.435156 5.727174 5.397663 10.191041 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969143 9.001212 8.951523 7.851804 6.651555 27 C 8.629593 9.523772 9.272716 8.061640 6.992790 28 C 10.015898 10.908206 10.631946 9.400220 8.358326 29 C 10.781481 11.774903 11.625484 10.447683 9.322459 30 C 10.267549 11.364197 11.378697 10.293597 9.075440 31 C 8.911681 10.034861 10.111948 9.078054 7.825076 32 H 7.842181 8.271965 7.994998 7.245957 6.760570 33 H 9.008481 9.964293 10.021272 9.128873 8.081755 34 H 5.033270 5.923287 5.770247 4.663011 3.473488 35 H 6.797720 8.063967 8.383912 7.524648 6.151379 36 H 2.939974 4.261398 5.278706 5.289915 4.290121 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177825 8.955702 8.572885 7.310708 6.345532 42 H 11.860124 12.841133 12.662306 11.464750 10.363018 43 H 11.002507 12.152022 12.249441 11.209517 9.957831 44 H 7.009861 8.164844 8.485273 7.726501 6.497977 45 H 5.332700 6.430678 6.739303 6.041324 4.860172 46 H 6.416354 7.395328 7.257589 6.091054 4.863694 47 H 6.811929 7.961165 8.093214 7.110834 5.799073 48 H 7.819024 8.911515 8.890399 7.765942 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444984 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515602 5.422706 6.202839 6.990174 7.062992 33 H 3.023741 3.494086 3.862133 3.852088 3.419340 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061356 4.101102 36 H 7.271920 8.291044 9.587809 10.018606 9.198273 37 H 8.272845 9.075244 10.448477 11.099857 10.460989 38 H 9.976817 10.542769 11.928129 12.766029 12.311013 39 H 8.078104 8.101658 9.384538 10.524611 10.513287 40 H 5.842164 6.070921 7.414446 8.425308 8.267181 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465717 5.684369 6.108044 5.412635 46 H 3.330245 3.685956 4.787265 5.492689 5.259209 47 H 4.009711 4.749338 5.680514 6.003724 5.435134 48 H 2.665280 3.207406 3.967526 4.284909 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375222 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969349 4.922934 0.000000 35 H 2.821327 7.100269 4.720833 3.481762 0.000000 36 H 7.828070 8.716047 8.491608 5.176627 5.218848 37 H 9.081412 8.303415 9.184927 5.562259 6.814873 38 H 10.966978 9.020351 10.801494 6.945597 8.936783 39 H 9.376408 7.299052 9.407865 4.962563 8.061065 40 H 7.074986 6.415039 7.504533 2.705029 5.604119 41 H 3.371173 5.063777 4.074913 3.175279 4.530895 42 H 3.392059 7.749092 4.614308 6.934010 6.070669 43 H 2.137670 7.868352 3.948385 6.553170 4.571867 44 H 2.794454 5.162732 2.689588 3.640505 2.568625 45 H 4.095213 4.609903 3.795319 2.551381 3.053843 46 H 4.260975 7.304633 6.152215 2.619822 3.063714 47 H 4.434543 8.526434 6.747281 3.867972 2.518159 48 H 3.081184 7.766455 5.620244 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324931 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756828 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734837 9.995725 7.248840 5.381716 42 H 11.086743 12.184390 13.836707 11.499539 9.446290 43 H 9.712743 11.112637 13.068060 11.481080 9.189790 44 H 5.969004 7.012561 8.966072 8.252762 6.073889 45 H 4.769168 5.426180 7.242979 6.626394 4.572914 46 H 5.815104 6.862368 8.426550 6.310647 3.969465 47 H 5.433231 7.012669 8.901410 7.516288 5.117785 48 H 6.732364 8.112308 9.908608 8.019881 5.635969 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952279 4.506312 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524183 6.456843 6.094365 4.759447 4.398747 47 H 4.917291 6.927232 6.016206 4.914890 4.843464 48 H 3.562542 5.190034 4.588576 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593600835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049626680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2437 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2403 613. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000262 -0.000003080 -0.000002027 2 9 -0.000000370 -0.000001550 -0.000000931 3 9 0.000002260 0.000002855 0.000001327 4 8 0.000000621 0.000000804 0.000000311 5 7 -0.000001919 0.000000990 0.000000843 6 7 -0.000002217 0.000001405 0.000001520 7 7 -0.000003066 0.000002466 0.000002095 8 7 0.000000338 -0.000000914 -0.000000561 9 7 0.000000023 0.000001769 0.000001115 10 6 -0.000002736 0.000002023 0.000002157 11 6 -0.000002410 0.000001054 0.000001228 12 6 -0.000001502 -0.000000489 0.000000073 13 6 0.000000242 -0.000000058 -0.000000154 14 6 0.000000782 -0.000001325 -0.000000948 15 6 0.000002386 -0.000001034 -0.000001177 16 6 0.000000399 -0.000001680 -0.000001172 17 6 -0.000000352 -0.000002659 -0.000001704 18 6 0.000000081 -0.000001540 -0.000001021 19 6 0.000000134 0.000001130 0.000000856 20 6 -0.000000016 -0.000000794 -0.000000496 21 6 -0.000000748 -0.000001225 -0.000000731 22 6 -0.000000677 -0.000000595 -0.000000229 23 6 -0.000000126 0.000000600 0.000000310 24 6 0.000000725 0.000000973 0.000000403 25 6 0.000000729 0.000000288 0.000000090 26 6 0.000000494 0.000000310 0.000000055 27 6 0.000001276 0.000001400 0.000000624 28 6 0.000001511 0.000001731 0.000000930 29 6 0.000001194 0.000001112 0.000000360 30 6 0.000000508 -0.000000060 -0.000000119 31 6 0.000000079 -0.000000407 -0.000000227 32 1 -0.000002998 0.000003092 0.000002684 33 1 -0.000002244 0.000000776 0.000001077 34 1 0.000000521 0.000000454 0.000000238 35 1 0.000000367 -0.000001928 -0.000001371 36 1 -0.000000729 -0.000003324 -0.000001959 37 1 -0.000001384 -0.000002071 -0.000001053 38 1 -0.000001317 -0.000000926 -0.000000313 39 1 0.000001339 0.000001822 0.000000912 40 1 0.000001310 0.000000642 0.000000136 41 1 0.000001496 0.000001987 0.000000934 42 1 0.000001451 0.000001395 0.000000573 43 1 0.000000215 -0.000000645 -0.000000473 44 1 -0.000001855 -0.000000998 -0.000000298 45 1 -0.000001733 -0.000000642 -0.000000014 46 1 0.000002748 -0.000000366 -0.000000862 47 1 0.000002769 -0.000001905 -0.000001858 48 1 0.000002667 -0.000000860 -0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000001388 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 0.000000044 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 60 DE= -4.87D-11 DEPred=-1.05D-11 R= 4.65D+00 Trust test= 4.65D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -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 0.00314 0.00338 0.00459 0.00757 Eigenvalues --- 0.00866 0.00990 0.01461 0.01559 0.01651 Eigenvalues --- 0.01808 0.01899 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02154 0.02171 0.02178 0.02193 Eigenvalues --- 0.02196 0.02205 0.02217 0.02225 0.02231 Eigenvalues --- 0.02238 0.02242 0.02262 0.02286 0.02438 Eigenvalues --- 0.02484 0.02564 0.03167 0.03351 0.04598 Eigenvalues --- 0.04801 0.04868 0.05161 0.05483 0.05546 Eigenvalues --- 0.05641 0.06030 0.06421 0.06696 0.06933 Eigenvalues --- 0.07531 0.08458 0.08478 0.09405 0.12482 Eigenvalues --- 0.14982 0.15639 0.15712 0.15910 0.15985 Eigenvalues --- 0.15998 0.16001 0.16003 0.16004 0.16013 Eigenvalues --- 0.16015 0.16056 0.16150 0.16826 0.18477 Eigenvalues --- 0.19315 0.20186 0.20788 0.22017 0.22133 Eigenvalues --- 0.22651 0.22967 0.23407 0.23626 0.23925 Eigenvalues --- 0.24321 0.24726 0.24935 0.24974 0.24998 Eigenvalues --- 0.25168 0.25515 0.25769 0.25847 0.26863 Eigenvalues --- 0.27835 0.29401 0.30165 0.30288 0.30470 Eigenvalues --- 0.31558 0.33331 0.34399 0.34478 0.34531 Eigenvalues --- 0.34642 0.34705 0.34926 0.34978 0.35303 Eigenvalues --- 0.35360 0.35388 0.35431 0.35435 0.35454 Eigenvalues --- 0.35723 0.35933 0.35948 0.36524 0.37112 Eigenvalues --- 0.40177 0.41172 0.41980 0.42142 0.42307 Eigenvalues --- 0.43031 0.43708 0.45368 0.46185 0.46470 Eigenvalues --- 0.46662 0.46966 0.47024 0.47117 0.47432 Eigenvalues --- 0.47795 0.47920 0.49033 0.50141 0.52241 Eigenvalues --- 0.52656 0.53937 0.54222 0.55826 0.59398 Eigenvalues --- 0.64194 0.67576 1.26126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.52390101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48014797D-03 Skip linear search -- no minimum in search direction. 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 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 -0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 -0.00000 -0.00000 -3.05314 D13 0.09609 0.00000 0.00000 -0.00000 -0.00000 0.09609 D14 -1.55951 0.00000 0.00000 0.00001 0.00001 -1.55950 D15 2.58406 0.00000 0.00000 0.00001 0.00001 2.58407 D16 0.53483 0.00000 0.00000 0.00001 0.00001 0.53485 D17 1.47346 0.00000 0.00000 0.00001 0.00001 1.47347 D18 -0.66616 0.00000 0.00000 0.00001 0.00001 -0.66615 D19 -2.71539 0.00000 0.00000 0.00001 0.00001 -2.71537 D20 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D26 -0.00869 -0.00000 0.00000 -0.00000 -0.00000 -0.00869 D27 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D28 0.01489 -0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 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0.00000 0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.154993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981725 6.703363 2 9 0 -2.019126 10.795477 2.824707 3 9 0 2.458114 9.483332 0.049527 4 8 0 1.048859 8.394393 4.501523 5 7 0 1.084606 11.154929 5.098721 6 7 0 2.103597 10.869119 5.935399 7 7 0 2.711639 12.476451 4.463110 8 7 0 -0.528919 7.361613 6.475421 9 7 0 3.815432 4.270357 11.915543 10 6 0 3.051746 11.688499 5.515754 11 6 0 1.465371 12.105479 4.226609 12 6 0 -0.144992 10.402893 5.142850 13 6 0 -0.085086 9.167211 4.201969 14 6 0 -1.387787 8.320199 4.370313 15 6 0 -1.375310 7.097881 3.445199 16 6 0 -1.519083 7.872600 5.797875 17 6 0 -2.201534 7.295843 8.059983 18 6 0 -0.887850 7.036259 7.763464 19 6 0 3.017118 4.742020 11.213144 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089548 6.420103 10.051926 22 6 0 0.857735 5.856865 10.892160 23 6 0 2.035653 5.320760 10.350528 24 6 0 2.253384 5.355754 8.965935 25 6 0 1.296604 5.918265 8.134722 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200301 9.326770 2.029631 28 6 0 1.345777 9.805293 0.735366 29 6 0 0.387846 10.604201 0.126934 30 6 0 -0.755477 10.928778 0.851347 31 6 0 -0.898596 10.448953 2.144233 32 1 0 4.022039 11.722467 5.992456 33 1 0 0.810981 12.491650 3.458172 34 1 0 0.855569 7.946880 5.349864 35 1 0 -2.243421 8.954069 4.123285 36 1 0 -2.739599 7.103067 8.977560 37 1 0 -0.985837 6.854455 10.483510 38 1 0 0.697928 5.836717 11.965260 39 1 0 3.166175 4.940323 8.551263 40 1 0 1.456529 5.940787 7.062117 41 1 0 1.970602 8.710541 2.476551 42 1 0 0.536255 10.961496 -0.886371 43 1 0 -1.537081 11.549960 0.426748 44 1 0 -0.973301 11.057943 4.870498 45 1 0 -0.280341 10.077081 6.175393 46 1 0 -0.495809 6.482831 3.648751 47 1 0 -2.271326 6.491204 3.599227 48 1 0 -1.345524 7.410959 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890313 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412412 3.864388 5.493188 2.824620 0.000000 6 N 5.910258 5.165140 6.057192 3.048399 1.349096 7 N 7.602414 5.281115 5.338797 4.407891 2.190356 8 N 2.553866 5.228753 7.397038 2.729889 4.346034 9 N 9.345298 12.619927 13.031491 8.923525 10.065973 10 C 7.191938 5.809730 5.924086 3.986395 2.080445 11 C 6.560650 3.977832 5.030826 3.744491 1.345030 12 C 4.052731 3.006708 5.793418 2.422943 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247552 17 C 1.715163 6.299907 9.521808 4.943127 5.870292 18 C 2.541923 6.308948 8.757194 4.029345 5.287237 19 C 8.184715 11.505389 12.141617 7.890483 9.068967 20 C 3.980243 7.582666 9.428239 4.687316 5.980281 21 C 4.700863 8.666018 10.766705 6.000064 6.952083 22 C 6.075454 9.886861 11.544486 6.878649 7.853973 23 C 6.760070 10.151441 11.118278 6.680707 7.907180 24 C 6.290420 9.249844 9.827570 5.533098 7.067660 25 C 4.973107 7.935838 8.912305 4.403717 6.056806 26 C 5.254104 2.376366 3.627590 2.356927 2.961217 27 C 6.423440 3.626838 2.351046 2.646227 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574778 29 C 7.847049 3.620508 2.355493 4.945424 5.050489 30 C 6.924629 2.347068 3.613778 4.796095 4.634354 31 C 5.592079 1.355991 4.072803 3.683832 3.627739 32 H 7.984314 6.884012 6.540489 4.705184 3.122399 33 H 6.735178 3.359730 4.835482 4.234699 2.133798 34 H 4.082473 4.770199 5.746513 0.978423 3.226005 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211836 10.601493 6.004569 6.788779 37 H 4.427232 8.675057 11.297778 6.503504 7.195608 38 H 6.777359 10.748088 12.584941 7.897609 8.693806 39 H 7.115854 9.693484 9.665392 5.728352 7.407719 40 H 4.910987 7.321465 7.920178 3.569737 5.583953 41 H 6.562220 4.515097 2.593322 2.247237 3.692668 42 H 8.885880 4.508840 2.598926 5.990174 6.013271 43 H 7.365881 2.559652 4.513849 5.766150 5.371836 44 H 4.112567 2.312553 6.123379 3.364487 2.072793 45 H 3.470337 3.842729 6.736313 2.720303 2.045498 46 H 4.222266 4.647415 5.539231 2.601402 5.140878 47 H 3.518842 4.380668 6.627277 3.931908 5.938105 48 H 4.645734 3.477143 4.927389 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418638 6.380610 0.000000 9 N 9.068416 11.139888 7.617360 0.000000 10 C 1.321541 1.358161 5.697724 9.826971 0.000000 11 C 2.203607 1.321642 5.615925 11.226381 2.086229 12 C 2.429332 3.594722 3.342533 9.958028 3.465685 13 C 3.269802 4.340615 2.936963 9.934407 4.233514 14 C 4.597417 5.838521 2.467392 10.020240 5.689194 15 C 5.703167 6.831420 3.157242 10.328864 6.705206 16 C 4.703387 6.393438 1.304071 8.880262 5.960969 17 C 5.984673 7.994714 2.304952 7.760335 7.305167 18 C 5.194361 7.310564 1.376132 6.856445 6.497380 19 C 8.138209 10.270233 6.471681 1.163244 8.984154 20 C 5.559814 7.790018 2.454844 5.389723 6.779436 21 C 6.445884 8.704072 3.724362 4.831495 7.628931 22 C 7.158515 9.412149 4.867716 3.508887 8.229664 23 C 7.090999 9.290994 5.075290 2.592341 8.059503 24 C 6.293153 8.437402 4.238790 3.509739 7.255673 25 C 5.477153 7.648062 2.858158 4.832670 6.575341 26 C 3.964578 4.233876 4.395560 11.256472 4.548121 27 C 4.295324 4.257517 5.159176 11.407782 4.599855 28 C 5.361563 4.785054 6.514160 12.717353 5.413770 29 C 6.062363 5.263816 7.187358 13.814385 6.108309 30 C 5.833134 5.240326 6.663798 13.698329 6.068675 31 C 4.854136 4.745707 5.331746 12.485016 5.339366 32 H 2.100447 2.150474 6.321513 9.521534 1.081604 33 H 3.231117 2.150031 6.100525 12.171422 3.146382 34 H 3.231084 4.974771 1.877824 8.086146 4.341707 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847952 8.886479 3.348828 7.721686 8.157816 37 H 6.807896 9.029030 4.065804 5.637417 8.021762 38 H 7.978734 10.218775 5.828275 3.489238 9.021083 39 H 6.566767 8.585617 4.881136 3.491242 7.400357 40 H 5.096729 7.144582 2.510969 5.648938 6.162155 41 H 4.079311 4.321763 4.904913 10.593074 4.390200 42 H 7.000117 5.970288 8.263761 14.812608 6.916895 43 H 6.638021 5.933147 7.425974 14.616239 6.853795 44 H 3.261437 3.969497 4.054147 10.892013 4.124919 45 H 2.523506 4.200100 2.743278 9.134699 3.759601 46 H 5.587950 6.846487 2.960307 9.582364 6.570375 47 H 6.615421 7.835778 3.473628 10.542386 7.682450 48 H 6.030450 6.810521 4.158381 11.272827 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160554 4.732101 4.781802 3.914735 4.692341 18 C 6.613923 4.330551 4.227248 3.662228 4.346128 19 C 10.268403 8.882166 8.852262 8.889932 9.229543 20 C 7.312351 5.297712 5.226335 4.916486 5.464770 21 C 8.287074 6.321765 6.462864 6.129969 6.764718 22 C 9.156635 7.397729 7.523693 7.324266 7.872982 23 C 9.157511 7.596262 7.556288 7.515288 7.904202 24 C 8.284984 6.770657 6.533836 6.570069 6.832346 25 C 7.320071 5.580446 5.285004 5.210184 5.524695 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552210 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784423 4.698678 29 C 4.496913 5.048154 4.346782 5.135737 5.139443 30 C 4.208228 4.366492 3.844374 4.425791 4.667765 31 C 3.559312 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593406 7.550278 33 H 1.080671 2.848672 3.522508 4.802872 5.820032 34 H 4.350575 2.660071 1.921381 2.476194 3.053747 35 H 4.867976 2.746271 2.170260 1.093125 2.158437 36 H 8.079445 5.685581 5.840667 4.953335 5.698099 37 H 8.528217 6.466922 6.754106 6.299298 7.053281 38 H 9.988647 8.252621 8.483748 8.258397 8.858910 39 H 8.540189 7.240219 6.881398 7.045742 7.166033 40 H 6.785544 5.114572 4.578956 4.582308 4.737117 41 H 3.852734 3.801177 2.722401 3.875239 3.838499 42 H 5.321139 6.093246 5.431090 6.189597 6.110982 43 H 4.874655 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204963 6.706513 27 C 4.869222 7.215420 6.517949 10.423899 7.311293 28 C 6.129577 8.516499 7.877232 11.756442 8.695976 29 C 6.577051 8.976824 8.524916 12.813363 9.496713 30 C 5.864424 8.200837 7.933888 12.644180 9.045525 31 C 4.513502 6.829044 6.574370 11.408200 7.713343 32 H 6.750065 7.912176 7.014558 8.774514 7.084406 33 H 5.677942 7.566261 7.154219 11.183174 8.003302 34 H 2.417685 4.136964 3.113551 7.022924 3.710321 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673415 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889912 7.112159 6.239023 9.652586 6.843387 42 H 7.644923 10.048371 9.604957 13.828768 10.569447 43 H 6.509402 8.763862 8.638425 13.543822 9.826003 44 H 3.362190 5.082791 4.954846 9.800177 6.064188 45 H 2.556704 3.870135 3.483910 8.044566 4.413732 46 H 2.756316 4.798901 4.170232 8.520042 5.051937 47 H 2.703364 4.533283 4.421760 9.433929 5.597708 48 H 3.435156 5.727178 5.397663 10.191036 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969129 9.001200 8.951523 7.851816 6.651569 27 C 8.629580 9.523761 9.272716 8.061654 6.992805 28 C 10.015885 10.908195 10.631947 9.400234 8.358341 29 C 10.781467 11.774892 11.625484 10.447696 9.322473 30 C 10.267535 11.364184 11.378696 10.293609 9.075452 31 C 8.911666 10.034849 10.111946 9.078065 7.825088 32 H 7.842163 8.271953 7.995022 7.246017 6.760626 33 H 9.008453 9.964273 10.021280 9.128909 8.081790 34 H 5.033257 5.923276 5.770246 4.663023 3.473503 35 H 6.797715 8.063963 8.383911 7.524651 6.151383 36 H 2.939978 4.261400 5.278702 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177814 8.955692 8.572886 7.310723 6.345548 42 H 11.860111 12.841122 12.662307 11.464764 10.363032 43 H 11.002492 12.152009 12.249440 11.209528 9.957843 44 H 7.009834 8.164822 8.485270 7.726517 6.497993 45 H 5.332673 6.430655 6.739300 6.041342 4.860193 46 H 6.416356 7.395328 7.257584 6.091043 4.863683 47 H 6.811940 7.961173 8.093212 7.110823 5.799061 48 H 7.819025 8.911514 8.890394 7.765934 6.489640 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422689 6.202816 6.990152 7.062974 33 H 3.023753 3.494104 3.862149 3.852098 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271916 8.291043 9.587808 10.018604 9.198269 37 H 8.272820 9.075220 10.448453 11.099832 10.460963 38 H 9.976798 10.542750 11.928110 12.766010 12.310993 39 H 8.078126 8.101683 9.384563 10.524635 10.513309 40 H 5.842191 6.070952 7.414475 8.425335 8.267206 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027122 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685964 4.787275 5.492698 5.259215 47 H 4.009713 4.749343 5.680521 6.003729 5.435137 48 H 2.665282 3.207410 3.967532 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428717 4.969358 4.922948 0.000000 35 H 2.821326 7.100269 4.720828 3.481762 0.000000 36 H 7.828065 8.716046 8.491589 5.176623 5.218849 37 H 9.081386 8.303369 9.184873 5.562238 6.814863 38 H 10.966959 9.020320 10.801456 6.945581 8.936777 39 H 9.376428 7.299143 9.407925 4.962584 8.061071 40 H 7.075010 6.415127 7.504596 2.705064 5.604126 41 H 3.371173 5.063762 4.074934 3.175281 4.530897 42 H 3.392059 7.749067 4.614315 6.934011 6.070669 43 H 2.137670 7.868335 3.948381 6.553170 4.571865 44 H 2.794454 5.162732 2.689580 3.640504 2.568622 45 H 4.095214 4.609907 3.795315 2.551381 3.053847 46 H 4.260979 7.304635 6.152229 2.619818 3.063715 47 H 4.434543 8.526436 6.747286 3.867971 2.518158 48 H 3.081186 7.766450 5.620254 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324946 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303758 4.963535 4.307103 0.000000 40 H 4.756817 4.301845 4.962572 2.478179 0.000000 41 H 8.187374 8.734815 9.995708 7.248867 5.381750 42 H 11.086741 12.184365 13.836688 11.499563 9.446317 43 H 9.712738 11.112610 13.068040 11.481100 9.189812 44 H 5.968988 7.012516 8.966039 8.252792 6.073925 45 H 4.769156 5.426133 7.242946 6.626425 4.572956 46 H 5.815108 6.862373 8.426553 6.310632 3.969446 47 H 5.433242 7.012687 8.901423 7.516270 5.117760 48 H 6.732370 8.112310 9.908608 8.019871 5.635959 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952278 4.506312 0.000000 45 H 4.540441 7.163626 6.065945 1.773425 0.000000 46 H 3.524192 6.456852 6.094370 4.759445 4.398747 47 H 4.917297 6.927237 6.016207 4.914886 4.843466 48 H 3.562545 5.190041 4.588580 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594728441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050754153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000023 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2234 1105. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000271 -0.000003097 -0.000001909 2 9 -0.000000524 -0.000001489 -0.000000877 3 9 0.000002205 0.000002848 0.000001371 4 8 0.000000687 0.000000791 0.000000392 5 7 -0.000002136 0.000000561 0.000000990 6 7 -0.000002352 0.000001537 0.000001388 7 7 -0.000002619 0.000002159 0.000002043 8 7 0.000000397 -0.000000928 -0.000000805 9 7 -0.000000017 0.000001785 0.000001077 10 6 -0.000002771 0.000002399 0.000002125 11 6 -0.000002437 0.000001206 0.000001434 12 6 -0.000001358 -0.000000300 0.000000071 13 6 0.000000030 -0.000000104 -0.000000109 14 6 0.000000795 -0.000001242 -0.000001043 15 6 0.000002337 -0.000001091 -0.000001246 16 6 0.000000498 -0.000001689 -0.000001105 17 6 -0.000000412 -0.000002695 -0.000001629 18 6 -0.000000023 -0.000001447 -0.000000966 19 6 0.000000257 0.000001072 0.000000982 20 6 -0.000000018 -0.000000813 -0.000000547 21 6 -0.000000776 -0.000001252 -0.000000642 22 6 -0.000000933 -0.000000527 -0.000000172 23 6 0.000000001 0.000000536 0.000000268 24 6 0.000000793 0.000000998 0.000000346 25 6 0.000000689 0.000000367 0.000000011 26 6 0.000000581 0.000000229 0.000000083 27 6 0.000001204 0.000001391 0.000000664 28 6 0.000001495 0.000001818 0.000000782 29 6 0.000001220 0.000001038 0.000000445 30 6 0.000000512 -0.000000052 -0.000000148 31 6 0.000000247 -0.000000421 -0.000000369 32 1 -0.000003056 0.000003060 0.000002662 33 1 -0.000002314 0.000000829 0.000000982 34 1 0.000000576 0.000000460 0.000000158 35 1 0.000000376 -0.000001975 -0.000001348 36 1 -0.000000768 -0.000003306 -0.000002016 37 1 -0.000001365 -0.000002137 -0.000001051 38 1 -0.000001329 -0.000000963 -0.000000281 39 1 0.000001391 0.000001847 0.000000898 40 1 0.000001346 0.000000672 0.000000146 41 1 0.000001517 0.000001967 0.000000956 42 1 0.000001452 0.000001385 0.000000588 43 1 0.000000217 -0.000000641 -0.000000465 44 1 -0.000001845 -0.000001008 -0.000000213 45 1 -0.000001725 -0.000000681 -0.000000076 46 1 0.000002772 -0.000000366 -0.000000851 47 1 0.000002789 -0.000001875 -0.000001840 48 1 0.000002667 -0.000000857 -0.000001155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001389 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 0.000000047 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= 4.59D-11 DEPred=-1.15D-11 R=-3.98D+00 Trust test=-3.98D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -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 0.00281 0.00319 0.00428 0.00789 Eigenvalues --- 0.00862 0.00988 0.01457 0.01567 0.01652 Eigenvalues --- 0.01808 0.01899 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02171 0.02178 0.02193 Eigenvalues --- 0.02196 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02237 0.02242 0.02262 0.02286 0.02441 Eigenvalues --- 0.02482 0.02563 0.03162 0.03358 0.04600 Eigenvalues --- 0.04800 0.04857 0.05159 0.05494 0.05549 Eigenvalues --- 0.05640 0.06029 0.06387 0.06703 0.06910 Eigenvalues --- 0.07655 0.08460 0.08482 0.09413 0.12505 Eigenvalues --- 0.15074 0.15649 0.15740 0.15916 0.15988 Eigenvalues --- 0.15997 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16016 0.16059 0.16153 0.16856 0.18464 Eigenvalues --- 0.19336 0.20207 0.20706 0.22022 0.22136 Eigenvalues --- 0.22629 0.22967 0.23415 0.23626 0.23935 Eigenvalues --- 0.24336 0.24728 0.24932 0.24975 0.25002 Eigenvalues --- 0.25168 0.25531 0.25780 0.25851 0.26882 Eigenvalues --- 0.27887 0.29404 0.30168 0.30307 0.30492 Eigenvalues --- 0.31664 0.33334 0.34406 0.34478 0.34535 Eigenvalues --- 0.34644 0.34707 0.34927 0.34982 0.35303 Eigenvalues --- 0.35360 0.35388 0.35428 0.35436 0.35454 Eigenvalues --- 0.35725 0.35939 0.35949 0.36528 0.37126 Eigenvalues --- 0.40337 0.41221 0.41957 0.42188 0.42315 Eigenvalues --- 0.43078 0.43783 0.45371 0.46176 0.46491 Eigenvalues --- 0.46637 0.46971 0.47006 0.47126 0.47434 Eigenvalues --- 0.47801 0.47925 0.49099 0.50118 0.52271 Eigenvalues --- 0.52651 0.53907 0.54232 0.55846 0.59399 Eigenvalues --- 0.64315 0.67602 1.26192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.85386073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58662004D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 -0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94252 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.253526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995853 7.981718 6.703364 2 9 0 -2.019123 10.795494 2.824711 3 9 0 2.458090 9.483300 0.049511 4 8 0 1.048856 8.394399 4.501522 5 7 0 1.084620 11.154926 5.098721 6 7 0 2.103598 10.869118 5.935416 7 7 0 2.711677 12.476416 4.463105 8 7 0 -0.528919 7.361625 6.475426 9 7 0 3.815440 4.270374 11.915547 10 6 0 3.051761 11.688480 5.515768 11 6 0 1.465406 12.105456 4.226598 12 6 0 -0.144986 10.402903 5.142849 13 6 0 -0.085088 9.167219 4.201970 14 6 0 -1.387791 8.320212 4.370317 15 6 0 -1.375322 7.097894 3.445202 16 6 0 -1.519084 7.872609 5.797880 17 6 0 -2.201540 7.295832 8.059980 18 6 0 -0.887853 7.036260 7.763465 19 6 0 3.017125 4.742035 11.213147 20 6 0 0.112477 6.452951 8.663846 21 6 0 -0.089578 6.420045 10.051922 22 6 0 0.857707 5.856811 10.892155 23 6 0 2.035658 5.320771 10.350531 24 6 0 2.253418 5.355825 8.965943 25 6 0 1.296635 5.918332 8.134731 26 6 0 0.059694 9.645615 2.766265 27 6 0 1.200288 9.326759 2.029623 28 6 0 1.345760 9.805274 0.735355 29 6 0 0.387833 10.604187 0.126925 30 6 0 -0.755483 10.928777 0.851343 31 6 0 -0.898599 10.448960 2.144233 32 1 0 4.022050 11.722444 5.992480 33 1 0 0.811029 12.491623 3.458147 34 1 0 0.855567 7.946888 5.349864 35 1 0 -2.243423 8.954085 4.123294 36 1 0 -2.739609 7.103049 8.977554 37 1 0 -0.985894 6.854345 10.483504 38 1 0 0.697876 5.836615 11.965251 39 1 0 3.166234 4.940445 8.551276 40 1 0 1.456584 5.940897 7.062130 41 1 0 1.970587 8.710526 2.476541 42 1 0 0.536238 10.961476 -0.886383 43 1 0 -1.537086 11.549963 0.426746 44 1 0 -0.973289 11.057960 4.870497 45 1 0 -0.280339 10.077091 6.175391 46 1 0 -0.495821 6.482842 3.648749 47 1 0 -2.271338 6.491218 3.599237 48 1 0 -1.345543 7.410972 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890326 0.000000 3 F 8.733499 5.428538 0.000000 4 O 4.623644 4.241397 4.795003 0.000000 5 N 5.412429 3.864393 5.493204 2.824612 0.000000 6 N 5.910264 5.165146 6.057230 3.048404 1.349096 7 N 7.602432 5.281127 5.338808 4.407869 2.190356 8 N 2.553866 5.228755 7.397034 2.729889 4.346027 9 N 9.345300 12.619929 13.031493 8.923526 10.065959 10 C 7.191947 5.809739 5.924123 3.986388 2.080445 11 C 6.560672 3.977842 5.030823 3.744469 1.345030 12 C 4.052750 3.006706 5.793424 2.422942 1.442018 13 C 4.016831 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985717 5.900249 2.441305 3.831317 15 C 3.744714 3.804174 5.649418 2.945060 5.024435 16 C 1.735699 4.199170 7.173283 2.923547 4.247552 17 C 1.715163 6.299917 9.521806 4.943132 5.870307 18 C 2.541923 6.308954 8.757193 4.029349 5.287241 19 C 8.184717 11.505390 12.141618 7.890484 9.068955 20 C 3.980243 7.582670 9.428238 4.687319 5.980279 21 C 4.700861 8.666041 10.766725 6.000087 6.952124 22 C 6.075454 9.886880 11.544505 6.878669 7.854005 23 C 6.760072 10.151443 11.118278 6.680708 7.907170 24 C 6.290423 9.249829 9.827548 5.533078 7.067606 25 C 4.973111 7.935822 8.912281 4.403692 6.056750 26 C 5.254109 2.376366 3.627589 2.356926 2.961223 27 C 6.423441 3.626838 2.351045 2.646226 3.574205 28 C 7.602110 4.082693 1.345856 4.032708 4.574792 29 C 7.847051 3.620509 2.355493 4.945423 5.050503 30 C 6.924634 2.347068 3.613778 4.796094 4.634366 31 C 5.592086 1.355991 4.072802 3.683832 3.627747 32 H 7.984319 6.884022 6.540537 4.705180 3.122399 33 H 6.735208 3.359740 4.835454 4.234671 2.133798 34 H 4.082476 4.770199 5.746511 0.978423 3.225995 35 H 2.858043 2.264380 6.243397 3.360864 4.107436 36 H 2.451461 7.211846 10.601492 6.004574 6.788798 37 H 4.427230 8.675098 11.297816 6.503544 7.195687 38 H 6.777357 10.748118 12.584973 7.897639 8.693862 39 H 7.115858 9.693455 9.665351 5.728315 7.407633 40 H 4.910993 7.321432 7.920130 3.569681 5.583854 41 H 6.562219 4.515097 2.593322 2.247236 3.692676 42 H 8.885881 4.508840 2.598926 5.990174 6.013287 43 H 7.365888 2.559652 4.513849 5.766150 5.371848 44 H 4.112594 2.312552 6.123383 3.364487 2.072795 45 H 3.470355 3.842724 6.736319 2.720303 2.045497 46 H 4.222258 4.647414 5.539210 2.601403 5.140873 47 H 3.518823 4.380673 6.627262 3.931909 5.938104 48 H 4.645724 3.477142 4.927375 3.335232 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418627 6.380594 0.000000 9 N 9.068395 11.139852 7.617362 0.000000 10 C 1.321541 1.358160 5.697709 9.826936 0.000000 11 C 2.203606 1.321642 5.615914 11.226358 2.086229 12 C 2.429331 3.594723 3.342534 9.958027 3.465684 13 C 3.269808 4.340608 2.936964 9.934409 4.233515 14 C 4.597418 5.838517 2.467393 10.020243 5.689192 15 C 5.703173 6.831412 3.157247 10.328873 6.705206 16 C 4.703383 6.393434 1.304071 8.880264 5.960963 17 C 5.984677 7.994727 2.304952 7.760337 7.305172 18 C 5.194357 7.310560 1.376133 6.856447 6.497372 19 C 8.138189 10.270200 6.471683 1.163244 8.984120 20 C 5.559804 7.790005 2.454844 5.389725 6.779420 21 C 6.445921 8.704110 3.724368 4.831495 7.628965 22 C 7.158543 9.412176 4.867720 3.508888 8.229689 23 C 7.090981 9.290965 5.075291 2.592341 8.059474 24 C 6.293087 8.437320 4.238787 3.509740 7.255589 25 C 5.477085 7.647983 2.858153 4.832671 6.575260 26 C 3.964596 4.233877 4.395560 11.256473 4.548134 27 C 4.295353 4.257519 5.159174 11.407784 4.599878 28 C 5.361596 4.785065 6.514158 12.717355 5.413802 29 C 6.062393 5.263834 7.187357 13.814386 6.108341 30 C 5.833155 5.240344 6.663798 13.698331 6.068700 31 C 4.854152 4.745718 5.331747 12.485017 5.339382 32 H 2.100447 2.150474 6.321495 9.521489 1.081604 33 H 3.231117 2.150031 6.100517 12.171402 3.146382 34 H 3.231080 4.974747 1.877825 8.086148 4.341693 35 H 5.084066 6.088949 3.317827 10.925482 6.120039 36 H 6.847958 8.886497 3.348829 7.721691 8.157825 37 H 6.807971 9.029115 4.065815 5.637415 8.021840 38 H 7.978788 10.218833 5.828282 3.489238 9.021138 39 H 6.566665 8.585489 4.881130 3.491244 7.400229 40 H 5.096614 7.144452 2.510958 5.648938 6.162023 41 H 4.079341 4.321756 4.904910 10.593076 4.390222 42 H 7.000149 5.970310 8.263759 14.812610 6.916931 43 H 6.638040 5.933169 7.425975 14.616240 6.853820 44 H 3.261433 3.969504 4.054152 10.892014 4.124919 45 H 2.523499 4.200100 2.743277 9.134700 3.759596 46 H 5.587955 6.846469 2.960314 9.582376 6.570370 47 H 6.615422 7.835770 3.473629 10.542392 7.682448 48 H 6.030461 6.810516 4.158386 11.272838 6.881271 11 12 13 14 15 11 C 0.000000 12 C 2.516261 0.000000 13 C 3.322331 1.554270 0.000000 14 C 4.742306 2.545382 1.562944 0.000000 15 C 5.809991 3.913925 2.553332 1.532989 0.000000 16 C 5.412310 2.952896 2.505850 1.501839 2.481117 17 C 7.160573 4.732120 4.781809 3.914735 4.692333 18 C 6.613926 4.330562 4.227253 3.662229 4.346127 19 C 10.268382 8.882166 8.852264 8.889934 9.229551 20 C 7.312346 5.297718 5.226339 4.916487 5.464772 21 C 8.287115 6.321805 6.462888 6.129977 6.764714 22 C 9.156666 7.397761 7.523713 7.324273 7.872980 23 C 9.157494 7.596263 7.556291 7.515291 7.904208 24 C 8.284919 6.770626 6.533818 6.570066 6.832359 25 C 7.320007 5.580413 5.284982 5.210180 5.524708 26 C 3.187384 2.502704 1.520221 2.534737 3.001851 27 C 3.552203 3.558093 2.529177 3.631824 3.688560 28 C 4.182575 4.691000 3.804189 4.784419 4.698666 29 C 4.496920 5.048158 4.346782 5.135733 5.139432 30 C 4.208238 4.366494 3.844375 4.425789 4.667759 31 C 3.559318 3.092208 2.557135 3.118707 3.626214 32 H 3.130730 4.452780 5.157876 6.593404 7.550279 33 H 1.080671 2.848673 3.522494 4.802868 5.820018 34 H 4.350554 2.660069 1.921380 2.476194 3.053751 35 H 4.867980 2.746271 2.170259 1.093125 2.158437 36 H 8.079469 5.685602 5.840675 4.953335 5.698089 37 H 8.528301 6.466992 6.754147 6.299312 7.053273 38 H 9.988706 8.252671 8.483779 8.258407 8.858906 39 H 8.540085 7.240165 6.881364 7.045734 7.166052 40 H 6.785434 5.114504 4.578910 4.582298 4.737140 41 H 3.852721 3.801182 2.722402 3.875233 3.838488 42 H 5.321148 6.093251 5.431090 6.189593 6.110970 43 H 4.874669 5.049289 4.694473 5.099543 5.381279 44 H 2.731133 1.090579 2.193338 2.813762 4.227909 45 H 3.310542 1.091154 2.181830 2.751612 4.186709 46 H 5.982818 4.209785 2.771395 2.166148 1.092356 47 H 6.773220 4.712259 3.507699 2.172657 1.092990 48 H 5.769077 4.233849 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726759 6.610506 5.693208 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717023 3.032361 2.500799 3.716956 1.403091 22 C 5.971953 4.410328 3.771841 2.451294 2.424070 23 C 6.314642 5.205894 4.264121 1.429097 2.797385 24 C 5.531962 4.942777 3.759973 2.451512 2.424577 25 C 4.148295 3.760362 2.481852 3.717580 1.402858 26 C 3.850555 6.217562 5.716519 10.204965 6.706515 27 C 4.869219 7.215422 6.517949 10.423900 7.311294 28 C 6.129574 8.516500 7.877232 11.756443 8.695977 29 C 6.577049 8.976827 8.524917 12.813364 9.496714 30 C 5.864424 8.200843 7.933892 12.644181 9.045527 31 C 4.513504 6.829051 6.574375 11.408202 7.713346 32 H 6.750056 7.912175 7.014545 8.774471 7.084384 33 H 5.677946 7.566286 7.154226 11.183156 8.003301 34 H 2.417686 4.136968 3.113555 7.022926 3.710324 35 H 2.120965 4.271892 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611524 2.942012 37 H 4.824544 2.747030 2.727878 4.584581 2.163028 38 H 6.862701 5.078097 4.648515 2.672579 3.409082 39 H 6.175029 5.882365 4.631274 2.673417 3.409659 40 H 3.766223 4.026589 2.681058 4.593854 2.152746 41 H 4.889908 7.112158 6.239023 9.652587 6.843387 42 H 7.644921 10.048373 9.604958 13.828769 10.569448 43 H 6.509403 8.763869 8.638430 13.543823 9.826006 44 H 3.362200 5.082815 4.954860 9.800179 6.064197 45 H 2.556706 3.870154 3.483921 8.044567 4.413740 46 H 2.756317 4.798895 4.170234 8.520053 5.051942 47 H 2.703361 4.533267 4.421753 9.433934 5.597706 48 H 3.435155 5.727171 5.397663 10.191046 6.503887 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969152 9.001220 8.951525 7.851798 6.651548 27 C 8.629602 9.523780 9.272717 8.061633 6.992782 28 C 10.015907 10.908215 10.631948 9.400213 8.358319 29 C 10.781490 11.774911 11.625486 10.447676 9.322452 30 C 10.267558 11.364204 11.378698 10.293591 9.075433 31 C 8.911690 10.034869 10.111949 9.078048 7.825069 32 H 7.842193 8.271973 7.994984 7.245921 6.760536 33 H 9.008497 9.964306 10.021267 9.128850 8.081733 34 H 5.033279 5.923295 5.770248 4.663005 3.473480 35 H 6.797723 8.063969 8.383912 7.524646 6.151377 36 H 2.939970 4.261396 5.278708 5.289919 4.290125 37 H 1.085477 2.135634 3.391062 3.878362 3.406287 38 H 2.149722 1.085122 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177834 8.955711 8.572886 7.310701 6.345523 42 H 11.860133 12.841142 12.662308 11.464744 10.363011 43 H 11.002515 12.152029 12.249442 11.209511 9.957825 44 H 7.009876 8.164856 8.485274 7.726491 6.497966 45 H 5.332717 6.430690 6.739303 6.041312 4.860158 46 H 6.416354 7.395329 7.257594 6.091062 4.863702 47 H 6.811922 7.961160 8.093215 7.110842 5.799081 48 H 7.819024 8.911516 8.890402 7.765947 6.489652 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444984 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397609 1.386460 32 H 5.515609 5.422719 6.202857 6.990191 7.063004 33 H 3.023734 3.494076 3.862124 3.852084 3.419338 34 H 3.192816 3.612046 4.998758 5.878699 5.632392 35 H 2.761175 4.047406 5.008481 5.061354 4.101102 36 H 7.271922 8.291045 9.587810 10.018607 9.198274 37 H 8.272860 9.075259 10.448492 11.099872 10.461004 38 H 9.976829 10.542781 11.928142 12.766042 12.311025 39 H 8.078092 8.101645 9.384525 10.524598 10.513275 40 H 5.842148 6.070904 7.414430 8.425293 8.267167 41 H 2.147055 1.082977 2.149561 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903734 4.955808 4.027124 45 H 3.453105 4.465719 5.684371 6.108046 5.412635 46 H 3.330241 3.685949 4.787258 5.492683 5.259205 47 H 4.009710 4.749334 5.680509 6.003719 5.435132 48 H 2.665279 3.207402 3.967520 4.284904 3.887960 31 32 33 34 35 31 C 0.000000 32 H 6.375230 0.000000 33 H 2.970130 4.162347 0.000000 34 H 4.428717 4.969344 4.922925 0.000000 35 H 2.821327 7.100269 4.720834 3.481762 0.000000 36 H 7.828072 8.716048 8.491620 5.176629 5.218848 37 H 9.081427 8.303444 9.184959 5.562273 6.814878 38 H 10.966990 9.020372 10.801517 6.945608 8.936787 39 H 9.376396 7.298998 9.407829 4.962551 8.061062 40 H 7.074972 6.414986 7.504495 2.705009 5.604115 41 H 3.371173 5.063791 4.074901 3.175279 4.530893 42 H 3.392059 7.749111 4.614304 6.934010 6.070667 43 H 2.137670 7.868363 3.948387 6.553170 4.571866 44 H 2.794455 5.162731 2.689594 3.640505 2.568627 45 H 4.095213 4.609901 3.795321 2.551380 3.053842 46 H 4.260973 7.304633 6.152206 2.619824 3.063714 47 H 4.434542 8.526434 6.747277 3.867973 2.518159 48 H 3.081182 7.766460 5.620238 3.720721 2.482529 36 37 38 39 40 36 H 0.000000 37 H 2.324921 0.000000 38 H 4.727208 2.463013 0.000000 39 H 6.303773 4.963535 4.307103 0.000000 40 H 4.756835 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734852 9.995738 7.248826 5.381697 42 H 11.086743 12.184405 13.836721 11.499526 9.446274 43 H 9.712745 11.112651 13.068072 11.481068 9.189777 44 H 5.969013 7.012588 8.966091 8.252743 6.073867 45 H 4.769177 5.426208 7.242998 6.626373 4.572888 46 H 5.815101 6.862365 8.426549 6.310658 3.969478 47 H 5.433223 7.012657 8.901401 7.516301 5.117801 48 H 6.732360 8.112307 9.908608 8.019888 5.635977 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461824 5.952281 4.506313 0.000000 45 H 4.540447 7.163630 6.065945 1.773424 0.000000 46 H 3.524175 6.456836 6.094362 4.759448 4.398747 47 H 4.917286 6.927227 6.016205 4.914892 4.843463 48 H 3.562538 5.190028 4.588573 4.421628 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328332 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9591766251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9047792224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000038 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2432 95. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000191 -0.000003109 -0.000002037 2 9 -0.000000332 -0.000001564 -0.000000955 3 9 0.000002291 0.000002858 0.000001297 4 8 0.000000616 0.000000802 0.000000205 5 7 -0.000002012 0.000001156 0.000000752 6 7 -0.000002079 0.000001400 0.000001637 7 7 -0.000003181 0.000002582 0.000002276 8 7 0.000000320 -0.000000859 -0.000000582 9 7 0.000000008 0.000001789 0.000001102 10 6 -0.000002662 0.000001910 0.000002022 11 6 -0.000002299 0.000000965 0.000001159 12 6 -0.000001624 -0.000000692 0.000000049 13 6 0.000000331 0.000000029 -0.000000193 14 6 0.000000748 -0.000001424 -0.000000870 15 6 0.000002425 -0.000000965 -0.000001107 16 6 0.000000395 -0.000001633 -0.000001277 17 6 -0.000000456 -0.000002604 -0.000001736 18 6 0.000000097 -0.000001600 -0.000000958 19 6 0.000000040 0.000001170 0.000000759 20 6 0.000000022 -0.000000821 -0.000000397 21 6 -0.000000754 -0.000001199 -0.000000823 22 6 -0.000000459 -0.000000691 -0.000000290 23 6 -0.000000200 0.000000638 0.000000359 24 6 0.000000721 0.000000960 0.000000519 25 6 0.000000732 0.000000262 0.000000132 26 6 0.000000470 0.000000319 0.000000090 27 6 0.000001349 0.000001419 0.000000548 28 6 0.000001413 0.000001729 0.000001065 29 6 0.000001242 0.000001112 0.000000323 30 6 0.000000572 -0.000000068 -0.000000185 31 6 -0.000000018 -0.000000395 -0.000000114 32 1 -0.000003025 0.000003107 0.000002666 33 1 -0.000002252 0.000000760 0.000001090 34 1 0.000000498 0.000000419 0.000000342 35 1 0.000000353 -0.000001905 -0.000001369 36 1 -0.000000681 -0.000003338 -0.000001950 37 1 -0.000001391 -0.000002044 -0.000001048 38 1 -0.000001314 -0.000000910 -0.000000327 39 1 0.000001312 0.000001811 0.000000920 40 1 0.000001296 0.000000633 0.000000106 41 1 0.000001485 0.000001993 0.000000926 42 1 0.000001437 0.000001396 0.000000591 43 1 0.000000203 -0.000000641 -0.000000480 44 1 -0.000001860 -0.000000968 -0.000000361 45 1 -0.000001733 -0.000000617 0.000000042 46 1 0.000002732 -0.000000374 -0.000000872 47 1 0.000002753 -0.000001932 -0.000001874 48 1 0.000002666 -0.000000868 -0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003338 RMS 0.000001391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000076 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= -5.50D-11 DEPred=-2.25D-11 R= 2.44D+00 Trust test= 2.44D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 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 --- 0.00245 0.00314 0.00339 0.00461 0.00752 Eigenvalues --- 0.00869 0.00990 0.01462 0.01566 0.01651 Eigenvalues --- 0.01808 0.01899 0.02044 0.02064 0.02124 Eigenvalues --- 0.02137 0.02154 0.02171 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02225 0.02231 Eigenvalues --- 0.02238 0.02242 0.02268 0.02285 0.02437 Eigenvalues --- 0.02484 0.02569 0.03171 0.03359 0.04598 Eigenvalues --- 0.04804 0.04872 0.05161 0.05486 0.05545 Eigenvalues --- 0.05641 0.06032 0.06431 0.06695 0.06938 Eigenvalues --- 0.07536 0.08459 0.08481 0.09406 0.12479 Eigenvalues --- 0.14946 0.15636 0.15700 0.15907 0.15988 Eigenvalues --- 0.15997 0.16001 0.16003 0.16004 0.16013 Eigenvalues --- 0.16016 0.16059 0.16143 0.16818 0.18460 Eigenvalues --- 0.19319 0.20183 0.20807 0.22015 0.22121 Eigenvalues --- 0.22650 0.22966 0.23410 0.23633 0.23927 Eigenvalues --- 0.24323 0.24725 0.24928 0.24972 0.24998 Eigenvalues --- 0.25168 0.25518 0.25768 0.25847 0.26855 Eigenvalues --- 0.27869 0.29405 0.30171 0.30290 0.30469 Eigenvalues --- 0.31577 0.33334 0.34397 0.34474 0.34531 Eigenvalues --- 0.34642 0.34706 0.34928 0.34974 0.35303 Eigenvalues --- 0.35360 0.35388 0.35429 0.35434 0.35454 Eigenvalues --- 0.35723 0.35937 0.35949 0.36525 0.37132 Eigenvalues --- 0.40245 0.41219 0.42034 0.42094 0.42309 Eigenvalues --- 0.43032 0.43718 0.45368 0.46166 0.46451 Eigenvalues --- 0.46656 0.46962 0.47023 0.47121 0.47427 Eigenvalues --- 0.47803 0.47918 0.49045 0.50082 0.52200 Eigenvalues --- 0.52668 0.53953 0.54221 0.55820 0.59399 Eigenvalues --- 0.64171 0.67583 1.26146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.15788971D-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= 2.44688230D-03 Quartic linear search produced a step of -0.15163. Iteration 1 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 -0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 -0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 -0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 -0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 -0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 -0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 -0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 -0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 -0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 -0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 -0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 -0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 -0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 -0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 -0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 -0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 -0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 -0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 -0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 -0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 -0.00000 0.00000 0.00000 1.78440 A8 1.96157 0.00000 -0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 -0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 -0.00000 -0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 -0.00000 -0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94252 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 -0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 -0.00000 -0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91712 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 -0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91084 -0.00000 -0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 -0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 -0.00000 0.00000 0.00000 1.93941 A28 1.91428 -0.00000 -0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 -0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 -0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 -0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 -0.00000 -0.00000 -0.00000 1.89260 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0.00480 0.00000 -0.00000 0.00000 0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03180 D103 0.00086 0.00000 -0.00000 0.00000 0.00000 0.00086 D104 3.13586 -0.00000 -0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 -0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 -0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 -0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 -0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 -0.00000 0.00000 0.00000 0.00033 D121 3.13095 -0.00000 -0.00000 0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 -0.00000 0.00000 -0.00000 -0.00971 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 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.728969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981725 6.703364 2 9 0 -2.019125 10.795489 2.824709 3 9 0 2.458093 9.483309 0.049511 4 8 0 1.048856 8.394396 4.501519 5 7 0 1.084617 11.154921 5.098725 6 7 0 2.103591 10.869113 5.935424 7 7 0 2.711676 12.476412 4.463117 8 7 0 -0.528920 7.361621 6.475422 9 7 0 3.815441 4.270377 11.915545 10 6 0 3.051757 11.688474 5.515780 11 6 0 1.465407 12.105451 4.226602 12 6 0 -0.144989 10.402898 5.142847 13 6 0 -0.085089 9.167215 4.201967 14 6 0 -1.387792 8.320207 4.370314 15 6 0 -1.375324 7.097890 3.445199 16 6 0 -1.519084 7.872606 5.797877 17 6 0 -2.201536 7.295843 8.059982 18 6 0 -0.887851 7.036262 7.763464 19 6 0 3.017126 4.742037 11.213145 20 6 0 0.112479 6.452954 8.663845 21 6 0 -0.089574 6.420053 10.051921 22 6 0 0.857712 5.856819 10.892155 23 6 0 2.035659 5.320773 10.350529 24 6 0 2.253416 5.355821 8.965941 25 6 0 1.296634 5.918328 8.134729 26 6 0 0.059693 9.645614 2.766263 27 6 0 1.200289 9.326761 2.029622 28 6 0 1.345762 9.805279 0.735355 29 6 0 0.387834 10.604192 0.126926 30 6 0 -0.755484 10.928779 0.851343 31 6 0 -0.898600 10.448958 2.144231 32 1 0 4.022043 11.722439 5.992497 33 1 0 0.811034 12.491617 3.458149 34 1 0 0.855566 7.946885 5.349862 35 1 0 -2.243424 8.954081 4.123291 36 1 0 -2.739603 7.103067 8.977559 37 1 0 -0.985887 6.854357 10.483503 38 1 0 0.697884 5.836628 11.965251 39 1 0 3.166229 4.940435 8.551274 40 1 0 1.456580 5.940889 7.062128 41 1 0 1.970588 8.710528 2.476539 42 1 0 0.536240 10.961484 -0.886381 43 1 0 -1.537087 11.549964 0.426746 44 1 0 -0.973291 11.057956 4.870491 45 1 0 -0.280346 10.077086 6.175388 46 1 0 -0.495822 6.482839 3.648743 47 1 0 -2.271339 6.491213 3.599235 48 1 0 -1.345548 7.410968 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733499 5.428538 0.000000 4 O 4.623642 4.241397 4.795004 0.000000 5 N 5.412417 3.864396 5.493203 2.824612 0.000000 6 N 5.910249 5.165149 6.057235 3.048405 1.349096 7 N 7.602419 5.281133 5.338809 4.407869 2.190356 8 N 2.553866 5.228754 7.397036 2.729889 4.346024 9 N 9.345300 12.619927 13.031493 8.923526 10.065952 10 C 7.191933 5.809744 5.924127 3.986388 2.080445 11 C 6.560662 3.977848 5.030819 3.744466 1.345030 12 C 4.052740 3.006705 5.793423 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441305 3.831317 15 C 3.744718 3.804172 5.649425 2.945061 5.024436 16 C 1.735699 4.199168 7.173285 2.923546 4.247548 17 C 1.715163 6.299911 9.521806 4.943129 5.870292 18 C 2.541923 6.308951 8.757194 4.029347 5.287231 19 C 8.184717 11.505389 12.141619 7.890484 9.068947 20 C 3.980243 7.582668 9.428239 4.687318 5.980270 21 C 4.700861 8.666037 10.766724 6.000084 6.952112 22 C 6.075453 9.886877 11.544504 6.878666 7.853993 23 C 6.760072 10.151441 11.118279 6.680708 7.907162 24 C 6.290423 9.249829 9.827552 5.533079 7.067603 25 C 4.973111 7.935822 8.912285 4.403693 6.056746 26 C 5.254107 2.376366 3.627589 2.356927 2.961225 27 C 6.423440 3.626838 2.351045 2.646227 3.574205 28 C 7.602110 4.082693 1.345856 4.032708 4.574792 29 C 7.847050 3.620509 2.355493 4.945424 5.050504 30 C 6.924631 2.347068 3.613778 4.796095 4.634368 31 C 5.592082 1.355991 4.072803 3.683832 3.627749 32 H 7.984303 6.884027 6.540545 4.705181 3.122399 33 H 6.735200 3.359747 4.835445 4.234667 2.133798 34 H 4.082474 4.770199 5.746513 0.978423 3.225993 35 H 2.858041 2.264378 6.243399 3.360864 4.107435 36 H 2.451461 7.211839 10.601491 6.004571 6.788780 37 H 4.427230 8.675093 11.297813 6.503540 7.195671 38 H 6.777357 10.748114 12.584970 7.897636 8.693848 39 H 7.115858 9.693457 9.665357 5.728318 7.407634 40 H 4.910993 7.321433 7.920136 3.569685 5.583855 41 H 6.562219 4.515097 2.593321 2.247237 3.692676 42 H 8.885880 4.508840 2.598926 5.990175 6.013288 43 H 7.365884 2.559652 4.513849 5.766150 5.371850 44 H 4.112587 2.312549 6.123378 3.364487 2.072794 45 H 3.470340 3.842721 6.736319 2.720306 2.045497 46 H 4.222264 4.647412 5.539215 2.601404 5.140874 47 H 3.518829 4.380672 6.627270 3.931909 5.938104 48 H 4.645726 3.477140 4.927385 3.335235 5.216813 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418621 6.380590 0.000000 9 N 9.068384 11.139838 7.617362 0.000000 10 C 1.321541 1.358160 5.697703 9.826921 0.000000 11 C 2.203607 1.321642 5.615911 11.226348 2.086229 12 C 2.429331 3.594723 3.342533 9.958025 3.465684 13 C 3.269809 4.340609 2.936964 9.934408 4.233516 14 C 4.597417 5.838517 2.467393 10.020243 5.689192 15 C 5.703174 6.831414 3.157247 10.328874 6.705207 16 C 4.703376 6.393430 1.304070 8.880264 5.960957 17 C 5.984657 7.994710 2.304951 7.760337 7.305153 18 C 5.194343 7.310548 1.376132 6.856446 6.497358 19 C 8.138178 10.270187 6.471683 1.163244 8.984106 20 C 5.559790 7.789993 2.454844 5.389724 6.779405 21 C 6.445902 8.704092 3.724368 4.831495 7.628945 22 C 7.158525 9.412158 4.867720 3.508887 8.229668 23 C 7.090969 9.290952 5.075291 2.592341 8.059459 24 C 6.293081 8.437312 4.238787 3.509740 7.255581 25 C 5.477079 7.647976 2.858153 4.832671 6.575252 26 C 3.964600 4.233881 4.395561 11.256473 4.548139 27 C 4.295357 4.257522 5.159175 11.407784 4.599883 28 C 5.361601 4.785068 6.514159 12.717355 5.413807 29 C 6.062397 5.263840 7.187358 13.814386 6.108347 30 C 5.833160 5.240351 6.663799 13.698330 6.068706 31 C 4.854156 4.745724 5.331747 12.485016 5.339388 32 H 2.100447 2.150474 6.321488 9.521471 1.081604 33 H 3.231117 2.150031 6.100515 12.171393 3.146382 34 H 3.231078 4.974744 1.877824 8.086147 4.341690 35 H 5.084064 6.088950 3.317827 10.925482 6.120038 36 H 6.847935 8.886476 3.348829 7.721690 8.157801 37 H 6.807949 9.029093 4.065815 5.637415 8.021816 38 H 7.978767 10.218811 5.828282 3.489238 9.021114 39 H 6.566665 8.585487 4.881130 3.491243 7.400227 40 H 5.096614 7.144451 2.510958 5.648938 6.162022 41 H 4.079345 4.321757 4.904912 10.593076 4.390224 42 H 7.000154 5.970315 8.263760 14.812610 6.916937 43 H 6.638044 5.933177 7.425975 14.616239 6.853826 44 H 3.261433 3.969503 4.054154 10.892014 4.124919 45 H 2.523499 4.200100 2.743275 9.134700 3.759596 46 H 5.587956 6.846471 2.960316 9.582379 6.570371 47 H 6.615421 7.835773 3.473627 10.542392 7.682448 48 H 6.030465 6.810523 4.158387 11.272840 6.881277 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322330 1.554270 0.000000 14 C 4.742306 2.545381 1.562945 0.000000 15 C 5.809992 3.913925 2.553332 1.532988 0.000000 16 C 5.412307 2.952893 2.505850 1.501838 2.481118 17 C 7.160559 4.732109 4.781806 3.914735 4.692338 18 C 6.613916 4.330556 4.227251 3.662229 4.346129 19 C 10.268372 8.882164 8.852263 8.889934 9.229553 20 C 7.312336 5.297714 5.226337 4.916487 5.464775 21 C 8.287102 6.321799 6.462885 6.129976 6.764717 22 C 9.156652 7.397755 7.523710 7.324273 7.872983 23 C 9.157484 7.596261 7.556290 7.515291 7.904210 24 C 8.284913 6.770627 6.533819 6.570066 6.832361 25 C 7.320002 5.580412 5.284983 5.210180 5.524709 26 C 3.187384 2.502703 1.520221 2.534738 3.001853 27 C 3.552200 3.558091 2.529177 3.631825 3.688564 28 C 4.182572 4.690998 3.804189 4.784421 4.698672 29 C 4.496920 5.048156 4.346782 5.135735 5.139437 30 C 4.208241 4.366493 3.844374 4.425790 4.667761 31 C 3.559321 3.092207 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157878 6.593403 7.550281 33 H 1.080671 2.848673 3.522492 4.802868 5.820019 34 H 4.350550 2.660069 1.921380 2.476194 3.053752 35 H 4.867980 2.746269 2.170259 1.093125 2.158437 36 H 8.079452 5.685589 5.840670 4.953334 5.698095 37 H 8.528285 6.466983 6.754143 6.299311 7.053276 38 H 9.988689 8.252664 8.483775 8.258406 8.858908 39 H 8.540083 7.240169 6.881367 7.045735 7.166053 40 H 6.785433 5.114507 4.578913 4.582299 4.737141 41 H 3.852716 3.801181 2.722402 3.875236 3.838493 42 H 5.321148 6.093249 5.431090 6.189595 6.110975 43 H 4.874674 5.049287 4.694473 5.099544 5.381281 44 H 2.731133 1.090579 2.193338 2.813762 4.227909 45 H 3.310542 1.091154 2.181831 2.751609 4.186707 46 H 5.982817 4.209785 2.771395 2.166148 1.092356 47 H 6.773221 4.712258 3.507700 2.172657 1.092990 48 H 5.769081 4.233849 2.815376 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227434 1.371522 0.000000 19 C 7.726759 6.610506 5.693208 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717023 3.032361 2.500799 3.716956 1.403091 22 C 5.971953 4.410327 3.771841 2.451294 2.424070 23 C 6.314642 5.205894 4.264120 1.429097 2.797385 24 C 5.531962 4.942777 3.759973 2.451512 2.424577 25 C 4.148295 3.760362 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869220 7.215420 6.517949 10.423900 7.311294 28 C 6.129575 8.516499 7.877232 11.756443 8.695977 29 C 6.577050 8.976825 8.524917 12.813364 9.496714 30 C 5.864424 8.200839 7.933891 12.644180 9.045526 31 C 4.513503 6.829047 6.574373 11.408201 7.713345 32 H 6.750050 7.912154 7.014530 8.774454 7.084367 33 H 5.677943 7.566275 7.154219 11.183148 8.003293 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271890 4.332028 9.781653 5.694079 36 H 3.491738 1.081029 2.215282 6.611523 2.942012 37 H 4.824544 2.747029 2.727877 4.584581 2.163028 38 H 6.862701 5.078097 4.648515 2.672579 3.409082 39 H 6.175029 5.882365 4.631274 2.673416 3.409659 40 H 3.766223 4.026589 2.681058 4.593854 2.152746 41 H 4.889909 7.112158 6.239023 9.652588 6.843388 42 H 7.644922 10.048371 9.604958 13.828769 10.569448 43 H 6.509403 8.763865 8.638428 13.543822 9.826005 44 H 3.362200 5.082808 4.954858 9.800179 6.064196 45 H 2.556700 3.870139 3.483914 8.044567 4.413735 46 H 2.756319 4.798902 4.170239 8.520057 5.051947 47 H 2.703361 4.533273 4.421755 9.433934 5.597707 48 H 3.435156 5.727175 5.397666 10.191049 6.503890 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793124 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969149 9.001217 8.951524 7.851799 6.651549 27 C 8.629600 9.523778 9.272718 8.061636 6.992784 28 C 10.015905 10.908213 10.631948 9.400216 8.358321 29 C 10.781487 11.774909 11.625485 10.447679 9.322454 30 C 10.267555 11.364201 11.378697 10.293592 9.075434 31 C 8.911686 10.034866 10.111948 9.078049 7.825070 32 H 7.842169 8.271948 7.994967 7.245912 6.760526 33 H 9.008486 9.964295 10.021258 9.128846 8.081729 34 H 5.033276 5.923292 5.770248 4.663006 3.473481 35 H 6.797722 8.063968 8.383911 7.524646 6.151377 36 H 2.939969 4.261395 5.278707 5.289919 4.290125 37 H 1.085477 2.135634 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177833 8.955710 8.572887 7.310704 6.345527 42 H 11.860131 12.841139 12.662308 11.464746 10.363014 43 H 11.002512 12.152026 12.249441 11.209513 9.957826 44 H 7.009873 8.164853 8.485274 7.726493 6.497967 45 H 5.332710 6.430685 6.739302 6.041315 4.860159 46 H 6.416359 7.395334 7.257598 6.091065 4.863706 47 H 6.811925 7.961162 8.093216 7.110841 5.799080 48 H 7.819027 8.911519 8.890405 7.765950 6.489655 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515615 5.422725 6.202864 6.990199 7.063011 33 H 3.023732 3.494070 3.862117 3.852080 3.419339 34 H 3.192816 3.612048 4.998759 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271918 8.291043 9.587808 10.018604 9.198270 37 H 8.272856 9.075256 10.448489 11.099868 10.460999 38 H 9.976825 10.542778 11.928139 12.766039 12.311021 39 H 8.078095 8.101649 9.384529 10.524602 10.513278 40 H 5.842151 6.070909 7.414435 8.425297 8.267171 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736703 3.973918 4.903728 4.955802 4.027118 45 H 3.453104 4.465720 5.684370 6.108044 5.412633 46 H 3.330242 3.685952 4.787261 5.492685 5.259206 47 H 4.009713 4.749339 5.680516 6.003726 5.435137 48 H 2.665283 3.207410 3.967528 4.284911 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375236 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969342 4.922921 0.000000 35 H 2.821327 7.100268 4.720836 3.481761 0.000000 36 H 7.828067 8.716022 8.491606 5.176626 5.218846 37 H 9.081422 8.303416 9.184946 5.562270 6.814876 38 H 10.966986 9.020343 10.801503 6.945605 8.936786 39 H 9.376399 7.298995 9.407827 4.962554 8.061062 40 H 7.074974 6.414985 7.504494 2.705012 5.604116 41 H 3.371173 5.063796 4.074893 3.175281 4.530895 42 H 3.392059 7.749119 4.614300 6.934011 6.070668 43 H 2.137670 7.868371 3.948390 6.553170 4.571867 44 H 2.794450 5.162731 2.689593 3.640505 2.568625 45 H 4.095211 4.609901 3.795321 2.551382 3.053836 46 H 4.260972 7.304635 6.152204 2.619825 3.063715 47 H 4.434545 8.526434 6.747279 3.867973 2.518160 48 H 3.081184 7.766467 5.620240 3.720723 2.482528 36 37 38 39 40 36 H 0.000000 37 H 2.324918 0.000000 38 H 4.727207 2.463013 0.000000 39 H 6.303772 4.963535 4.307103 0.000000 40 H 4.756835 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734849 9.995736 7.248831 5.381703 42 H 11.086741 12.184402 13.836717 11.499531 9.446279 43 H 9.712741 11.112646 13.068068 11.481071 9.189780 44 H 5.969004 7.012582 8.966087 8.252748 6.073872 45 H 4.769160 5.426198 7.242992 6.626379 4.572893 46 H 5.815110 6.862371 8.426555 6.310660 3.969480 47 H 5.433231 7.012661 8.901404 7.516299 5.117798 48 H 6.732365 8.112309 9.908611 8.019891 5.635980 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952274 4.506308 0.000000 45 H 4.540448 7.163628 6.065942 1.773424 0.000000 46 H 3.524179 6.456839 6.094362 4.759448 4.398747 47 H 4.917291 6.927234 6.016209 4.914892 4.843460 48 H 3.562546 5.190035 4.588576 4.421627 4.744383 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595976497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052002425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000004 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2403 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3139 1606. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 2 cycles NFock= 2 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 -0.000000134 -0.000003055 -0.000002014 2 9 -0.000000370 -0.000001517 -0.000000981 3 9 0.000002227 0.000002845 0.000001338 4 8 0.000000614 0.000000818 0.000000257 5 7 -0.000002118 0.000000812 0.000000562 6 7 -0.000002051 0.000001308 0.000001695 7 7 -0.000003029 0.000002112 0.000001989 8 7 0.000000469 -0.000000866 -0.000000629 9 7 0.000000042 0.000001754 0.000001137 10 6 -0.000002703 0.000002361 0.000002070 11 6 -0.000002312 0.000001469 0.000001463 12 6 -0.000001632 -0.000000480 0.000000117 13 6 0.000000233 -0.000000083 -0.000000054 14 6 0.000000709 -0.000001313 -0.000000910 15 6 0.000002368 -0.000001008 -0.000001207 16 6 0.000000217 -0.000001559 -0.000001276 17 6 -0.000000419 -0.000002811 -0.000001741 18 6 0.000000076 -0.000001502 -0.000000761 19 6 0.000000249 0.000001073 0.000000936 20 6 -0.000000063 -0.000000817 -0.000000547 21 6 -0.000000724 -0.000001099 -0.000000766 22 6 -0.000000869 -0.000000577 -0.000000153 23 6 -0.000000129 0.000000602 0.000000286 24 6 0.000000788 0.000001021 0.000000257 25 6 0.000000618 0.000000206 0.000000063 26 6 0.000000614 0.000000217 0.000000013 27 6 0.000001272 0.000001430 0.000000633 28 6 0.000001503 0.000001755 0.000000927 29 6 0.000001242 0.000001063 0.000000365 30 6 0.000000525 -0.000000039 -0.000000149 31 6 -0.000000014 -0.000000403 -0.000000195 32 1 -0.000003054 0.000003051 0.000002662 33 1 -0.000002235 0.000000738 0.000001104 34 1 0.000000548 0.000000434 0.000000222 35 1 0.000000366 -0.000002016 -0.000001378 36 1 -0.000000744 -0.000003367 -0.000001989 37 1 -0.000001358 -0.000002100 -0.000001038 38 1 -0.000001324 -0.000000947 -0.000000279 39 1 0.000001387 0.000001823 0.000000910 40 1 0.000001349 0.000000679 0.000000132 41 1 0.000001489 0.000001979 0.000000950 42 1 0.000001444 0.000001390 0.000000575 43 1 0.000000197 -0.000000635 -0.000000473 44 1 -0.000001839 -0.000001049 -0.000000254 45 1 -0.000001693 -0.000000573 0.000000003 46 1 0.000002783 -0.000000388 -0.000000834 47 1 0.000002798 -0.000001873 -0.000001873 48 1 0.000002688 -0.000000866 -0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003367 RMS 0.000001390 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 0.000000059 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 DE= 2.09D-11 DEPred=-4.73D-12 R=-4.42D+00 Trust test=-4.42D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00253 0.00302 0.00322 0.00423 0.00775 Eigenvalues --- 0.00866 0.00987 0.01464 0.01566 0.01651 Eigenvalues --- 0.01808 0.01900 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02153 0.02171 0.02179 0.02193 Eigenvalues --- 0.02196 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02266 0.02287 0.02440 Eigenvalues --- 0.02484 0.02568 0.03165 0.03369 0.04602 Eigenvalues --- 0.04802 0.04863 0.05161 0.05496 0.05545 Eigenvalues --- 0.05640 0.06032 0.06410 0.06694 0.06923 Eigenvalues --- 0.07635 0.08459 0.08475 0.09422 0.12490 Eigenvalues --- 0.15026 0.15649 0.15742 0.15914 0.15989 Eigenvalues --- 0.15997 0.16001 0.16003 0.16004 0.16013 Eigenvalues --- 0.16019 0.16060 0.16143 0.16859 0.18468 Eigenvalues --- 0.19331 0.20195 0.20642 0.22022 0.22145 Eigenvalues --- 0.22630 0.22966 0.23414 0.23631 0.23943 Eigenvalues --- 0.24343 0.24730 0.24921 0.24973 0.25006 Eigenvalues --- 0.25170 0.25511 0.25751 0.25850 0.26919 Eigenvalues --- 0.27943 0.29404 0.30168 0.30302 0.30470 Eigenvalues --- 0.31675 0.33340 0.34404 0.34473 0.34535 Eigenvalues --- 0.34641 0.34717 0.34927 0.34979 0.35302 Eigenvalues --- 0.35360 0.35389 0.35426 0.35434 0.35454 Eigenvalues --- 0.35724 0.35934 0.35948 0.36550 0.37135 Eigenvalues --- 0.40449 0.41251 0.41987 0.42176 0.42316 Eigenvalues --- 0.43110 0.43704 0.45369 0.46203 0.46520 Eigenvalues --- 0.46647 0.46974 0.46991 0.47123 0.47430 Eigenvalues --- 0.47802 0.47920 0.49047 0.50054 0.52357 Eigenvalues --- 0.52751 0.53938 0.54268 0.55828 0.59415 Eigenvalues --- 0.64148 0.67593 1.26156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.72776882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53173985D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 -0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78607 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 -0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 -0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91428 A29 1.89001 0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92929 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 -0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14632 0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08942 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 -0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 -0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10946 0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 -0.00000 -0.00000 -0.83546 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 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0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000023 0.000004 NO Predicted change in Energy=-1.544938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981716 6.703363 2 9 0 -2.019121 10.795488 2.824712 3 9 0 2.458104 9.483316 0.049521 4 8 0 1.048860 8.394394 4.501524 5 7 0 1.084613 11.154932 5.098716 6 7 0 2.103608 10.869122 5.935391 7 7 0 2.711647 12.476447 4.463092 8 7 0 -0.528919 7.361620 6.475426 9 7 0 3.815431 4.270361 11.915549 10 6 0 3.051757 11.688498 5.515737 11 6 0 1.465376 12.105477 4.226599 12 6 0 -0.144985 10.402896 5.142853 13 6 0 -0.085085 9.167214 4.201972 14 6 0 -1.387787 8.320206 4.370317 15 6 0 -1.375314 7.097888 3.445202 16 6 0 -1.519083 7.872604 5.797879 17 6 0 -2.201539 7.295832 8.059981 18 6 0 -0.887852 7.036257 7.763466 19 6 0 3.017117 4.742023 11.213149 20 6 0 0.112476 6.452947 8.663847 21 6 0 -0.089565 6.420074 10.051925 22 6 0 0.857719 5.856838 10.892160 23 6 0 2.035652 5.320762 10.350533 24 6 0 2.253397 5.355783 8.965942 25 6 0 1.296616 5.918292 8.134729 26 6 0 0.059699 9.645615 2.766269 27 6 0 1.200297 9.326765 2.029629 28 6 0 1.345771 9.805284 0.735364 29 6 0 0.387843 10.604195 0.126933 30 6 0 -0.755477 10.928780 0.851348 31 6 0 -0.898595 10.448958 2.144236 32 1 0 4.022053 11.722466 5.992434 33 1 0 0.810983 12.491648 3.458165 34 1 0 0.855570 7.946882 5.349865 35 1 0 -2.243420 8.954078 4.123291 36 1 0 -2.739607 7.103048 8.977555 37 1 0 -0.985866 6.854403 10.483508 38 1 0 0.697900 5.836668 11.965258 39 1 0 3.166199 4.940374 8.551273 40 1 0 1.456553 5.940833 7.062126 41 1 0 1.970596 8.710533 2.476548 42 1 0 0.536250 10.961488 -0.886374 43 1 0 -1.537080 11.549964 0.426750 44 1 0 -0.973296 11.057947 4.870507 45 1 0 -0.280328 10.077083 6.175396 46 1 0 -0.495813 6.482837 3.648752 47 1 0 -2.271330 6.491212 3.599233 48 1 0 -1.345531 7.410966 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890321 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623644 4.241398 4.795002 0.000000 5 N 5.412428 3.864384 5.493191 2.824621 0.000000 6 N 5.910277 5.165138 6.057193 3.048401 1.349097 7 N 7.602430 5.281106 5.338794 4.407889 2.190356 8 N 2.553866 5.228754 7.397037 2.729890 4.346036 9 N 9.345299 12.619929 13.031495 8.923528 10.065977 10 C 7.191957 5.809724 5.924083 3.986395 2.080445 11 C 6.560664 3.977824 5.030827 3.744490 1.345030 12 C 4.052745 3.006708 5.793421 2.422942 1.442019 13 C 4.016830 2.878996 4.879608 1.404568 2.474544 14 C 2.853690 2.985716 5.900253 2.441304 3.831318 15 C 3.744716 3.804174 5.649426 2.945057 5.024435 16 C 1.735699 4.199168 7.173285 2.923547 4.247556 17 C 1.715163 6.299914 9.521808 4.943131 5.870310 18 C 2.541923 6.308952 8.757195 4.029349 5.287248 19 C 8.184716 11.505391 12.141620 7.890486 9.068972 20 C 3.980243 7.582669 9.428240 4.687320 5.980290 21 C 4.700862 8.666029 10.766715 6.000076 6.952111 22 C 6.075454 9.886870 11.544496 6.878660 7.853997 23 C 6.760070 10.151443 11.118280 6.680710 7.907186 24 C 6.290421 9.249838 9.827563 5.533091 7.067646 25 C 4.973108 7.935832 8.912297 4.403708 6.056790 26 C 5.254108 2.376366 3.627589 2.356926 2.961216 27 C 6.423441 3.626838 2.351045 2.646226 3.574196 28 C 7.602111 4.082693 1.345856 4.032707 4.574779 29 C 7.847051 3.620508 2.355493 4.945423 5.050489 30 C 6.924632 2.347068 3.613778 4.796094 4.634352 31 C 5.592084 1.355990 4.072803 3.683832 3.627736 32 H 7.984335 6.884006 6.540484 4.705184 3.122399 33 H 6.735189 3.359719 4.835485 4.234698 2.133798 34 H 4.082476 4.770200 5.746511 0.978423 3.226007 35 H 2.858043 2.264378 6.243398 3.360864 4.107434 36 H 2.451463 7.211843 10.601493 6.004574 6.788800 37 H 4.427232 8.675075 11.297796 6.503524 7.195652 38 H 6.777358 10.748102 12.584957 7.897625 8.693841 39 H 7.115856 9.693473 9.665376 5.728338 7.407690 40 H 4.910989 7.321452 7.920158 3.569714 5.583918 41 H 6.562220 4.515097 2.593322 2.247236 3.692671 42 H 8.885881 4.508840 2.598926 5.990174 6.013271 43 H 7.365885 2.559652 4.513849 5.766150 5.371833 44 H 4.112577 2.312556 6.123387 3.364487 2.072794 45 H 3.470357 3.842733 6.736313 2.720300 2.045497 46 H 4.222259 4.647415 5.539220 2.601400 5.140877 47 H 3.518829 4.380672 6.627269 3.931907 5.938105 48 H 4.645727 3.477144 4.927382 3.335227 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418643 6.380612 0.000000 9 N 9.068423 11.139897 7.617361 0.000000 10 C 1.321541 1.358160 5.697729 9.826981 0.000000 11 C 2.203607 1.321642 5.615925 11.226387 2.086229 12 C 2.429332 3.594723 3.342532 9.958027 3.465685 13 C 3.269803 4.340612 2.936964 9.934409 4.233512 14 C 4.597420 5.838519 2.467392 10.020242 5.689194 15 C 5.703170 6.831415 3.157245 10.328869 6.705204 16 C 4.703394 6.393441 1.304071 8.880264 5.960975 17 C 5.984695 7.994734 2.304951 7.760336 7.305191 18 C 5.194377 7.310576 1.376132 6.856446 6.497396 19 C 8.138217 10.270243 6.471682 1.163244 8.984165 20 C 5.559828 7.790031 2.454844 5.389724 6.779451 21 C 6.445921 8.704108 3.724364 4.831496 7.628971 22 C 7.158547 9.412183 4.867717 3.508888 8.229702 23 C 7.091008 9.291004 5.075290 2.592341 8.059515 24 C 6.293138 8.437387 4.238789 3.509740 7.255658 25 C 5.477138 7.648047 2.858156 4.832671 6.575326 26 C 3.964577 4.233869 4.395561 11.256475 4.548116 27 C 4.295324 4.257513 5.159175 11.407786 4.599852 28 C 5.361563 4.785048 6.514159 12.717356 5.413765 29 C 6.062361 5.263807 7.187358 13.814388 6.108303 30 C 5.833131 5.240316 6.663799 13.698332 6.068667 31 C 4.854134 4.745698 5.331747 12.485018 5.339360 32 H 2.100447 2.150474 6.321519 9.521547 1.081604 33 H 3.231117 2.150030 6.100524 12.171426 3.146382 34 H 3.231087 4.974770 1.877825 8.086148 4.341709 35 H 5.084068 6.088943 3.317827 10.925482 6.120037 36 H 6.847979 8.886504 3.348828 7.721687 8.157845 37 H 6.807951 9.029086 4.065808 5.637416 8.021821 38 H 7.978779 10.218823 5.828278 3.489238 9.021135 39 H 6.566734 8.585583 4.881134 3.491243 7.400321 40 H 5.096689 7.144542 2.510965 5.648939 6.162114 41 H 4.079313 4.321761 4.904912 10.593078 4.390200 42 H 7.000116 5.970279 8.263761 14.812612 6.916888 43 H 6.638018 5.933136 7.425975 14.616241 6.853787 44 H 3.261437 3.969500 4.054143 10.892009 4.124920 45 H 2.523505 4.200100 2.743275 9.134694 3.759600 46 H 5.587952 6.846481 2.960311 9.582370 6.570372 47 H 6.615423 7.835774 3.473629 10.542389 7.682449 48 H 6.030451 6.810514 4.158384 11.272833 6.881262 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322337 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913924 2.553331 1.532988 0.000000 16 C 5.412312 2.952894 2.505850 1.501838 2.481117 17 C 7.160571 4.732114 4.781808 3.914735 4.692335 18 C 6.613933 4.330557 4.227251 3.662228 4.346127 19 C 10.268410 8.882166 8.852264 8.889933 9.229548 20 C 7.312360 5.297715 5.226338 4.916487 5.464771 21 C 8.287103 6.321783 6.462876 6.129972 6.764716 22 C 9.156661 7.397743 7.523702 7.324269 7.872981 23 C 9.157518 7.596262 7.556290 7.515289 7.904205 24 C 8.284969 6.770642 6.533829 6.570068 6.832352 25 C 7.320056 5.580431 5.284995 5.210183 5.524701 26 C 3.187384 2.502703 1.520221 2.534738 3.001853 27 C 3.552209 3.558090 2.529177 3.631826 3.688564 28 C 4.182573 4.690997 3.804189 4.784421 4.698672 29 C 4.496909 5.048156 4.346782 5.135736 5.139438 30 C 4.208221 4.366494 3.844375 4.425790 4.667762 31 C 3.559305 3.092209 2.557135 3.118707 3.626216 32 H 3.130729 4.452781 5.157872 6.593406 7.550276 33 H 1.080671 2.848672 3.522505 4.802868 5.820026 34 H 4.350575 2.660069 1.921380 2.476194 3.053748 35 H 4.867972 2.746272 2.170260 1.093125 2.158437 36 H 8.079465 5.685596 5.840673 4.953335 5.698091 37 H 8.528264 6.466953 6.754125 6.299303 7.053276 38 H 9.988686 8.252643 8.483763 8.258401 8.858908 39 H 8.540159 7.240195 6.881384 7.045739 7.166043 40 H 6.785508 5.114542 4.578937 4.582304 4.737128 41 H 3.852736 3.801179 2.722401 3.875236 3.838493 42 H 5.321135 6.093249 5.431090 6.189596 6.110977 43 H 4.874648 5.049289 4.694474 5.099544 5.381282 44 H 2.731127 1.090579 2.193337 2.813756 4.227905 45 H 3.310540 1.091154 2.181831 2.751617 4.186712 46 H 5.982830 4.209784 2.771395 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769079 4.233848 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717020 3.032364 2.500798 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942773 3.759972 2.451512 2.424577 25 C 4.148296 3.760358 2.481851 3.717580 1.402858 26 C 3.850556 6.217561 5.716518 10.204966 6.706515 27 C 4.869221 7.215422 6.517950 10.423902 7.311295 28 C 6.129576 8.516500 7.877233 11.756445 8.695978 29 C 6.577050 8.976827 8.524918 12.813366 9.496715 30 C 5.864424 8.200841 7.933891 12.644182 9.045527 31 C 4.513503 6.829049 6.574373 11.408203 7.713345 32 H 6.750072 7.912202 7.014576 8.774528 7.084424 33 H 5.677943 7.566274 7.154226 11.183179 8.003308 34 H 2.417687 4.136968 3.113555 7.022927 3.710324 35 H 2.120965 4.271892 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611520 2.942010 37 H 4.824539 2.747036 2.727876 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175032 5.882360 4.631274 2.673416 3.409659 40 H 3.766227 4.026583 2.681057 4.593855 2.152746 41 H 4.889910 7.112159 6.239024 9.652589 6.843389 42 H 7.644922 10.048373 9.604959 13.828771 10.569449 43 H 6.509403 8.763867 8.638428 13.543824 9.826005 44 H 3.362188 5.082798 4.954847 9.800173 6.064186 45 H 2.556709 3.870152 3.483917 8.044561 4.413734 46 H 2.756316 4.798896 4.170232 8.520048 5.051939 47 H 2.703362 4.533272 4.421755 9.433931 5.597706 48 H 3.435156 5.727173 5.397663 10.191042 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402046 0.000000 25 C 2.418455 2.792819 2.411017 1.386637 0.000000 26 C 7.969140 9.001210 8.951525 7.851810 6.651561 27 C 8.629591 9.523771 9.272719 8.061647 6.992797 28 C 10.015895 10.908205 10.631950 9.400227 8.358333 29 C 10.781478 11.774902 11.625487 10.447689 9.322465 30 C 10.267546 11.364194 11.378698 10.293602 9.075445 31 C 8.911677 10.034859 10.111949 9.078059 7.825081 32 H 7.842209 8.271996 7.995038 7.246002 6.760611 33 H 9.008478 9.964295 10.021285 9.128895 8.081775 34 H 5.033269 5.923287 5.770249 4.663017 3.473495 35 H 6.797718 8.063966 8.383911 7.524649 6.151380 36 H 2.939975 4.261398 5.278704 5.289912 4.290117 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149723 1.085122 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877476 3.396096 2.145171 1.084696 41 H 8.177824 8.955702 8.572888 7.310715 6.345539 42 H 11.860122 12.841132 12.662309 11.464757 10.363025 43 H 11.002503 12.152019 12.249442 11.209522 9.957836 44 H 7.009847 8.164831 8.485266 7.726501 6.497977 45 H 5.332691 6.430668 6.739297 6.041323 4.860173 46 H 6.416355 7.395329 7.257589 6.091052 4.863692 47 H 6.811931 7.961166 8.093213 7.110831 5.799069 48 H 7.819024 8.911515 8.890398 7.765941 6.489646 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515587 5.422685 6.202810 6.990144 7.062966 33 H 3.023748 3.494104 3.862149 3.852094 3.419334 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761175 4.047406 5.008482 5.061355 4.101102 36 H 7.271921 8.291045 9.587810 10.018607 9.198273 37 H 8.272838 9.075238 10.448471 11.099850 10.460982 38 H 9.976813 10.542766 11.928126 12.766026 12.311008 39 H 8.078113 8.101669 9.384548 10.524621 10.513296 40 H 5.842174 6.070932 7.414457 8.425318 8.267191 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736710 3.973925 4.903738 4.955813 4.027129 45 H 3.453105 4.465715 5.684367 6.108045 5.412637 46 H 3.330245 3.685956 4.787266 5.492691 5.259211 47 H 4.009711 4.749338 5.680514 6.003724 5.435135 48 H 2.665280 3.207406 3.967526 4.284910 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375204 0.000000 33 H 2.970126 4.162346 0.000000 34 H 4.428717 4.969360 4.922947 0.000000 35 H 2.821326 7.100268 4.720823 3.481762 0.000000 36 H 7.828070 8.716078 8.491605 5.176629 5.218849 37 H 9.081404 8.303435 9.184914 5.562255 6.814869 38 H 10.966973 9.020379 10.801490 6.945595 8.936781 39 H 9.376416 7.299104 9.407897 4.962571 8.061068 40 H 7.074994 6.415084 7.504563 2.705041 5.604122 41 H 3.371173 5.063760 4.074936 3.175279 4.530894 42 H 3.392059 7.749058 4.614313 6.934010 6.070668 43 H 2.137670 7.868326 3.948372 6.553170 4.571866 44 H 2.794459 5.162733 2.689583 3.640503 2.568621 45 H 4.095217 4.609906 3.795316 2.551376 3.053851 46 H 4.260976 7.304633 6.152223 2.619819 3.063714 47 H 4.434543 8.526436 6.747280 3.867971 2.518159 48 H 3.081185 7.766448 5.620246 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324937 0.000000 38 H 4.727214 2.463014 0.000000 39 H 6.303763 4.963535 4.307103 0.000000 40 H 4.756824 4.301846 4.962572 2.478179 0.000000 41 H 8.187375 8.734832 9.995723 7.248852 5.381728 42 H 11.086744 12.184384 13.836704 11.499549 9.446300 43 H 9.712744 11.112629 13.068055 11.481088 9.189798 44 H 5.968997 7.012541 8.966056 8.252767 6.073896 45 H 4.769175 5.426167 7.242966 6.626396 4.572921 46 H 5.815102 6.862369 8.426551 6.310645 3.969461 47 H 5.433229 7.012673 8.901412 7.516284 5.117778 48 H 6.732363 8.112308 9.908608 8.019880 5.635968 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461826 5.952286 4.506318 0.000000 45 H 4.540440 7.163628 6.065949 1.773424 0.000000 46 H 3.524183 6.456844 6.094367 4.759444 4.398747 47 H 4.917291 6.927232 6.016207 4.914886 4.843468 48 H 3.562540 5.190035 4.588578 4.421627 4.744388 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9590703928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9046729691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000019 0.000003 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3592 3346. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2792 2673. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 4 cycles NFock= 4 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 -0.000000314 -0.000003094 -0.000001894 2 9 -0.000000569 -0.000001518 -0.000000776 3 9 0.000002151 0.000002879 0.000001415 4 8 0.000000639 0.000000705 0.000000535 5 7 -0.000002082 0.000000430 0.000001210 6 7 -0.000002503 0.000001598 0.000001078 7 7 -0.000002521 0.000002328 0.000002176 8 7 0.000000475 -0.000000916 -0.000000799 9 7 0.000000030 0.000001765 0.000001107 10 6 -0.000002783 0.000002304 0.000002174 11 6 -0.000002455 0.000001072 0.000001366 12 6 -0.000001230 -0.000000254 0.000000131 13 6 0.000000132 -0.000000071 -0.000000123 14 6 0.000000755 -0.000001189 -0.000001101 15 6 0.000002398 -0.000001170 -0.000001250 16 6 0.000000564 -0.000001802 -0.000001026 17 6 -0.000000488 -0.000002656 -0.000001571 18 6 -0.000000088 -0.000001393 -0.000001268 19 6 -0.000000140 0.000001292 0.000000662 20 6 0.000000027 -0.000000839 -0.000000483 21 6 -0.000000761 -0.000001267 -0.000000489 22 6 -0.000000655 -0.000000634 -0.000000246 23 6 0.000000141 0.000000465 0.000000373 24 6 0.000000778 0.000000941 0.000000644 25 6 0.000000806 0.000000302 -0.000000022 26 6 0.000000432 0.000000324 0.000000107 27 6 0.000001168 0.000001420 0.000000671 28 6 0.000001638 0.000001781 0.000000666 29 6 0.000001093 0.000001078 0.000000519 30 6 0.000000519 -0.000000075 -0.000000180 31 6 0.000000426 -0.000000458 -0.000000392 32 1 -0.000003039 0.000003082 0.000002685 33 1 -0.000002394 0.000000854 0.000000886 34 1 0.000000593 0.000000511 0.000000130 35 1 0.000000353 -0.000001949 -0.000001358 36 1 -0.000000751 -0.000003282 -0.000002001 37 1 -0.000001385 -0.000002094 -0.000001083 38 1 -0.000001334 -0.000000936 -0.000000344 39 1 0.000001317 0.000001865 0.000000894 40 1 0.000001300 0.000000673 0.000000137 41 1 0.000001539 0.000001960 0.000000956 42 1 0.000001466 0.000001386 0.000000582 43 1 0.000000242 -0.000000654 -0.000000462 44 1 -0.000001845 -0.000000986 -0.000000310 45 1 -0.000001791 -0.000000702 -0.000000103 46 1 0.000002726 -0.000000356 -0.000000865 47 1 0.000002756 -0.000001879 -0.000001833 48 1 0.000002662 -0.000000840 -0.000001127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003282 RMS 0.000001390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000060 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= -1.32D-11 DEPred=-1.54D-11 R= 8.54D-01 Trust test= 8.54D-01 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -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 0.00292 0.00321 0.00438 0.00780 Eigenvalues --- 0.00862 0.00991 0.01455 0.01566 0.01651 Eigenvalues --- 0.01808 0.01900 0.02043 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02225 0.02232 Eigenvalues --- 0.02237 0.02242 0.02267 0.02286 0.02440 Eigenvalues --- 0.02483 0.02566 0.03171 0.03367 0.04598 Eigenvalues --- 0.04802 0.04861 0.05157 0.05497 0.05550 Eigenvalues --- 0.05640 0.06032 0.06436 0.06704 0.06956 Eigenvalues --- 0.07610 0.08465 0.08470 0.09411 0.12496 Eigenvalues --- 0.15036 0.15651 0.15712 0.15911 0.15990 Eigenvalues --- 0.15997 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16017 0.16059 0.16142 0.16832 0.18447 Eigenvalues --- 0.19333 0.20200 0.20844 0.22019 0.22139 Eigenvalues --- 0.22651 0.22965 0.23413 0.23630 0.23934 Eigenvalues --- 0.24331 0.24735 0.24935 0.24975 0.25000 Eigenvalues --- 0.25169 0.25522 0.25806 0.25858 0.26849 Eigenvalues --- 0.27902 0.29410 0.30180 0.30299 0.30490 Eigenvalues --- 0.31650 0.33331 0.34405 0.34475 0.34537 Eigenvalues --- 0.34648 0.34707 0.34930 0.34977 0.35304 Eigenvalues --- 0.35360 0.35388 0.35430 0.35433 0.35454 Eigenvalues --- 0.35726 0.35945 0.35957 0.36531 0.37144 Eigenvalues --- 0.40324 0.41244 0.42068 0.42132 0.42311 Eigenvalues --- 0.43051 0.43746 0.45369 0.46199 0.46446 Eigenvalues --- 0.46629 0.46968 0.47028 0.47118 0.47422 Eigenvalues --- 0.47798 0.47920 0.49135 0.50049 0.52258 Eigenvalues --- 0.52740 0.53875 0.54256 0.55843 0.59406 Eigenvalues --- 0.64284 0.67620 1.26184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.84030866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56766343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 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D120 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000013 0.000004 NO Predicted change in Energy=-4.955513D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981720 6.703363 2 9 0 -2.019125 10.795486 2.824709 3 9 0 2.458100 9.483314 0.049517 4 8 0 1.048857 8.394396 4.501523 5 7 0 1.084614 11.154926 5.098722 6 7 0 2.103595 10.869116 5.935413 7 7 0 2.711665 12.476427 4.463112 8 7 0 -0.528919 7.361621 6.475423 9 7 0 3.815438 4.270370 11.915544 10 6 0 3.051755 11.688483 5.515767 11 6 0 1.465395 12.105463 4.226604 12 6 0 -0.144989 10.402899 5.142848 13 6 0 -0.085088 9.167215 4.201969 14 6 0 -1.387790 8.320207 4.370315 15 6 0 -1.375319 7.097889 3.445200 16 6 0 -1.519084 7.872605 5.797877 17 6 0 -2.201537 7.295837 8.059981 18 6 0 -0.887851 7.036260 7.763464 19 6 0 3.017123 4.742031 11.213144 20 6 0 0.112478 6.452951 8.663845 21 6 0 -0.089566 6.420068 10.051923 22 6 0 0.857719 5.856833 10.892156 23 6 0 2.035657 5.320768 10.350529 24 6 0 2.253406 5.355799 8.965939 25 6 0 1.296624 5.918307 8.134727 26 6 0 0.059696 9.645614 2.766265 27 6 0 1.200293 9.326764 2.029626 28 6 0 1.345767 9.805282 0.735359 29 6 0 0.387838 10.604192 0.126928 30 6 0 -0.755481 10.928777 0.851344 31 6 0 -0.898598 10.448956 2.144233 32 1 0 4.022044 11.722448 5.992478 33 1 0 0.811015 12.491632 3.458157 34 1 0 0.855568 7.946886 5.349865 35 1 0 -2.243423 8.954079 4.123290 36 1 0 -2.739605 7.103057 8.977556 37 1 0 -0.985871 6.854388 10.483506 38 1 0 0.697898 5.836656 11.965254 39 1 0 3.166212 4.940399 8.551270 40 1 0 1.456563 5.940855 7.062124 41 1 0 1.970593 8.710533 2.476545 42 1 0 0.536244 10.961484 -0.886379 43 1 0 -1.537085 11.549961 0.426746 44 1 0 -0.973293 11.057954 4.870493 45 1 0 -0.280344 10.077088 6.175390 46 1 0 -0.495819 6.482837 3.648749 47 1 0 -2.271336 6.491213 3.599232 48 1 0 -1.345538 7.410967 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890320 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795004 0.000000 5 N 5.412421 3.864392 5.493198 2.824615 0.000000 6 N 5.910259 5.165145 6.057218 3.048401 1.349096 7 N 7.602424 5.281126 5.338806 4.407877 2.190356 8 N 2.553866 5.228753 7.397035 2.729888 4.346028 9 N 9.345299 12.619927 13.031491 8.923524 10.065961 10 C 7.191941 5.809738 5.924111 3.986390 2.080445 11 C 6.560664 3.977842 5.030824 3.744476 1.345030 12 C 4.052743 3.006705 5.793421 2.422942 1.442018 13 C 4.016829 2.878994 4.879608 1.404568 2.474543 14 C 2.853690 2.985714 5.900253 2.441305 3.831317 15 C 3.744717 3.804171 5.649426 2.945060 5.024436 16 C 1.735699 4.199167 7.173285 2.923546 4.247551 17 C 1.715163 6.299912 9.521807 4.943129 5.870299 18 C 2.541923 6.308951 8.757193 4.029347 5.287237 19 C 8.184716 11.505388 12.141616 7.890482 9.068956 20 C 3.980243 7.582667 9.428238 4.687317 5.980277 21 C 4.700862 8.666031 10.766717 6.000077 6.952105 22 C 6.075454 9.886872 11.544497 6.878660 7.853989 23 C 6.760071 10.151441 11.118277 6.680706 7.907171 24 C 6.290422 9.249833 9.827556 5.533084 7.067624 25 C 4.973109 7.935827 8.912290 4.403701 6.056769 26 C 5.254108 2.376366 3.627589 2.356927 2.961222 27 C 6.423441 3.626838 2.351045 2.646227 3.574201 28 C 7.602111 4.082693 1.345856 4.032709 4.574787 29 C 7.847051 3.620509 2.355493 4.945424 5.050499 30 C 6.924632 2.347068 3.613778 4.796095 4.634362 31 C 5.592083 1.355991 4.072803 3.683832 3.627745 32 H 7.984314 6.884021 6.540523 4.705180 3.122399 33 H 6.735199 3.359741 4.835463 4.234681 2.133798 34 H 4.082475 4.770199 5.746513 0.978423 3.225997 35 H 2.858042 2.264377 6.243399 3.360865 4.107435 36 H 2.451462 7.211841 10.601492 6.004571 6.788788 37 H 4.427231 8.675081 11.297801 6.503527 7.195653 38 H 6.777358 10.748106 12.584960 7.897626 8.693837 39 H 7.115857 9.693465 9.665366 5.728328 7.407663 40 H 4.910991 7.321443 7.920148 3.569701 5.583890 41 H 6.562220 4.515097 2.593322 2.247237 3.692673 42 H 8.885880 4.508840 2.598926 5.990175 6.013282 43 H 7.365885 2.559652 4.513849 5.766150 5.371845 44 H 4.112587 2.312549 6.123378 3.364487 2.072794 45 H 3.470346 3.842722 6.736317 2.720305 2.045497 46 H 4.222260 4.647413 5.539220 2.601404 5.140876 47 H 3.518829 4.380669 6.627270 3.931910 5.938104 48 H 4.645728 3.477141 4.927383 3.335231 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418627 6.380597 0.000000 9 N 9.068397 11.139858 7.617361 0.000000 10 C 1.321541 1.358160 5.697710 9.826940 0.000000 11 C 2.203606 1.321642 5.615916 11.226361 2.086229 12 C 2.429331 3.594723 3.342533 9.958027 3.465685 13 C 3.269805 4.340611 2.936963 9.934407 4.233514 14 C 4.597417 5.838519 2.467393 10.020242 5.689192 15 C 5.703170 6.831416 3.157245 10.328870 6.705206 16 C 4.703381 6.393434 1.304071 8.880263 5.960963 17 C 5.984671 7.994719 2.304952 7.760336 7.305166 18 C 5.194353 7.310558 1.376132 6.856446 6.497370 19 C 8.138191 10.270205 6.471682 1.163244 8.984125 20 C 5.559802 7.790005 2.454844 5.389724 6.779420 21 C 6.445901 8.704090 3.724366 4.831495 7.628945 22 C 7.158526 9.412159 4.867719 3.508887 8.229671 23 C 7.090982 9.290969 5.075291 2.592341 8.059477 24 C 6.293107 8.437345 4.238788 3.509740 7.255614 25 C 5.477106 7.648008 2.858155 4.832671 6.575285 26 C 3.964590 4.233879 4.395560 11.256472 4.548131 27 C 4.295343 4.257520 5.159174 11.407782 4.599871 28 C 5.361586 4.785064 6.514158 12.717353 5.413792 29 C 6.062384 5.263832 7.187357 13.814384 6.108333 30 C 5.833149 5.240342 6.663797 13.698329 6.068694 31 C 4.854147 4.745718 5.331746 12.485015 5.339379 32 H 2.100447 2.150474 6.321497 9.521495 1.081604 33 H 3.231117 2.150031 6.100519 12.171405 3.146382 34 H 3.231078 4.974753 1.877823 8.086145 4.341695 35 H 5.084065 6.088949 3.317827 10.925482 6.120038 36 H 6.847950 8.886487 3.348829 7.721689 8.157816 37 H 6.807936 9.029077 4.065810 5.637416 8.021803 38 H 7.978761 10.218804 5.828279 3.489238 9.021109 39 H 6.566700 8.585532 4.881132 3.491242 7.400271 40 H 5.096654 7.144497 2.510962 5.648938 6.162068 41 H 4.079330 4.321759 4.904911 10.593074 4.390214 42 H 7.000140 5.970306 8.263759 14.812608 6.916921 43 H 6.638035 5.933166 7.425973 14.616238 6.853815 44 H 3.261435 3.969501 4.054152 10.892016 4.124919 45 H 2.523503 4.200100 2.743277 9.134702 3.759599 46 H 5.587953 6.846477 2.960312 9.582372 6.570372 47 H 6.615421 7.835775 3.473629 10.542391 7.682449 48 H 6.030457 6.810520 4.158385 11.272834 6.881270 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742308 2.545381 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501838 2.481117 17 C 7.160564 4.732113 4.781806 3.914735 4.692336 18 C 6.613922 4.330557 4.227250 3.662228 4.346127 19 C 10.268385 8.882166 8.852262 8.889933 9.229549 20 C 7.312344 5.297716 5.226337 4.916487 5.464772 21 C 8.287096 6.321790 6.462878 6.129974 6.764716 22 C 9.156650 7.397749 7.523704 7.324270 7.872981 23 C 9.157496 7.596263 7.556289 7.515290 7.904206 24 C 8.284939 6.770638 6.533824 6.570067 6.832355 25 C 7.320028 5.580426 5.284990 5.210182 5.524703 26 C 3.187387 2.502703 1.520221 2.534738 3.001853 27 C 3.552205 3.558090 2.529177 3.631826 3.688565 28 C 4.182575 4.690997 3.804189 4.784421 4.698672 29 C 4.496919 5.048155 4.346782 5.135735 5.139437 30 C 4.208237 4.366492 3.844374 4.425789 4.667761 31 C 3.559319 3.092207 2.557135 3.118706 3.626215 32 H 3.130729 4.452780 5.157875 6.593404 7.550278 33 H 1.080671 2.848673 3.522500 4.802871 5.820025 34 H 4.350560 2.660070 1.921380 2.476195 3.053751 35 H 4.867980 2.746270 2.170260 1.093125 2.158437 36 H 8.079458 5.685594 5.840671 4.953335 5.698093 37 H 8.528266 6.466965 6.754131 6.299307 7.053276 38 H 9.988679 8.252652 8.483766 8.258403 8.858908 39 H 8.540120 7.240186 6.881377 7.045738 7.166046 40 H 6.785473 5.114531 4.578927 4.582302 4.737132 41 H 3.852724 3.801179 2.722402 3.875237 3.838494 42 H 5.321147 6.093248 5.431090 6.189595 6.110975 43 H 4.874668 5.049287 4.694473 5.099543 5.381280 44 H 2.731129 1.090579 2.193337 2.813761 4.227907 45 H 3.310541 1.091154 2.181831 2.751611 4.186709 46 H 5.982825 4.209786 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507700 2.172657 1.092990 48 H 5.769081 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204963 6.706513 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129575 8.516499 7.877232 11.756442 8.695976 29 C 6.577049 8.976826 8.524916 12.813362 9.496713 30 C 5.864424 8.200840 7.933890 12.644179 9.045526 31 C 4.513503 6.829048 6.574372 11.408200 7.713344 32 H 6.750057 7.912170 7.014544 8.774477 7.084385 33 H 5.677945 7.566277 7.154222 11.183159 8.003299 34 H 2.417686 4.136966 3.113552 7.022924 3.710321 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824541 2.747034 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026585 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644921 10.048371 9.604957 13.828768 10.569447 43 H 6.509402 8.763866 8.638427 13.543822 9.826004 44 H 3.362199 5.082809 4.954857 9.800181 6.064196 45 H 2.556704 3.870145 3.483917 8.044569 4.413738 46 H 2.756317 4.798897 4.170233 8.520050 5.051940 47 H 2.703362 4.533274 4.421756 9.433933 5.597708 48 H 3.435156 5.727174 5.397663 10.191043 6.503887 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969142 9.001211 8.951523 7.851804 6.651555 27 C 8.629592 9.523772 9.272716 8.061640 6.992790 28 C 10.015897 10.908206 10.631947 9.400220 8.358327 29 C 10.781480 11.774903 11.625484 10.447683 9.322459 30 C 10.267548 11.364195 11.378696 10.293597 9.075440 31 C 8.911680 10.034860 10.111947 9.078054 7.825075 32 H 7.842172 8.271955 7.994989 7.245949 6.760562 33 H 9.008478 9.964290 10.021268 9.128870 8.081752 34 H 5.033269 5.923286 5.770246 4.663011 3.473488 35 H 6.797720 8.063967 8.383911 7.524648 6.151379 36 H 2.939973 4.261397 5.278705 5.289915 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177826 8.955703 8.572885 7.310708 6.345532 42 H 11.860124 12.841133 12.662306 11.464751 10.363019 43 H 11.002506 12.152020 12.249440 11.209517 9.957831 44 H 7.009863 8.164846 8.485274 7.726503 6.497978 45 H 5.332701 6.430678 6.739304 6.041326 4.860174 46 H 6.416355 7.395329 7.257591 6.091056 4.863696 47 H 6.811930 7.961166 8.093215 7.110836 5.799074 48 H 7.819025 8.911516 8.890400 7.765943 6.489648 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515605 5.422710 6.202845 6.990181 7.062997 33 H 3.023742 3.494086 3.862133 3.852090 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291044 9.587809 10.018605 9.198272 37 H 8.272844 9.075243 10.448477 11.099856 10.460987 38 H 9.976816 10.542768 11.928129 12.766029 12.311011 39 H 8.078104 8.101659 9.384539 10.524611 10.513287 40 H 5.842164 6.070922 7.414447 8.425308 8.267181 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736703 3.973918 4.903728 4.955802 4.027118 45 H 3.453104 4.465718 5.684369 6.108043 5.412633 46 H 3.330245 3.685956 4.787266 5.492689 5.259209 47 H 4.009711 4.749339 5.680515 6.003723 5.435133 48 H 2.665281 3.207407 3.967526 4.284909 3.887963 31 32 33 34 35 31 C 0.000000 32 H 6.375225 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428717 4.969346 4.922933 0.000000 35 H 2.821326 7.100268 4.720835 3.481762 0.000000 36 H 7.828069 8.716041 8.491608 5.176626 5.218848 37 H 9.081410 8.303406 9.184925 5.562258 6.814872 38 H 10.966977 9.020341 10.801491 6.945596 8.936783 39 H 9.376407 7.299045 9.407862 4.962563 8.061066 40 H 7.074985 6.415034 7.504531 2.705029 5.604119 41 H 3.371173 5.063781 4.074911 3.175281 4.530896 42 H 3.392059 7.749099 4.614309 6.934011 6.070668 43 H 2.137670 7.868357 3.948389 6.553170 4.571865 44 H 2.794450 5.162732 2.689587 3.640505 2.568625 45 H 4.095211 4.609904 3.795319 2.551382 3.053840 46 H 4.260974 7.304634 6.152216 2.619824 3.063715 47 H 4.434542 8.526434 6.747282 3.867974 2.518159 48 H 3.081183 7.766457 5.620246 3.720720 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324931 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756828 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734837 9.995725 7.248841 5.381717 42 H 11.086742 12.184389 13.836707 11.499539 9.446290 43 H 9.712742 11.112635 13.068059 11.481080 9.189789 44 H 5.969007 7.012563 8.966074 8.252764 6.073891 45 H 4.769167 5.426179 7.242979 6.626396 4.572916 46 H 5.815104 6.862369 8.426551 6.310649 3.969467 47 H 5.433230 7.012670 8.901411 7.516291 5.117787 48 H 6.732364 8.112308 9.908608 8.019883 5.635971 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952275 4.506308 0.000000 45 H 4.540446 7.163627 6.065942 1.773424 0.000000 46 H 3.524184 6.456842 6.094364 4.759447 4.398748 47 H 4.917293 6.927231 6.016205 4.914890 4.843463 48 H 3.562543 5.190034 4.588575 4.421626 4.744384 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594226381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050252244 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000007 -0.000001 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3152. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2794 2719. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3152. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2885 1489. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000185 -0.000003105 -0.000001975 2 9 -0.000000501 -0.000001480 -0.000000944 3 9 0.000002220 0.000002860 0.000001357 4 8 0.000000602 0.000000855 0.000000240 5 7 -0.000001961 0.000000731 0.000000940 6 7 -0.000002276 0.000001349 0.000001507 7 7 -0.000002835 0.000002205 0.000002172 8 7 0.000000372 -0.000000950 -0.000000691 9 7 0.000000056 0.000001746 0.000001155 10 6 -0.000002773 0.000002374 0.000002010 11 6 -0.000002446 0.000001259 0.000001289 12 6 -0.000001479 -0.000000360 0.000000102 13 6 0.000000161 -0.000000129 -0.000000132 14 6 0.000000806 -0.000001344 -0.000000967 15 6 0.000002366 -0.000001023 -0.000001197 16 6 0.000000378 -0.000001592 -0.000001208 17 6 -0.000000431 -0.000002689 -0.000001680 18 6 0.000000000 -0.000001483 -0.000000879 19 6 -0.000000080 0.000001262 0.000000649 20 6 0.000000007 -0.000000818 -0.000000475 21 6 -0.000000766 -0.000001223 -0.000000642 22 6 -0.000000624 -0.000000631 -0.000000278 23 6 0.000000040 0.000000504 0.000000411 24 6 0.000000737 0.000000965 0.000000564 25 6 0.000000755 0.000000284 0.000000035 26 6 0.000000593 0.000000245 0.000000079 27 6 0.000001265 0.000001394 0.000000617 28 6 0.000001490 0.000001773 0.000000868 29 6 0.000001243 0.000001073 0.000000411 30 6 0.000000510 -0.000000039 -0.000000140 31 6 0.000000158 -0.000000436 -0.000000359 32 1 -0.000003065 0.000003045 0.000002654 33 1 -0.000002275 0.000000786 0.000001056 34 1 0.000000512 0.000000449 0.000000212 35 1 0.000000396 -0.000001973 -0.000001350 36 1 -0.000000727 -0.000003333 -0.000001984 37 1 -0.000001380 -0.000002072 -0.000001064 38 1 -0.000001338 -0.000000910 -0.000000322 39 1 0.000001323 0.000001829 0.000000884 40 1 0.000001307 0.000000646 0.000000111 41 1 0.000001497 0.000001977 0.000000946 42 1 0.000001451 0.000001389 0.000000583 43 1 0.000000207 -0.000000640 -0.000000472 44 1 -0.000001839 -0.000001039 -0.000000216 45 1 -0.000001700 -0.000000617 -0.000000001 46 1 0.000002772 -0.000000370 -0.000000852 47 1 0.000002786 -0.000001885 -0.000001853 48 1 0.000002672 -0.000000860 -0.000001171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000001387 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 0.000000043 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= -3.37D-11 DEPred=-4.96D-12 R= 6.79D+00 Trust test= 6.79D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00248 0.00314 0.00345 0.00453 0.00766 Eigenvalues --- 0.00871 0.00990 0.01458 0.01564 0.01652 Eigenvalues --- 0.01808 0.01900 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02193 Eigenvalues --- 0.02196 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02268 0.02286 0.02437 Eigenvalues --- 0.02485 0.02571 0.03169 0.03367 0.04601 Eigenvalues --- 0.04805 0.04866 0.05164 0.05492 0.05543 Eigenvalues --- 0.05640 0.06036 0.06424 0.06696 0.06933 Eigenvalues --- 0.07552 0.08462 0.08488 0.09413 0.12482 Eigenvalues --- 0.14954 0.15624 0.15715 0.15910 0.15988 Eigenvalues --- 0.15998 0.16001 0.16003 0.16004 0.16013 Eigenvalues --- 0.16016 0.16057 0.16139 0.16832 0.18458 Eigenvalues --- 0.19320 0.20187 0.20816 0.22015 0.22121 Eigenvalues --- 0.22643 0.22968 0.23411 0.23634 0.23923 Eigenvalues --- 0.24330 0.24726 0.24924 0.24972 0.25000 Eigenvalues --- 0.25170 0.25537 0.25769 0.25846 0.26877 Eigenvalues --- 0.27911 0.29404 0.30180 0.30321 0.30481 Eigenvalues --- 0.31669 0.33334 0.34395 0.34470 0.34528 Eigenvalues --- 0.34644 0.34701 0.34931 0.34980 0.35303 Eigenvalues --- 0.35360 0.35388 0.35429 0.35433 0.35454 Eigenvalues --- 0.35725 0.35945 0.35959 0.36539 0.37146 Eigenvalues --- 0.40163 0.41226 0.42035 0.42162 0.42309 Eigenvalues --- 0.43047 0.43743 0.45368 0.46180 0.46470 Eigenvalues --- 0.46668 0.46961 0.47003 0.47119 0.47421 Eigenvalues --- 0.47803 0.47916 0.49085 0.50026 0.52242 Eigenvalues --- 0.52748 0.53971 0.54237 0.55831 0.59379 Eigenvalues --- 0.64201 0.67634 1.26150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.06107312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47798809D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.085434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981722 6.703363 2 9 0 -2.019125 10.795480 2.824707 3 9 0 2.458113 9.483330 0.049527 4 8 0 1.048859 8.394392 4.501523 5 7 0 1.084607 11.154928 5.098720 6 7 0 2.103601 10.869116 5.935394 7 7 0 2.711639 12.476451 4.463107 8 7 0 -0.528919 7.361613 6.475422 9 7 0 3.815432 4.270360 11.915545 10 6 0 3.051749 11.688497 5.515748 11 6 0 1.465370 12.105480 4.226609 12 6 0 -0.144990 10.402892 5.142852 13 6 0 -0.085086 9.167211 4.201970 14 6 0 -1.387787 8.320200 4.370313 15 6 0 -1.375311 7.097882 3.445199 16 6 0 -1.519083 7.872600 5.797876 17 6 0 -2.201535 7.295840 8.059982 18 6 0 -0.887851 7.036258 7.763464 19 6 0 3.017118 4.742023 11.213145 20 6 0 0.112478 6.452948 8.663845 21 6 0 -0.089551 6.420099 10.051926 22 6 0 0.857733 5.856863 10.892160 23 6 0 2.035653 5.320762 10.350529 24 6 0 2.253386 5.355758 8.965936 25 6 0 1.296606 5.918269 8.134723 26 6 0 0.059699 9.645614 2.766268 27 6 0 1.200300 9.326770 2.029631 28 6 0 1.345777 9.805292 0.735367 29 6 0 0.387847 10.604201 0.126935 30 6 0 -0.755476 10.928780 0.851347 31 6 0 -0.898596 10.448955 2.144234 32 1 0 4.022044 11.722464 5.992446 33 1 0 0.810977 12.491653 3.458176 34 1 0 0.855569 7.946879 5.349864 35 1 0 -2.243421 8.954070 4.123286 36 1 0 -2.739601 7.103062 8.977558 37 1 0 -0.985841 6.854448 10.483510 38 1 0 0.697925 5.836712 11.965260 39 1 0 3.166178 4.940330 8.551265 40 1 0 1.456532 5.940792 7.062118 41 1 0 1.970601 8.710540 2.476551 42 1 0 0.536256 10.961496 -0.886371 43 1 0 -1.537080 11.549962 0.426748 44 1 0 -0.973300 11.057943 4.870502 45 1 0 -0.280338 10.077079 6.175394 46 1 0 -0.495811 6.482832 3.648751 47 1 0 -2.271328 6.491205 3.599227 48 1 0 -1.345526 7.410960 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623641 4.241398 4.795002 0.000000 5 N 5.412415 3.864388 5.493188 2.824621 0.000000 6 N 5.910263 5.165140 6.057187 3.048398 1.349096 7 N 7.602417 5.281112 5.338795 4.407893 2.190356 8 N 2.553866 5.228754 7.397038 2.729889 4.346034 9 N 9.345298 12.619928 13.031491 8.923525 10.065971 10 C 7.191943 5.809728 5.924081 3.986395 2.080445 11 C 6.560652 3.977830 5.030828 3.744493 1.345030 12 C 4.052734 3.006709 5.793418 2.422942 1.442018 13 C 4.016826 2.878996 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900256 2.441304 3.831318 15 C 3.744723 3.804173 5.649432 2.945056 5.024436 16 C 1.735699 4.199167 7.173287 2.923546 4.247553 17 C 1.715163 6.299909 9.521808 4.943128 5.870296 18 C 2.541923 6.308950 8.757194 4.029346 5.287239 19 C 8.184715 11.505389 12.141616 7.890483 9.068966 20 C 3.980243 7.582667 9.428239 4.687317 5.980282 21 C 4.700862 8.666020 10.766706 6.000065 6.952086 22 C 6.075454 9.886863 11.544486 6.878650 7.853975 23 C 6.760070 10.151442 11.118277 6.680707 7.907179 24 C 6.290420 9.249844 9.827569 5.533098 7.067657 25 C 4.973107 7.935838 8.912304 4.403716 6.056803 26 C 5.254106 2.376366 3.627590 2.356926 2.961216 27 C 6.423441 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032707 4.574777 29 C 7.847051 3.620508 2.355493 4.945423 5.050488 30 C 6.924630 2.347068 3.613778 4.796094 4.634353 31 C 5.592081 1.355991 4.072803 3.683832 3.627738 32 H 7.984320 6.884010 6.540481 4.705183 3.122399 33 H 6.735179 3.359727 4.835489 4.234703 2.133798 34 H 4.082473 4.770200 5.746512 0.978423 3.226005 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211838 10.601493 6.004570 6.788783 37 H 4.427232 8.675060 11.297780 6.503507 7.195613 38 H 6.777359 10.748090 12.584942 7.897611 8.693809 39 H 7.115854 9.693483 9.665389 5.728351 7.407714 40 H 4.910987 7.321464 7.920175 3.569734 5.583948 41 H 6.562220 4.515097 2.593322 2.247236 3.692667 42 H 8.885881 4.508840 2.598926 5.990174 6.013270 43 H 7.365883 2.559652 4.513849 5.766150 5.371836 44 H 4.112568 2.312556 6.123381 3.364487 2.072793 45 H 3.470342 3.842732 6.736312 2.720302 2.045498 46 H 4.222264 4.647415 5.539230 2.601401 5.140877 47 H 3.518839 4.380669 6.627276 3.931907 5.938105 48 H 4.645733 3.477143 4.927388 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418639 6.380611 0.000000 9 N 9.068415 11.139889 7.617360 0.000000 10 C 1.321541 1.358160 5.697726 9.826971 0.000000 11 C 2.203607 1.321642 5.615925 11.226381 2.086229 12 C 2.429332 3.594723 3.342532 9.958025 3.465685 13 C 3.269801 4.340615 2.936963 9.934407 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689194 15 C 5.703166 6.831420 3.157243 10.328865 6.705205 16 C 4.703388 6.393439 1.304071 8.880263 5.960970 17 C 5.984679 7.994719 2.304952 7.760335 7.305173 18 C 5.194365 7.310566 1.376132 6.856445 6.497384 19 C 8.138208 10.270234 6.471681 1.163244 8.984155 20 C 5.559816 7.790021 2.454844 5.389723 6.779439 21 C 6.445890 8.704077 3.724362 4.831495 7.628937 22 C 7.158519 9.412154 4.867716 3.508887 8.229670 23 C 7.090999 9.290995 5.075290 2.592341 8.059504 24 C 6.293149 8.437401 4.238790 3.509739 7.255671 25 C 5.477151 7.648061 2.858158 4.832670 6.575340 26 C 3.964576 4.233874 4.395561 11.256472 4.548118 27 C 4.295320 4.257516 5.159176 11.407782 4.599851 28 C 5.361558 4.785051 6.514160 12.717353 5.413764 29 C 6.062359 5.263812 7.187359 13.814384 6.108304 30 C 5.833131 5.240322 6.663799 13.698329 6.068670 31 C 4.854134 4.745704 5.331747 12.485015 5.339362 32 H 2.100447 2.150474 6.321515 9.521535 1.081604 33 H 3.231117 2.150031 6.100525 12.171422 3.146382 34 H 3.231083 4.974772 1.877824 8.086146 4.341708 35 H 5.084067 6.088946 3.317827 10.925481 6.120037 36 H 6.847959 8.886484 3.348828 7.721686 8.157823 37 H 6.807905 9.029038 4.065804 5.637416 8.021771 38 H 7.978740 10.218781 5.828276 3.489238 9.021091 39 H 6.566761 8.585613 4.881135 3.491242 7.400352 40 H 5.096723 7.144578 2.510968 5.648938 6.162150 41 H 4.079306 4.321762 4.904913 10.593074 4.390197 42 H 7.000113 5.970284 8.263761 14.812608 6.916889 43 H 6.638019 5.933143 7.425975 14.616239 6.853791 44 H 3.261437 3.969497 4.054145 10.892009 4.124919 45 H 2.523507 4.200100 2.743276 9.134695 3.759601 46 H 5.587949 6.846487 2.960308 9.582366 6.570373 47 H 6.615420 7.835778 3.473628 10.542388 7.682450 48 H 6.030448 6.810520 4.158382 11.272829 6.881263 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545382 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412311 2.952891 2.505849 1.501838 2.481118 17 C 7.160557 4.732103 4.781804 3.914736 4.692340 18 C 6.613924 4.330551 4.227249 3.662228 4.346128 19 C 10.268403 8.882164 8.852262 8.889932 9.229545 20 C 7.312352 5.297711 5.226336 4.916486 5.464771 21 C 8.287077 6.321766 6.462865 6.129969 6.764718 22 C 9.156637 7.397728 7.523693 7.324266 7.872982 23 C 9.157512 7.596260 7.556288 7.515288 7.904203 24 C 8.284982 6.770653 6.533835 6.570069 6.832348 25 C 7.320070 5.580443 5.285002 5.210185 5.524696 26 C 3.187389 2.502703 1.520221 2.534739 3.001855 27 C 3.552212 3.558088 2.529177 3.631828 3.688569 28 C 4.182576 4.690995 3.804189 4.784423 4.698678 29 C 4.496913 5.048155 4.346782 5.135738 5.139443 30 C 4.208227 4.366493 3.844375 4.425791 4.667766 31 C 3.559311 3.092208 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157872 6.593405 7.550276 33 H 1.080671 2.848672 3.522510 4.802872 5.820033 34 H 4.350577 2.660070 1.921380 2.476193 3.053747 35 H 4.867976 2.746272 2.170260 1.093125 2.158437 36 H 8.079448 5.685584 5.840668 4.953336 5.698098 37 H 8.528222 6.466924 6.754108 6.299298 7.053281 38 H 9.988651 8.252622 8.483750 8.258397 8.858911 39 H 8.540185 7.240214 6.881396 7.045742 7.166036 40 H 6.785541 5.114567 4.578953 4.582308 4.737119 41 H 3.852737 3.801176 2.722401 3.875238 3.838498 42 H 5.321139 6.093247 5.431090 6.189598 6.110982 43 H 4.874653 5.049288 4.694474 5.099545 5.381285 44 H 2.731124 1.090579 2.193337 2.813756 4.227905 45 H 3.310539 1.091154 2.181831 2.751615 4.186711 46 H 5.982836 4.209785 2.771396 2.166148 1.092356 47 H 6.773226 4.712259 3.507700 2.172657 1.092990 48 H 5.769085 4.233848 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531964 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717579 1.402858 26 C 3.850555 6.217558 5.716516 10.204963 6.706513 27 C 4.869222 7.215421 6.517949 10.423899 7.311293 28 C 6.129577 8.516499 7.877232 11.756441 8.695976 29 C 6.577051 8.976826 8.524916 12.813362 9.496713 30 C 5.864424 8.200839 7.933889 12.644179 9.045525 31 C 4.513503 6.829046 6.574371 11.408200 7.713343 32 H 6.750067 7.912183 7.014563 8.774516 7.084411 33 H 5.677943 7.566263 7.154220 11.183174 8.003303 34 H 2.417686 4.136965 3.113552 7.022924 3.710321 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673415 3.409659 40 H 3.766228 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048372 9.604958 13.828768 10.569447 43 H 6.509403 8.763864 8.638426 13.543822 9.826004 44 H 3.362189 5.082791 4.954844 9.800174 6.064185 45 H 2.556705 3.870138 3.483910 8.044562 4.413730 46 H 2.756316 4.798900 4.170232 8.520044 5.051938 47 H 2.703364 4.533282 4.421759 9.433931 5.597709 48 H 3.435156 5.727178 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969130 9.001201 8.951523 7.851816 6.651568 27 C 8.629581 9.523761 9.272716 8.061653 6.992804 28 C 10.015886 10.908196 10.631947 9.400233 8.358340 29 C 10.781469 11.774892 11.625484 10.447695 9.322472 30 C 10.267536 11.364185 11.378696 10.293608 9.075452 31 C 8.911668 10.034850 10.111947 9.078065 7.825087 32 H 7.842171 8.271961 7.995025 7.246015 6.760624 33 H 9.008455 9.964274 10.021280 9.128908 8.081789 34 H 5.033259 5.923278 5.770247 4.663022 3.473502 35 H 6.797715 8.063963 8.383911 7.524651 6.151383 36 H 2.939978 4.261400 5.278702 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177814 8.955692 8.572885 7.310721 6.345547 42 H 11.860112 12.841122 12.662307 11.464763 10.363031 43 H 11.002494 12.152010 12.249440 11.209528 9.957842 44 H 7.009833 8.164820 8.485266 7.726512 6.497989 45 H 5.332673 6.430654 6.739297 6.041337 4.860188 46 H 6.416357 7.395329 7.257586 6.091045 4.863686 47 H 6.811940 7.961174 8.093213 7.110825 5.799063 48 H 7.819025 8.911515 8.890395 7.765936 6.489642 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515588 5.422683 6.202809 6.990145 7.062969 33 H 3.023755 3.494109 3.862154 3.852101 3.419342 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061357 4.101103 36 H 7.271917 8.291043 9.587809 10.018605 9.198270 37 H 8.272822 9.075222 10.448455 11.099834 10.460965 38 H 9.976799 10.542752 11.928112 12.766011 12.310994 39 H 8.078125 8.101681 9.384561 10.524633 10.513307 40 H 5.842189 6.070950 7.414473 8.425333 8.267205 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955808 4.027125 45 H 3.453105 4.465715 5.684366 6.108043 5.412636 46 H 3.330249 3.685963 4.787274 5.492698 5.259215 47 H 4.009713 4.749343 5.680520 6.003729 5.435137 48 H 2.665282 3.207410 3.967531 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375207 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428717 4.969358 4.922951 0.000000 35 H 2.821327 7.100268 4.720828 3.481762 0.000000 36 H 7.828067 8.716055 8.491591 5.176625 5.218849 37 H 9.081388 8.303381 9.184876 5.562240 6.814863 38 H 10.966960 9.020329 10.801459 6.945583 8.936778 39 H 9.376427 7.299136 9.407923 4.962582 8.061071 40 H 7.075008 6.415121 7.504594 2.705061 5.604126 41 H 3.371173 5.063756 4.074940 3.175280 4.530896 42 H 3.392059 7.749059 4.614319 6.934010 6.070670 43 H 2.137670 7.868329 3.948380 6.553170 4.571867 44 H 2.794456 5.162732 2.689579 3.640504 2.568622 45 H 4.095215 4.609907 3.795315 2.551379 3.053849 46 H 4.260979 7.304633 6.152231 2.619818 3.063715 47 H 4.434544 8.526435 6.747286 3.867970 2.518158 48 H 3.081187 7.766447 5.620255 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324946 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303758 4.963535 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187374 8.734816 9.995709 7.248865 5.381747 42 H 11.086743 12.184367 13.836689 11.499561 9.446315 43 H 9.712741 11.112613 13.068042 11.481099 9.189811 44 H 5.968988 7.012516 8.966038 8.252786 6.073919 45 H 4.769159 5.426135 7.242945 6.626419 4.572949 46 H 5.815107 6.862373 8.426553 6.310635 3.969449 47 H 5.433240 7.012686 8.901423 7.516273 5.117764 48 H 6.732369 8.112310 9.908609 8.019873 5.635961 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952281 4.506315 0.000000 45 H 4.540440 7.163627 6.065947 1.773424 0.000000 46 H 3.524191 6.456851 6.094370 4.759445 4.398747 47 H 4.917296 6.927237 6.016208 4.914886 4.843467 48 H 3.562544 5.190041 4.588581 4.421627 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594044637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050070378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2434 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 954. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3096 1478. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000306 -0.000003071 -0.000001947 2 9 -0.000000448 -0.000001539 -0.000000836 3 9 0.000002221 0.000002847 0.000001365 4 8 0.000000710 0.000000720 0.000000490 5 7 -0.000002035 0.000000748 0.000000957 6 7 -0.000002345 0.000001470 0.000001388 7 7 -0.000002778 0.000002221 0.000002019 8 7 0.000000433 -0.000000897 -0.000000743 9 7 0.000000071 0.000001734 0.000001149 10 6 -0.000002724 0.000002316 0.000002204 11 6 -0.000002486 0.000001144 0.000001308 12 6 -0.000001375 -0.000000290 0.000000058 13 6 0.000000023 -0.000000127 -0.000000140 14 6 0.000000794 -0.000001203 -0.000001059 15 6 0.000002334 -0.000001110 -0.000001251 16 6 0.000000454 -0.000001731 -0.000001114 17 6 -0.000000344 -0.000002666 -0.000001656 18 6 0.000000005 -0.000001519 -0.000000970 19 6 -0.000000001 0.000001221 0.000000771 20 6 -0.000000029 -0.000000791 -0.000000611 21 6 -0.000000759 -0.000001259 -0.000000613 22 6 -0.000000814 -0.000000574 -0.000000201 23 6 0.000000090 0.000000486 0.000000325 24 6 0.000000768 0.000000986 0.000000471 25 6 0.000000714 0.000000351 0.000000034 26 6 0.000000521 0.000000277 0.000000052 27 6 0.000001196 0.000001402 0.000000679 28 6 0.000001529 0.000001793 0.000000795 29 6 0.000001200 0.000001054 0.000000423 30 6 0.000000486 -0.000000053 -0.000000123 31 6 0.000000219 -0.000000431 -0.000000304 32 1 -0.000003021 0.000003072 0.000002694 33 1 -0.000002268 0.000000808 0.000001035 34 1 0.000000608 0.000000471 0.000000149 35 1 0.000000366 -0.000001950 -0.000001358 36 1 -0.000000779 -0.000003298 -0.000001997 37 1 -0.000001377 -0.000002116 -0.000001052 38 1 -0.000001336 -0.000000940 -0.000000312 39 1 0.000001350 0.000001849 0.000000887 40 1 0.000001332 0.000000659 0.000000144 41 1 0.000001514 0.000001978 0.000000942 42 1 0.000001457 0.000001391 0.000000573 43 1 0.000000220 -0.000000643 -0.000000466 44 1 -0.000001862 -0.000000997 -0.000000249 45 1 -0.000001747 -0.000000704 -0.000000081 46 1 0.000002766 -0.000000364 -0.000000854 47 1 0.000002787 -0.000001872 -0.000001838 48 1 0.000002667 -0.000000850 -0.000001140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000032 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= 5.18D-11 DEPred=-1.09D-11 R=-4.78D+00 Trust test=-4.78D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -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 0.00308 0.00322 0.00442 0.00781 Eigenvalues --- 0.00865 0.00991 0.01461 0.01564 0.01653 Eigenvalues --- 0.01808 0.01900 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02171 0.02178 0.02193 Eigenvalues --- 0.02196 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02237 0.02242 0.02267 0.02286 0.02441 Eigenvalues --- 0.02484 0.02568 0.03169 0.03366 0.04599 Eigenvalues --- 0.04803 0.04864 0.05160 0.05494 0.05548 Eigenvalues --- 0.05640 0.06034 0.06443 0.06699 0.06923 Eigenvalues --- 0.07588 0.08460 0.08473 0.09407 0.12498 Eigenvalues --- 0.15029 0.15625 0.15738 0.15912 0.15987 Eigenvalues --- 0.15997 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16016 0.16056 0.16139 0.16855 0.18441 Eigenvalues --- 0.19335 0.20196 0.20806 0.22019 0.22135 Eigenvalues --- 0.22656 0.22969 0.23411 0.23633 0.23926 Eigenvalues --- 0.24343 0.24734 0.24925 0.24972 0.25002 Eigenvalues --- 0.25170 0.25527 0.25779 0.25845 0.26918 Eigenvalues --- 0.27853 0.29410 0.30189 0.30329 0.30472 Eigenvalues --- 0.31682 0.33338 0.34400 0.34470 0.34537 Eigenvalues --- 0.34648 0.34702 0.34932 0.34977 0.35304 Eigenvalues --- 0.35360 0.35388 0.35427 0.35433 0.35454 Eigenvalues --- 0.35724 0.35944 0.35960 0.36538 0.37141 Eigenvalues --- 0.40264 0.41209 0.42051 0.42205 0.42307 Eigenvalues --- 0.43059 0.43718 0.45369 0.46220 0.46469 Eigenvalues --- 0.46634 0.46972 0.47016 0.47121 0.47426 Eigenvalues --- 0.47802 0.47919 0.49118 0.50019 0.52242 Eigenvalues --- 0.52738 0.53981 0.54238 0.55849 0.59391 Eigenvalues --- 0.64276 0.67644 1.26141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.64511557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56072325D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 -0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 -0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 -0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 -0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 -0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 -0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 -0.00000 -0.00000 -0.83546 D7 -2.94220 -0.00000 0.00000 0.00000 0.00000 -2.94220 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 -0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D12 -3.05314 0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09609 D14 -1.55949 -0.00000 0.00000 -0.00001 -0.00001 -1.55950 D15 2.58407 -0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53485 -0.00000 0.00000 -0.00001 -0.00001 0.53484 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66616 D19 -2.71537 -0.00000 0.00000 -0.00001 -0.00001 -2.71538 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D25 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 -0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 -3.13816 -0.00000 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-0.00000 0.03180 D103 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 -0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 0.00000 0.00000 -0.00971 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=-6.446242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981721 6.703363 2 9 0 -2.019125 10.795485 2.824710 3 9 0 2.458101 9.483316 0.049518 4 8 0 1.048858 8.394396 4.501523 5 7 0 1.084613 11.154927 5.098722 6 7 0 2.103597 10.869117 5.935409 7 7 0 2.711660 12.476432 4.463109 8 7 0 -0.528919 7.361620 6.475423 9 7 0 3.815436 4.270367 11.915545 10 6 0 3.051754 11.688487 5.515762 11 6 0 1.465390 12.105467 4.226604 12 6 0 -0.144989 10.402898 5.142849 13 6 0 -0.085087 9.167215 4.201969 14 6 0 -1.387789 8.320206 4.370315 15 6 0 -1.375317 7.097888 3.445200 16 6 0 -1.519083 7.872605 5.797877 17 6 0 -2.201537 7.295838 8.059981 18 6 0 -0.887851 7.036260 7.763464 19 6 0 3.017122 4.742029 11.213145 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089564 6.420073 10.051923 22 6 0 0.857721 5.856838 10.892157 23 6 0 2.035656 5.320766 10.350529 24 6 0 2.253402 5.355791 8.965939 25 6 0 1.296620 5.918300 8.134726 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200294 9.326765 2.029627 28 6 0 1.345768 9.805283 0.735361 29 6 0 0.387839 10.604194 0.126930 30 6 0 -0.755481 10.928777 0.851345 31 6 0 -0.898598 10.448956 2.144233 32 1 0 4.022044 11.722453 5.992471 33 1 0 0.811007 12.491636 3.458160 34 1 0 0.855569 7.946884 5.349865 35 1 0 -2.243422 8.954077 4.123290 36 1 0 -2.739604 7.103058 8.977556 37 1 0 -0.985866 6.854398 10.483507 38 1 0 0.697902 5.836665 11.965255 39 1 0 3.166205 4.940386 8.551269 40 1 0 1.456557 5.940844 7.062123 41 1 0 1.970594 8.710534 2.476546 42 1 0 0.536246 10.961486 -0.886377 43 1 0 -1.537084 11.549961 0.426747 44 1 0 -0.973294 11.057952 4.870495 45 1 0 -0.280342 10.077086 6.175391 46 1 0 -0.495816 6.482836 3.648750 47 1 0 -2.271333 6.491212 3.599232 48 1 0 -1.345534 7.410966 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412420 3.864391 5.493196 2.824616 0.000000 6 N 5.910260 5.165143 6.057212 3.048401 1.349096 7 N 7.602423 5.281122 5.338803 4.407880 2.190356 8 N 2.553866 5.228753 7.397036 2.729888 4.346030 9 N 9.345299 12.619927 13.031492 8.923525 10.065964 10 C 7.191942 5.809735 5.924106 3.986391 2.080445 11 C 6.560661 3.977839 5.030824 3.744480 1.345030 12 C 4.052741 3.006706 5.793421 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985714 5.900253 2.441304 3.831318 15 C 3.744718 3.804172 5.649426 2.945059 5.024436 16 C 1.735699 4.199166 7.173285 2.923546 4.247551 17 C 1.715163 6.299911 9.521807 4.943129 5.870299 18 C 2.541923 6.308950 8.757194 4.029347 5.287238 19 C 8.184716 11.505388 12.141617 7.890483 9.068959 20 C 3.980243 7.582667 9.428239 4.687317 5.980279 21 C 4.700862 8.666029 10.766715 6.000075 6.952103 22 C 6.075454 9.886870 11.544496 6.878659 7.853988 23 C 6.760071 10.151441 11.118278 6.680707 7.907174 24 C 6.290422 9.249835 9.827559 5.533087 7.067631 25 C 4.973109 7.935829 8.912293 4.403704 6.056776 26 C 5.254107 2.376366 3.627589 2.356927 2.961221 27 C 6.423441 3.626838 2.351045 2.646227 3.574200 28 C 7.602111 4.082693 1.345856 4.032708 4.574785 29 C 7.847050 3.620509 2.355493 4.945424 5.050497 30 C 6.924631 2.347068 3.613778 4.796095 4.634360 31 C 5.592082 1.355991 4.072803 3.683832 3.627743 32 H 7.984315 6.884018 6.540515 4.705181 3.122399 33 H 6.735195 3.359737 4.835468 4.234685 2.133798 34 H 4.082475 4.770199 5.746512 0.978423 3.225999 35 H 2.858042 2.264377 6.243399 3.360864 4.107435 36 H 2.451462 7.211840 10.601492 6.004571 6.788788 37 H 4.427232 8.675077 11.297798 6.503524 7.195647 38 H 6.777358 10.748103 12.584957 7.897624 8.693834 39 H 7.115856 9.693468 9.665371 5.728332 7.407674 40 H 4.910990 7.321447 7.920153 3.569708 5.583901 41 H 6.562220 4.515097 2.593322 2.247237 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013280 43 H 7.365884 2.559652 4.513849 5.766150 5.371843 44 H 4.112582 2.312550 6.123379 3.364487 2.072794 45 H 3.470346 3.842724 6.736316 2.720304 2.045497 46 H 4.222261 4.647413 5.539222 2.601403 5.140876 47 H 3.518831 4.380669 6.627270 3.931909 5.938105 48 H 4.645729 3.477142 4.927383 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418630 6.380600 0.000000 9 N 9.068403 11.139866 7.617361 0.000000 10 C 1.321541 1.358160 5.697714 9.826949 0.000000 11 C 2.203607 1.321642 5.615918 11.226367 2.086229 12 C 2.429331 3.594723 3.342533 9.958027 3.465685 13 C 3.269805 4.340611 2.936963 9.934407 4.233514 14 C 4.597417 5.838519 2.467393 10.020241 5.689193 15 C 5.703170 6.831416 3.157245 10.328868 6.705206 16 C 4.703383 6.393435 1.304071 8.880263 5.960965 17 C 5.984673 7.994720 2.304952 7.760336 7.305168 18 C 5.194357 7.310560 1.376132 6.856446 6.497374 19 C 8.138196 10.270213 6.471682 1.163244 8.984133 20 C 5.559807 7.790010 2.454844 5.389724 6.779426 21 C 6.445901 8.704090 3.724365 4.831495 7.628946 22 C 7.158527 9.412161 4.867718 3.508887 8.229674 23 C 7.090987 9.290976 5.075290 2.592341 8.059485 24 C 6.293117 8.437357 4.238788 3.509740 7.255627 25 C 5.477116 7.648020 2.858155 4.832670 6.575297 26 C 3.964588 4.233877 4.395560 11.256472 4.548128 27 C 4.295339 4.257519 5.159175 11.407782 4.599867 28 C 5.361581 4.785060 6.514159 12.717353 5.413787 29 C 6.062379 5.263827 7.187357 13.814385 6.108327 30 C 5.833145 5.240337 6.663798 13.698329 6.068689 31 C 4.854145 4.745714 5.331746 12.485015 5.339375 32 H 2.100447 2.150474 6.321501 9.521506 1.081604 33 H 3.231117 2.150031 6.100521 12.171410 3.146382 34 H 3.231080 4.974757 1.877824 8.086145 4.341698 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847953 8.886487 3.348829 7.721688 8.157819 37 H 6.807933 9.029072 4.065809 5.637416 8.021800 38 H 7.978760 10.218802 5.828279 3.489238 9.021109 39 H 6.566713 8.585549 4.881132 3.491243 7.400288 40 H 5.096668 7.144513 2.510963 5.648938 6.162085 41 H 4.079327 4.321759 4.904912 10.593074 4.390211 42 H 7.000135 5.970301 8.263760 14.812609 6.916914 43 H 6.638031 5.933160 7.425974 14.616239 6.853809 44 H 3.261435 3.969500 4.054150 10.892014 4.124919 45 H 2.523503 4.200100 2.743277 9.134700 3.759599 46 H 5.587953 6.846478 2.960311 9.582370 6.570372 47 H 6.615421 7.835774 3.473629 10.542390 7.682449 48 H 6.030455 6.810519 4.158384 11.272833 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501838 2.481117 17 C 7.160563 4.732111 4.781806 3.914735 4.692337 18 C 6.613923 4.330557 4.227250 3.662228 4.346127 19 C 10.268390 8.882166 8.852263 8.889933 9.229548 20 C 7.312347 5.297715 5.226337 4.916487 5.464772 21 C 8.287094 6.321786 6.462876 6.129973 6.764716 22 C 9.156649 7.397745 7.523702 7.324270 7.872981 23 C 9.157501 7.596263 7.556289 7.515289 7.904205 24 C 8.284949 6.770641 6.533826 6.570067 6.832353 25 C 7.320037 5.580429 5.284992 5.210182 5.524702 26 C 3.187387 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558090 2.529177 3.631826 3.688565 28 C 4.182575 4.690997 3.804189 4.784421 4.698673 29 C 4.496917 5.048155 4.346782 5.135735 5.139438 30 C 4.208234 4.366492 3.844374 4.425789 4.667761 31 C 3.559316 3.092207 2.557135 3.118706 3.626215 32 H 3.130730 4.452780 5.157875 6.593404 7.550278 33 H 1.080671 2.848672 3.522502 4.802871 5.820026 34 H 4.350564 2.660070 1.921381 2.476195 3.053750 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079457 5.685592 5.840671 4.953335 5.698094 37 H 8.528259 6.466958 6.754127 6.299305 7.053277 38 H 9.988675 8.252647 8.483764 8.258402 8.858908 39 H 8.540134 7.240191 6.881380 7.045738 7.166043 40 H 6.785486 5.114537 4.578932 4.582303 4.737129 41 H 3.852727 3.801179 2.722402 3.875237 3.838494 42 H 5.321144 6.093248 5.431090 6.189595 6.110976 43 H 4.874664 5.049287 4.694473 5.099543 5.381281 44 H 2.731129 1.090579 2.193337 2.813760 4.227907 45 H 3.310540 1.091154 2.181831 2.751612 4.186709 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717021 3.032364 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204963 6.706514 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129575 8.516499 7.877232 11.756442 8.695976 29 C 6.577049 8.976825 8.524916 12.813363 9.496713 30 C 5.864423 8.200839 7.933890 12.644180 9.045526 31 C 4.513502 6.829047 6.574372 11.408200 7.713344 32 H 6.750059 7.912174 7.014549 8.774488 7.084392 33 H 5.677944 7.566274 7.154222 11.183163 8.003301 34 H 2.417686 4.136966 3.113553 7.022924 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747035 2.727877 4.584581 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593854 2.152746 41 H 4.889910 7.112159 6.239023 9.652586 6.843388 42 H 7.644921 10.048371 9.604958 13.828768 10.569447 43 H 6.509402 8.763865 8.638427 13.543822 9.826004 44 H 3.362196 5.082805 4.954854 9.800179 6.064194 45 H 2.556704 3.870144 3.483916 8.044567 4.413737 46 H 2.756316 4.798897 4.170233 8.520048 5.051940 47 H 2.703362 4.533275 4.421757 9.433932 5.597707 48 H 3.435156 5.727174 5.397663 10.191041 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969140 9.001210 8.951523 7.851806 6.651558 27 C 8.629591 9.523770 9.272717 8.061643 6.992793 28 C 10.015896 10.908205 10.631947 9.400223 8.358330 29 C 10.781479 11.774901 11.625485 10.447686 9.322462 30 C 10.267546 11.364194 11.378696 10.293599 9.075442 31 C 8.911678 10.034858 10.111947 9.078056 7.825077 32 H 7.842175 8.271960 7.994999 7.245964 6.760576 33 H 9.008475 9.964289 10.021272 9.128878 8.081760 34 H 5.033268 5.923285 5.770247 4.663013 3.473491 35 H 6.797719 8.063966 8.383911 7.524649 6.151379 36 H 2.939974 4.261398 5.278705 5.289914 4.290119 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145172 1.084696 41 H 8.177824 8.955701 8.572886 7.310711 6.345536 42 H 11.860122 12.841131 12.662307 11.464753 10.363021 43 H 11.002504 12.152019 12.249440 11.209519 9.957833 44 H 7.009857 8.164841 8.485273 7.726504 6.497980 45 H 5.332696 6.430674 6.739303 6.041328 4.860176 46 H 6.416355 7.395329 7.257589 6.091053 4.863694 47 H 6.811931 7.961167 8.093214 7.110834 5.799072 48 H 7.819025 8.911515 8.890399 7.765941 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515601 5.422705 6.202838 6.990173 7.062991 33 H 3.023744 3.494090 3.862136 3.852091 3.419341 34 H 3.192816 3.612048 4.998759 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101101 36 H 7.271919 8.291044 9.587809 10.018605 9.198271 37 H 8.272840 9.075240 10.448473 11.099852 10.460984 38 H 9.976813 10.542766 11.928126 12.766026 12.311008 39 H 8.078108 8.101663 9.384543 10.524616 10.513291 40 H 5.842169 6.070927 7.414452 8.425313 8.267186 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973919 4.903730 4.955804 4.027120 45 H 3.453104 4.465717 5.684368 6.108043 5.412633 46 H 3.330245 3.685957 4.787267 5.492690 5.259210 47 H 4.009711 4.749339 5.680515 6.003724 5.435134 48 H 2.665280 3.207407 3.967526 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375221 0.000000 33 H 2.970134 4.162347 0.000000 34 H 4.428717 4.969349 4.922936 0.000000 35 H 2.821326 7.100268 4.720832 3.481762 0.000000 36 H 7.828068 8.716045 8.491605 5.176626 5.218848 37 H 9.081406 8.303405 9.184917 5.562256 6.814870 38 H 10.966974 9.020343 10.801486 6.945594 8.936782 39 H 9.376411 7.299065 9.407874 4.962566 8.061066 40 H 7.074989 6.415052 7.504543 2.705035 5.604121 41 H 3.371173 5.063777 4.074917 3.175280 4.530895 42 H 3.392059 7.749091 4.614310 6.934011 6.070668 43 H 2.137670 7.868351 3.948386 6.553170 4.571865 44 H 2.794452 5.162732 2.689586 3.640505 2.568624 45 H 4.095212 4.609904 3.795318 2.551381 3.053843 46 H 4.260975 7.304634 6.152218 2.619822 3.063715 47 H 4.434542 8.526434 6.747282 3.867973 2.518159 48 H 3.081184 7.766455 5.620247 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324933 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756826 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734834 9.995723 7.248846 5.381723 42 H 11.086742 12.184386 13.836704 11.499544 9.446295 43 H 9.712741 11.112631 13.068056 11.481083 9.189793 44 H 5.969002 7.012554 8.966067 8.252767 6.073896 45 H 4.769166 5.426172 7.242973 6.626400 4.572922 46 H 5.815104 6.862369 8.426551 6.310646 3.969463 47 H 5.433232 7.012672 8.901412 7.516287 5.117782 48 H 6.732365 8.112309 9.908608 8.019880 5.635968 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952277 4.506310 0.000000 45 H 4.540445 7.163627 6.065943 1.773424 0.000000 46 H 3.524185 6.456844 6.094366 4.759447 4.398747 47 H 4.917292 6.927232 6.016205 4.914889 4.843464 48 H 3.562542 5.190034 4.588576 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594084107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050109936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2582 2508. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3420 1022. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000158 -0.000003110 -0.000001971 2 9 -0.000000500 -0.000001497 -0.000000936 3 9 0.000002210 0.000002867 0.000001363 4 8 0.000000622 0.000000869 0.000000266 5 7 -0.000002143 0.000000813 0.000000856 6 7 -0.000002138 0.000001338 0.000001593 7 7 -0.000002973 0.000002267 0.000002208 8 7 0.000000392 -0.000000956 -0.000000710 9 7 -0.000000015 0.000001790 0.000001086 10 6 -0.000002757 0.000002318 0.000001965 11 6 -0.000002196 0.000001229 0.000001264 12 6 -0.000001517 -0.000000507 0.000000098 13 6 0.000000200 -0.000000099 -0.000000113 14 6 0.000000790 -0.000001344 -0.000000925 15 6 0.000002370 -0.000001033 -0.000001182 16 6 0.000000330 -0.000001603 -0.000001238 17 6 -0.000000438 -0.000002677 -0.000001683 18 6 -0.000000023 -0.000001493 -0.000000865 19 6 0.000000248 0.000001065 0.000000947 20 6 0.000000001 -0.000000807 -0.000000454 21 6 -0.000000772 -0.000001214 -0.000000720 22 6 -0.000000773 -0.000000557 -0.000000214 23 6 -0.000000118 0.000000596 0.000000301 24 6 0.000000757 0.000000967 0.000000356 25 6 0.000000713 0.000000300 0.000000047 26 6 0.000000573 0.000000268 0.000000098 27 6 0.000001303 0.000001395 0.000000573 28 6 0.000001473 0.000001785 0.000000865 29 6 0.000001226 0.000001066 0.000000424 30 6 0.000000553 -0.000000059 -0.000000178 31 6 0.000000136 -0.000000378 -0.000000340 32 1 -0.000003073 0.000003057 0.000002657 33 1 -0.000002296 0.000000779 0.000001045 34 1 0.000000497 0.000000457 0.000000226 35 1 0.000000383 -0.000001959 -0.000001356 36 1 -0.000000710 -0.000003321 -0.000001991 37 1 -0.000001360 -0.000002074 -0.000001058 38 1 -0.000001308 -0.000000923 -0.000000287 39 1 0.000001360 0.000001804 0.000000906 40 1 0.000001313 0.000000638 0.000000123 41 1 0.000001503 0.000001973 0.000000956 42 1 0.000001446 0.000001387 0.000000599 43 1 0.000000212 -0.000000646 -0.000000467 44 1 -0.000001843 -0.000001002 -0.000000260 45 1 -0.000001715 -0.000000638 0.000000009 46 1 0.000002762 -0.000000372 -0.000000860 47 1 0.000002780 -0.000001895 -0.000001857 48 1 0.000002668 -0.000000862 -0.000001167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000049 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= 1.18D-11 DEPred=-6.45D-12 R=-1.83D+00 Trust test=-1.83D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00315 0.00354 0.00475 0.00760 Eigenvalues --- 0.00871 0.00993 0.01465 0.01561 0.01653 Eigenvalues --- 0.01808 0.01900 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02193 Eigenvalues --- 0.02196 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02270 0.02286 0.02438 Eigenvalues --- 0.02485 0.02571 0.03172 0.03366 0.04600 Eigenvalues --- 0.04806 0.04873 0.05164 0.05489 0.05544 Eigenvalues --- 0.05640 0.06037 0.06440 0.06694 0.06940 Eigenvalues --- 0.07499 0.08459 0.08479 0.09409 0.12481 Eigenvalues --- 0.14973 0.15598 0.15719 0.15908 0.15987 Eigenvalues --- 0.15997 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16016 0.16056 0.16137 0.16831 0.18453 Eigenvalues --- 0.19319 0.20181 0.20855 0.22014 0.22131 Eigenvalues --- 0.22660 0.22968 0.23409 0.23632 0.23915 Eigenvalues --- 0.24331 0.24726 0.24916 0.24970 0.25000 Eigenvalues --- 0.25169 0.25527 0.25765 0.25845 0.26914 Eigenvalues --- 0.27880 0.29409 0.30187 0.30337 0.30466 Eigenvalues --- 0.31667 0.33334 0.34392 0.34467 0.34530 Eigenvalues --- 0.34644 0.34701 0.34931 0.34979 0.35302 Eigenvalues --- 0.35360 0.35388 0.35424 0.35433 0.35454 Eigenvalues --- 0.35723 0.35944 0.35958 0.36544 0.37147 Eigenvalues --- 0.40263 0.41219 0.42009 0.42179 0.42309 Eigenvalues --- 0.43054 0.43760 0.45369 0.46161 0.46457 Eigenvalues --- 0.46629 0.46964 0.46977 0.47121 0.47421 Eigenvalues --- 0.47809 0.47915 0.49059 0.50001 0.52212 Eigenvalues --- 0.52750 0.53984 0.54235 0.55827 0.59368 Eigenvalues --- 0.64199 0.67628 1.26137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.16111007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46440632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 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 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.358918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703364 2 9 0 -2.019127 10.795475 2.824705 3 9 0 2.458118 9.483335 0.049530 4 8 0 1.048859 8.394393 4.501524 5 7 0 1.084604 11.154929 5.098720 6 7 0 2.103598 10.869119 5.935395 7 7 0 2.711633 12.476456 4.463109 8 7 0 -0.528919 7.361611 6.475421 9 7 0 3.815431 4.270354 11.915543 10 6 0 3.051744 11.688502 5.515750 11 6 0 1.465365 12.105482 4.226610 12 6 0 -0.144993 10.402891 5.142851 13 6 0 -0.085086 9.167210 4.201970 14 6 0 -1.387787 8.320198 4.370312 15 6 0 -1.375308 7.097880 3.445198 16 6 0 -1.519083 7.872599 5.797875 17 6 0 -2.201533 7.295845 8.059983 18 6 0 -0.887850 7.036259 7.763464 19 6 0 3.017117 4.742018 11.213143 20 6 0 0.112478 6.452948 8.663844 21 6 0 -0.089544 6.420110 10.051926 22 6 0 0.857739 5.856872 10.892160 23 6 0 2.035653 5.320759 10.350528 24 6 0 2.253380 5.355745 8.965933 25 6 0 1.296600 5.918257 8.134721 26 6 0 0.059700 9.645613 2.766268 27 6 0 1.200303 9.326772 2.029632 28 6 0 1.345779 9.805295 0.735368 29 6 0 0.387849 10.604202 0.126936 30 6 0 -0.755475 10.928778 0.851347 31 6 0 -0.898596 10.448953 2.144233 32 1 0 4.022039 11.722471 5.992450 33 1 0 0.810972 12.491655 3.458177 34 1 0 0.855569 7.946879 5.349864 35 1 0 -2.243421 8.954067 4.123284 36 1 0 -2.739598 7.103070 8.977561 37 1 0 -0.985830 6.854469 10.483511 38 1 0 0.697935 5.836730 11.965261 39 1 0 3.166167 4.940307 8.551261 40 1 0 1.456522 5.940772 7.062115 41 1 0 1.970604 8.710543 2.476553 42 1 0 0.536259 10.961498 -0.886370 43 1 0 -1.537080 11.549959 0.426747 44 1 0 -0.973303 11.057941 4.870500 45 1 0 -0.280341 10.077079 6.175394 46 1 0 -0.495808 6.482830 3.648752 47 1 0 -2.271325 6.491202 3.599226 48 1 0 -1.345522 7.410957 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241398 4.795003 0.000000 5 N 5.412409 3.864388 5.493186 2.824621 0.000000 6 N 5.910258 5.165140 6.057185 3.048398 1.349096 7 N 7.602412 5.281113 5.338794 4.407895 2.190356 8 N 2.553866 5.228754 7.397038 2.729889 4.346036 9 N 9.345298 12.619928 13.031490 8.923525 10.065975 10 C 7.191937 5.809728 5.924079 3.986396 2.080445 11 C 6.560646 3.977831 5.030826 3.744495 1.345030 12 C 4.052728 3.006709 5.793417 2.422942 1.442018 13 C 4.016823 2.878996 4.879608 1.404568 2.474543 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744726 3.804172 5.649435 2.945056 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247552 17 C 1.715163 6.299906 9.521808 4.943126 5.870290 18 C 2.541923 6.308948 8.757194 4.029345 5.287237 19 C 8.184715 11.505390 12.141616 7.890483 9.068969 20 C 3.980243 7.582666 9.428239 4.687316 5.980281 21 C 4.700863 8.666016 10.766702 6.000061 6.952078 22 C 6.075454 9.886859 11.544483 6.878646 7.853969 23 C 6.760070 10.151441 11.118277 6.680706 7.907182 24 C 6.290420 9.249847 9.827572 5.533101 7.067667 25 C 4.973107 7.935841 8.912308 4.403720 6.056813 26 C 5.254104 2.376366 3.627590 2.356926 2.961216 27 C 6.423440 3.626839 2.351045 2.646226 3.574192 28 C 7.602111 4.082693 1.345856 4.032708 4.574775 29 C 7.847050 3.620508 2.355493 4.945423 5.050486 30 C 6.924629 2.347068 3.613778 4.796094 4.634352 31 C 5.592078 1.355991 4.072803 3.683832 3.627738 32 H 7.984315 6.884011 6.540479 4.705184 3.122399 33 H 6.735174 3.359728 4.835488 4.234704 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226006 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211835 10.601493 6.004568 6.788777 37 H 4.427233 8.675053 11.297773 6.503499 7.195598 38 H 6.777359 10.748086 12.584936 7.897605 8.693799 39 H 7.115854 9.693488 9.665395 5.728357 7.407730 40 H 4.910986 7.321470 7.920183 3.569744 5.583966 41 H 6.562220 4.515097 2.593322 2.247236 3.692666 42 H 8.885880 4.508840 2.598926 5.990174 6.013269 43 H 7.365881 2.559652 4.513849 5.766150 5.371835 44 H 4.112562 2.312555 6.123380 3.364487 2.072793 45 H 3.470335 3.842731 6.736311 2.720302 2.045498 46 H 4.222267 4.647415 5.539233 2.601402 5.140878 47 H 3.518845 4.380668 6.627279 3.931908 5.938105 48 H 4.645736 3.477143 4.927391 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418641 6.380613 0.000000 9 N 9.068419 11.139894 7.617360 0.000000 10 C 1.321541 1.358160 5.697728 9.826977 0.000000 11 C 2.203607 1.321642 5.615927 11.226385 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269801 4.340616 2.936964 9.934407 4.233513 14 C 4.597418 5.838522 2.467392 10.020240 5.689194 15 C 5.703167 6.831421 3.157242 10.328863 6.705206 16 C 4.703388 6.393439 1.304071 8.880263 5.960970 17 C 5.984673 7.994713 2.304952 7.760335 7.305168 18 C 5.194363 7.310565 1.376132 6.856445 6.497382 19 C 8.138212 10.270239 6.471681 1.163244 8.984160 20 C 5.559816 7.790021 2.454844 5.389723 6.779440 21 C 6.445881 8.704068 3.724362 4.831495 7.628928 22 C 7.158513 9.412147 4.867715 3.508887 8.229663 23 C 7.091002 9.290999 5.075290 2.592341 8.059508 24 C 6.293162 8.437414 4.238790 3.509740 7.255685 25 C 5.477163 7.648074 2.858158 4.832671 6.575353 26 C 3.964575 4.233875 4.395561 11.256472 4.548118 27 C 4.295318 4.257516 5.159176 11.407782 4.599850 28 C 5.361557 4.785051 6.514160 12.717352 5.413763 29 C 6.062357 5.263811 7.187359 13.814384 6.108303 30 C 5.833130 5.240322 6.663799 13.698329 6.068670 31 C 4.854134 4.745704 5.331747 12.485016 5.339362 32 H 2.100447 2.150474 6.321517 9.521542 1.081604 33 H 3.231117 2.150031 6.100526 12.171425 3.146382 34 H 3.231085 4.974774 1.877824 8.086146 4.341710 35 H 5.084067 6.088946 3.317827 10.925481 6.120038 36 H 6.847952 8.886477 3.348828 7.721686 8.157816 37 H 6.807888 9.029021 4.065803 5.637417 8.021754 38 H 7.978729 10.218769 5.828275 3.489238 9.021078 39 H 6.566781 8.585635 4.881136 3.491242 7.400375 40 H 5.096744 7.144599 2.510970 5.648939 6.162173 41 H 4.079304 4.321763 4.904913 10.593073 4.390196 42 H 7.000112 5.970283 8.263761 14.812608 6.916888 43 H 6.638018 5.933142 7.425975 14.616239 6.853791 44 H 3.261437 3.969497 4.054146 10.892012 4.124919 45 H 2.523507 4.200100 2.743278 9.134698 3.759601 46 H 5.587949 6.846489 2.960306 9.582362 6.570375 47 H 6.615420 7.835779 3.473627 10.542385 7.682451 48 H 6.030448 6.810521 4.158381 11.272826 6.881263 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322341 1.554270 0.000000 14 C 4.742310 2.545382 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505849 1.501838 2.481118 17 C 7.160552 4.732099 4.781802 3.914736 4.692343 18 C 6.613923 4.330550 4.227247 3.662228 4.346128 19 C 10.268407 8.882166 8.852262 8.889932 9.229542 20 C 7.312352 5.297711 5.226335 4.916486 5.464770 21 C 8.287069 6.321760 6.462861 6.129968 6.764718 22 C 9.156631 7.397724 7.523690 7.324265 7.872982 23 C 9.157514 7.596261 7.556288 7.515288 7.904201 24 C 8.284993 6.770660 6.533838 6.570069 6.832344 25 C 7.320080 5.580450 5.285006 5.210185 5.524693 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552211 3.558087 2.529177 3.631829 3.688571 28 C 4.182575 4.690994 3.804189 4.784424 4.698680 29 C 4.496912 5.048154 4.346782 5.135738 5.139444 30 C 4.208226 4.366492 3.844375 4.425791 4.667766 31 C 3.559311 3.092208 2.557135 3.118707 3.626218 32 H 3.130729 4.452781 5.157873 6.593406 7.550277 33 H 1.080671 2.848671 3.522511 4.802873 5.820034 34 H 4.350579 2.660071 1.921380 2.476194 3.053746 35 H 4.867976 2.746272 2.170260 1.093125 2.158437 36 H 8.079442 5.685578 5.840666 4.953336 5.698101 37 H 8.528207 6.466913 6.754101 6.299296 7.053282 38 H 9.988640 8.252614 8.483744 8.258396 8.858911 39 H 8.540203 7.240225 6.881402 7.045743 7.166031 40 H 6.785559 5.114580 4.578962 4.582309 4.737114 41 H 3.852737 3.801176 2.722401 3.875239 3.838500 42 H 5.321138 6.093246 5.431090 6.189598 6.110983 43 H 4.874653 5.049288 4.694474 5.099544 5.381285 44 H 2.731124 1.090579 2.193337 2.813756 4.227905 45 H 3.310539 1.091154 2.181831 2.751615 4.186711 46 H 5.982837 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204963 6.706512 27 C 4.869223 7.215420 6.517948 10.423898 7.311292 28 C 6.129578 8.516499 7.877232 11.756441 8.695976 29 C 6.577051 8.976824 8.524916 12.813362 9.496713 30 C 5.864424 8.200837 7.933888 12.644180 9.045525 31 C 4.513502 6.829044 6.574370 11.408201 7.713343 32 H 6.750067 7.912178 7.014562 8.774521 7.084411 33 H 5.677942 7.566258 7.154218 11.183177 8.003302 34 H 2.417685 4.136963 3.113551 7.022924 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747041 2.727876 4.584583 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673416 3.409659 40 H 3.766229 4.026578 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763862 8.638425 13.543822 9.826003 44 H 3.362188 5.082787 4.954843 9.800176 6.064185 45 H 2.556704 3.870132 3.483908 8.044565 4.413730 46 H 2.756316 4.798902 4.170232 8.520040 5.051936 47 H 2.703365 4.533286 4.421760 9.433928 5.597709 48 H 3.435156 5.727180 5.397663 10.191035 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969126 9.001198 8.951523 7.851819 6.651571 27 C 8.629577 9.523758 9.272716 8.061656 6.992808 28 C 10.015882 10.908192 10.631946 9.400236 8.358344 29 C 10.781465 11.774889 11.625484 10.447698 9.322475 30 C 10.267532 11.364182 11.378696 10.293611 9.075455 31 C 8.911664 10.034847 10.111946 9.078068 7.825090 32 H 7.842162 8.271953 7.995029 7.246030 6.760639 33 H 9.008447 9.964268 10.021282 9.128917 8.081798 34 H 5.033255 5.923274 5.770246 4.663025 3.473506 35 H 6.797714 8.063963 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177810 8.955689 8.572885 7.310725 6.345551 42 H 11.860108 12.841119 12.662306 11.464766 10.363035 43 H 11.002490 12.152007 12.249440 11.209531 9.957845 44 H 7.009828 8.164816 8.485268 7.726519 6.497996 45 H 5.332666 6.430650 6.739299 6.041345 4.860196 46 H 6.416356 7.395328 7.257583 6.091040 4.863681 47 H 6.811943 7.961175 8.093211 7.110820 5.799058 48 H 7.819025 8.911514 8.890393 7.765932 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515588 5.422683 6.202808 6.990144 7.062968 33 H 3.023756 3.494109 3.862154 3.852100 3.419342 34 H 3.192817 3.612047 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101102 36 H 7.271916 8.291042 9.587808 10.018604 9.198268 37 H 8.272815 9.075215 10.448448 11.099827 10.460958 38 H 9.976794 10.542746 11.928106 12.766006 12.310989 39 H 8.078131 8.101687 9.384567 10.524639 10.513313 40 H 5.842197 6.070958 7.414481 8.425340 8.267211 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973920 4.903731 4.955807 4.027124 45 H 3.453104 4.465714 5.684365 6.108043 5.412635 46 H 3.330250 3.685966 4.787277 5.492700 5.259217 47 H 4.009714 4.749345 5.680522 6.003730 5.435138 48 H 2.665282 3.207412 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375207 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969360 4.922952 0.000000 35 H 2.821326 7.100269 4.720827 3.481762 0.000000 36 H 7.828064 8.716048 8.491584 5.176623 5.218849 37 H 9.081381 8.303362 9.184862 5.562233 6.814861 38 H 10.966955 9.020315 10.801449 6.945578 8.936776 39 H 9.376432 7.299162 9.407938 4.962588 8.061072 40 H 7.075015 6.415146 7.504610 2.705071 5.604128 41 H 3.371173 5.063756 4.074940 3.175280 4.530897 42 H 3.392059 7.749058 4.614318 6.934011 6.070670 43 H 2.137670 7.868329 3.948380 6.553170 4.571866 44 H 2.794455 5.162732 2.689578 3.640504 2.568622 45 H 4.095215 4.609908 3.795314 2.551380 3.053849 46 H 4.260980 7.304635 6.152233 2.619817 3.063715 47 H 4.434544 8.526436 6.747287 3.867970 2.518158 48 H 3.081187 7.766448 5.620256 3.720713 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324950 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734809 9.995703 7.248871 5.381756 42 H 11.086741 12.184360 13.836684 11.499567 9.446321 43 H 9.712738 11.112606 13.068037 11.481104 9.189817 44 H 5.968983 7.012505 8.966031 8.252797 6.073931 45 H 4.769153 5.426123 7.242938 6.626431 4.572964 46 H 5.815110 6.862374 8.426553 6.310629 3.969442 47 H 5.433245 7.012692 8.901426 7.516266 5.117755 48 H 6.732372 8.112311 9.908609 8.019869 5.635956 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952279 4.506314 0.000000 45 H 4.540440 7.163626 6.065946 1.773425 0.000000 46 H 3.524194 6.456854 6.094371 4.759445 4.398747 47 H 4.917299 6.927239 6.016208 4.914886 4.843467 48 H 3.562546 5.190043 4.588582 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594638402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050664089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000023 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2619 2485. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3044. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3112 1498. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000335 -0.000003067 -0.000001929 2 9 -0.000000432 -0.000001529 -0.000000870 3 9 0.000002252 0.000002835 0.000001341 4 8 0.000000702 0.000000745 0.000000442 5 7 -0.000002023 0.000000723 0.000000978 6 7 -0.000002375 0.000001535 0.000001377 7 7 -0.000002682 0.000002252 0.000002003 8 7 0.000000399 -0.000000898 -0.000000745 9 7 0.000000052 0.000001746 0.000001135 10 6 -0.000002749 0.000002263 0.000002216 11 6 -0.000002572 0.000001084 0.000001370 12 6 -0.000001355 -0.000000271 0.000000044 13 6 0.000000019 -0.000000091 -0.000000148 14 6 0.000000803 -0.000001225 -0.000001063 15 6 0.000002336 -0.000001084 -0.000001248 16 6 0.000000507 -0.000001730 -0.000001074 17 6 -0.000000358 -0.000002673 -0.000001670 18 6 0.000000025 -0.000001498 -0.000000997 19 6 -0.000000023 0.000001233 0.000000744 20 6 -0.000000022 -0.000000799 -0.000000594 21 6 -0.000000751 -0.000001265 -0.000000626 22 6 -0.000000765 -0.000000600 -0.000000214 23 6 0.000000069 0.000000497 0.000000323 24 6 0.000000764 0.000000988 0.000000510 25 6 0.000000722 0.000000346 0.000000046 26 6 0.000000535 0.000000244 0.000000040 27 6 0.000001183 0.000001392 0.000000704 28 6 0.000001497 0.000001798 0.000000832 29 6 0.000001217 0.000001061 0.000000398 30 6 0.000000478 -0.000000051 -0.000000100 31 6 0.000000202 -0.000000444 -0.000000295 32 1 -0.000003013 0.000003072 0.000002684 33 1 -0.000002278 0.000000832 0.000001012 34 1 0.000000594 0.000000450 0.000000153 35 1 0.000000370 -0.000001959 -0.000001356 36 1 -0.000000784 -0.000003304 -0.000001992 37 1 -0.000001383 -0.000002123 -0.000001045 38 1 -0.000001340 -0.000000947 -0.000000316 39 1 0.000001349 0.000001858 0.000000893 40 1 0.000001339 0.000000665 0.000000148 41 1 0.000001509 0.000001977 0.000000939 42 1 0.000001454 0.000001392 0.000000570 43 1 0.000000215 -0.000000640 -0.000000469 44 1 -0.000001858 -0.000001005 -0.000000222 45 1 -0.000001724 -0.000000687 -0.000000093 46 1 0.000002770 -0.000000366 -0.000000851 47 1 0.000002789 -0.000001876 -0.000001840 48 1 0.000002668 -0.000000857 -0.000001147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000037 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= 1.55D-11 DEPred=-1.36D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -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 0.00307 0.00322 0.00441 0.00780 Eigenvalues --- 0.00865 0.00992 0.01466 0.01565 0.01654 Eigenvalues --- 0.01808 0.01900 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02193 Eigenvalues --- 0.02196 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02270 0.02286 0.02442 Eigenvalues --- 0.02484 0.02569 0.03168 0.03368 0.04599 Eigenvalues --- 0.04805 0.04865 0.05161 0.05495 0.05548 Eigenvalues --- 0.05640 0.06035 0.06434 0.06700 0.06911 Eigenvalues --- 0.07595 0.08458 0.08479 0.09410 0.12504 Eigenvalues --- 0.15056 0.15610 0.15746 0.15912 0.15987 Eigenvalues --- 0.15997 0.16001 0.16003 0.16005 0.16014 Eigenvalues --- 0.16016 0.16056 0.16140 0.16870 0.18445 Eigenvalues --- 0.19335 0.20196 0.20794 0.22019 0.22137 Eigenvalues --- 0.22652 0.22969 0.23411 0.23632 0.23926 Eigenvalues --- 0.24344 0.24734 0.24921 0.24971 0.25004 Eigenvalues --- 0.25169 0.25525 0.25777 0.25845 0.26945 Eigenvalues --- 0.27839 0.29416 0.30192 0.30349 0.30478 Eigenvalues --- 0.31712 0.33341 0.34399 0.34468 0.34538 Eigenvalues --- 0.34648 0.34700 0.34931 0.34982 0.35304 Eigenvalues --- 0.35360 0.35388 0.35424 0.35433 0.35454 Eigenvalues --- 0.35724 0.35944 0.35960 0.36544 0.37141 Eigenvalues --- 0.40319 0.41224 0.42071 0.42195 0.42308 Eigenvalues --- 0.43074 0.43722 0.45369 0.46211 0.46473 Eigenvalues --- 0.46619 0.46969 0.47008 0.47125 0.47422 Eigenvalues --- 0.47809 0.47922 0.49124 0.49999 0.52254 Eigenvalues --- 0.52743 0.53969 0.54242 0.55857 0.59390 Eigenvalues --- 0.64299 0.67654 1.26149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.84811214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57067855D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 -0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 -0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 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0.03181 -0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 -0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.254827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981722 6.703363 2 9 0 -2.019125 10.795486 2.824709 3 9 0 2.458100 9.483314 0.049518 4 8 0 1.048858 8.394397 4.501523 5 7 0 1.084613 11.154927 5.098722 6 7 0 2.103596 10.869118 5.935411 7 7 0 2.711662 12.476429 4.463109 8 7 0 -0.528919 7.361620 6.475423 9 7 0 3.815437 4.270368 11.915545 10 6 0 3.051754 11.688486 5.515764 11 6 0 1.465392 12.105465 4.226603 12 6 0 -0.144989 10.402898 5.142849 13 6 0 -0.085088 9.167215 4.201969 14 6 0 -1.387789 8.320206 4.370315 15 6 0 -1.375317 7.097888 3.445200 16 6 0 -1.519084 7.872605 5.797877 17 6 0 -2.201537 7.295838 8.059981 18 6 0 -0.887851 7.036260 7.763464 19 6 0 3.017122 4.742030 11.213145 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089565 6.420071 10.051923 22 6 0 0.857720 5.856835 10.892157 23 6 0 2.035656 5.320767 10.350529 24 6 0 2.253403 5.355794 8.965939 25 6 0 1.296621 5.918303 8.134727 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200294 9.326764 2.029626 28 6 0 1.345767 9.805282 0.735360 29 6 0 0.387838 10.604193 0.126929 30 6 0 -0.755481 10.928778 0.851345 31 6 0 -0.898598 10.448957 2.144233 32 1 0 4.022044 11.722452 5.992473 33 1 0 0.811011 12.491634 3.458158 34 1 0 0.855568 7.946885 5.349864 35 1 0 -2.243422 8.954078 4.123290 36 1 0 -2.739605 7.103058 8.977556 37 1 0 -0.985868 6.854394 10.483506 38 1 0 0.697900 5.836661 11.965255 39 1 0 3.166208 4.940391 8.551270 40 1 0 1.456559 5.940848 7.062124 41 1 0 1.970593 8.710533 2.476545 42 1 0 0.536245 10.961485 -0.886378 43 1 0 -1.537085 11.549961 0.426747 44 1 0 -0.973294 11.057953 4.870496 45 1 0 -0.280342 10.077087 6.175391 46 1 0 -0.495816 6.482837 3.648750 47 1 0 -2.271333 6.491212 3.599232 48 1 0 -1.345535 7.410966 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412420 3.864391 5.493197 2.824616 0.000000 6 N 5.910259 5.165144 6.057216 3.048402 1.349096 7 N 7.602423 5.281123 5.338803 4.407877 2.190356 8 N 2.553866 5.228754 7.397036 2.729889 4.346029 9 N 9.345299 12.619927 13.031492 8.923525 10.065964 10 C 7.191941 5.809736 5.924108 3.986390 2.080445 11 C 6.560662 3.977839 5.030824 3.744477 1.345030 12 C 4.052741 3.006706 5.793422 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900252 2.441304 3.831317 15 C 3.744719 3.804173 5.649425 2.945059 5.024435 16 C 1.735699 4.199167 7.173285 2.923546 4.247551 17 C 1.715163 6.299912 9.521807 4.943129 5.870299 18 C 2.541923 6.308951 8.757193 4.029347 5.287238 19 C 8.184716 11.505389 12.141617 7.890483 9.068959 20 C 3.980243 7.582668 9.428239 4.687318 5.980278 21 C 4.700862 8.666030 10.766716 6.000076 6.952105 22 C 6.075454 9.886871 11.544496 6.878660 7.853989 23 C 6.760071 10.151442 11.118278 6.680707 7.907173 24 C 6.290422 9.249835 9.827558 5.533087 7.067629 25 C 4.973109 7.935829 8.912292 4.403703 6.056774 26 C 5.254107 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351045 2.646226 3.574201 28 C 7.602110 4.082693 1.345856 4.032708 4.574786 29 C 7.847050 3.620509 2.355493 4.945424 5.050498 30 C 6.924631 2.347068 3.613778 4.796094 4.634361 31 C 5.592082 1.355991 4.072803 3.683832 3.627744 32 H 7.984314 6.884019 6.540518 4.705181 3.122399 33 H 6.735195 3.359738 4.835465 4.234682 2.133798 34 H 4.082475 4.770199 5.746512 0.978423 3.225999 35 H 2.858042 2.264378 6.243398 3.360864 4.107435 36 H 2.451462 7.211840 10.601492 6.004572 6.788788 37 H 4.427231 8.675079 11.297799 6.503526 7.195650 38 H 6.777358 10.748104 12.584959 7.897625 8.693836 39 H 7.115856 9.693467 9.665369 5.728331 7.407670 40 H 4.910991 7.321446 7.920151 3.569706 5.583897 41 H 6.562219 4.515097 2.593322 2.247237 3.692673 42 H 8.885880 4.508840 2.598926 5.990174 6.013281 43 H 7.365884 2.559652 4.513849 5.766150 5.371844 44 H 4.112582 2.312551 6.123381 3.364487 2.072794 45 H 3.470345 3.842725 6.736316 2.720304 2.045497 46 H 4.222262 4.647414 5.539220 2.601403 5.140875 47 H 3.518832 4.380670 6.627269 3.931909 5.938104 48 H 4.645729 3.477142 4.927382 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418630 6.380599 0.000000 9 N 9.068401 11.139864 7.617361 0.000000 10 C 1.321541 1.358160 5.697714 9.826947 0.000000 11 C 2.203607 1.321642 5.615918 11.226365 2.086229 12 C 2.429331 3.594723 3.342534 9.958028 3.465684 13 C 3.269806 4.340610 2.936964 9.934408 4.233514 14 C 4.597417 5.838519 2.467393 10.020242 5.689192 15 C 5.703170 6.831415 3.157245 10.328869 6.705205 16 C 4.703383 6.393435 1.304071 8.880263 5.960964 17 C 5.984672 7.994719 2.304952 7.760336 7.305167 18 C 5.194356 7.310559 1.376132 6.856446 6.497373 19 C 8.138195 10.270211 6.471682 1.163244 8.984131 20 C 5.559806 7.790009 2.454844 5.389724 6.779424 21 C 6.445902 8.704091 3.724365 4.831495 7.628947 22 C 7.158527 9.412161 4.867718 3.508887 8.229674 23 C 7.090986 9.290974 5.075290 2.592341 8.059483 24 C 6.293114 8.437353 4.238788 3.509740 7.255623 25 C 5.477113 7.648015 2.858155 4.832671 6.575293 26 C 3.964589 4.233877 4.395560 11.256472 4.548129 27 C 4.295342 4.257518 5.159175 11.407783 4.599869 28 C 5.361583 4.785061 6.514159 12.717354 5.413789 29 C 6.062381 5.263827 7.187357 13.814385 6.108329 30 C 5.833147 5.240338 6.663798 13.698330 6.068691 31 C 4.854146 4.745715 5.331747 12.485016 5.339376 32 H 2.100447 2.150474 6.321500 9.521503 1.081604 33 H 3.231117 2.150031 6.100520 12.171409 3.146382 34 H 3.231081 4.974755 1.877824 8.086146 4.341698 35 H 5.084066 6.088949 3.317827 10.925482 6.120038 36 H 6.847952 8.886487 3.348829 7.721689 8.157818 37 H 6.807935 9.029075 4.065810 5.637416 8.021802 38 H 7.978761 10.218804 5.828279 3.489238 9.021110 39 H 6.566709 8.585542 4.881132 3.491243 7.400283 40 H 5.096664 7.144507 2.510963 5.648938 6.162079 41 H 4.079330 4.321758 4.904911 10.593075 4.390213 42 H 7.000137 5.970302 8.263760 14.812609 6.916917 43 H 6.638033 5.933162 7.425974 14.616239 6.853811 44 H 3.261435 3.969501 4.054151 10.892014 4.124919 45 H 2.523502 4.200100 2.743277 9.134700 3.759598 46 H 5.587953 6.846476 2.960311 9.582370 6.570371 47 H 6.615421 7.835773 3.473628 10.542389 7.682448 48 H 6.030456 6.810518 4.158384 11.272833 6.881269 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160563 4.732111 4.781806 3.914735 4.692337 18 C 6.613923 4.330557 4.227250 3.662228 4.346127 19 C 10.268389 8.882166 8.852263 8.889933 9.229548 20 C 7.312346 5.297716 5.226337 4.916487 5.464771 21 C 8.287095 6.321788 6.462877 6.129973 6.764716 22 C 9.156650 7.397747 7.523703 7.324270 7.872981 23 C 9.157500 7.596263 7.556289 7.515289 7.904205 24 C 8.284945 6.770640 6.533826 6.570067 6.832353 25 C 7.320034 5.580428 5.284991 5.210182 5.524702 26 C 3.187386 2.502703 1.520221 2.534737 3.001853 27 C 3.552206 3.558090 2.529177 3.631826 3.688564 28 C 4.182575 4.690998 3.804189 4.784421 4.698672 29 C 4.496918 5.048156 4.346782 5.135735 5.139437 30 C 4.208235 4.366493 3.844374 4.425789 4.667761 31 C 3.559317 3.092207 2.557135 3.118706 3.626215 32 H 3.130730 4.452780 5.157875 6.593404 7.550278 33 H 1.080671 2.848673 3.522500 4.802870 5.820025 34 H 4.350562 2.660070 1.921381 2.476194 3.053750 35 H 4.867979 2.746271 2.170259 1.093125 2.158437 36 H 8.079457 5.685592 5.840671 4.953335 5.698094 37 H 8.528263 6.466961 6.754129 6.299306 7.053277 38 H 9.988678 8.252649 8.483765 8.258402 8.858908 39 H 8.540129 7.240189 6.881379 7.045738 7.166044 40 H 6.785481 5.114535 4.578930 4.582303 4.737130 41 H 3.852726 3.801180 2.722402 3.875236 3.838493 42 H 5.321145 6.093248 5.431090 6.189595 6.110975 43 H 4.874665 5.049287 4.694473 5.099543 5.381281 44 H 2.731130 1.090579 2.193338 2.813760 4.227908 45 H 3.310540 1.091154 2.181831 2.751612 4.186709 46 H 5.982825 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129575 8.516499 7.877232 11.756442 8.695976 29 C 6.577049 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200840 7.933890 12.644180 9.045526 31 C 4.513503 6.829047 6.574372 11.408201 7.713344 32 H 6.750058 7.912172 7.014548 8.774485 7.084390 33 H 5.677944 7.566275 7.154222 11.183162 8.003301 34 H 2.417686 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611521 2.942011 37 H 4.824541 2.747034 2.727877 4.584582 2.163028 38 H 6.862698 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766226 4.026585 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509402 8.763865 8.638427 13.543822 9.826004 44 H 3.362196 5.082805 4.954854 9.800179 6.064194 45 H 2.556704 3.870144 3.483916 8.044567 4.413737 46 H 2.756317 4.798898 4.170233 8.520048 5.051940 47 H 2.703362 4.533275 4.421756 9.433932 5.597707 48 H 3.435156 5.727174 5.397663 10.191042 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969141 9.001211 8.951524 7.851806 6.651557 27 C 8.629592 9.523771 9.272717 8.061642 6.992792 28 C 10.015897 10.908206 10.631947 9.400222 8.358329 29 C 10.781480 11.774902 11.625485 10.447685 9.322461 30 C 10.267547 11.364195 11.378697 10.293598 9.075441 31 C 8.911679 10.034860 10.111947 9.078055 7.825077 32 H 7.842175 8.271959 7.994996 7.245959 6.760572 33 H 9.008477 9.964290 10.021271 9.128875 8.081757 34 H 5.033269 5.923286 5.770247 4.663013 3.473490 35 H 6.797719 8.063967 8.383911 7.524649 6.151379 36 H 2.939974 4.261398 5.278706 5.289914 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177825 8.955702 8.572886 7.310710 6.345534 42 H 11.860123 12.841132 12.662307 11.464753 10.363020 43 H 11.002505 12.152020 12.249441 11.209519 9.957832 44 H 7.009859 8.164842 8.485273 7.726503 6.497979 45 H 5.332697 6.430675 6.739303 6.041326 4.860174 46 H 6.416355 7.395329 7.257590 6.091053 4.863694 47 H 6.811930 7.961166 8.093214 7.110834 5.799072 48 H 7.819024 8.911515 8.890399 7.765942 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515603 5.422707 6.202841 6.990176 7.062993 33 H 3.023742 3.494087 3.862134 3.852089 3.419341 34 H 3.192816 3.612047 4.998759 5.878700 5.632392 35 H 2.761175 4.047407 5.008483 5.061355 4.101101 36 H 7.271919 8.291043 9.587809 10.018605 9.198271 37 H 8.272842 9.075242 10.448475 11.099854 10.460986 38 H 9.976815 10.542767 11.928128 12.766028 12.311010 39 H 8.078107 8.101662 9.384541 10.524614 10.513290 40 H 5.842167 6.070925 7.414450 8.425312 8.267184 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973920 4.903731 4.955806 4.027122 45 H 3.453104 4.465717 5.684369 6.108044 5.412634 46 H 3.330245 3.685956 4.787265 5.492690 5.259210 47 H 4.009711 4.749338 5.680514 6.003723 5.435134 48 H 2.665280 3.207406 3.967525 4.284909 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375223 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969348 4.922934 0.000000 35 H 2.821326 7.100269 4.720833 3.481762 0.000000 36 H 7.828068 8.716043 8.491606 5.176626 5.218848 37 H 9.081409 8.303406 9.184921 5.562257 6.814871 38 H 10.966976 9.020343 10.801489 6.945596 8.936782 39 H 9.376410 7.299058 9.407870 4.962565 8.061066 40 H 7.074988 6.415045 7.504538 2.705033 5.604120 41 H 3.371173 5.063779 4.074914 3.175280 4.530895 42 H 3.392059 7.749094 4.614308 6.934010 6.070668 43 H 2.137670 7.868353 3.948386 6.553170 4.571866 44 H 2.794453 5.162732 2.689588 3.640505 2.568625 45 H 4.095213 4.609903 3.795319 2.551381 3.053843 46 H 4.260975 7.304633 6.152216 2.619822 3.063714 47 H 4.434542 8.526434 6.747282 3.867972 2.518159 48 H 3.081184 7.766456 5.620245 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324932 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303766 4.963535 4.307103 0.000000 40 H 4.756827 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734835 9.995724 7.248844 5.381721 42 H 11.086742 12.184388 13.836706 11.499542 9.446293 43 H 9.712741 11.112633 13.068058 11.481082 9.189792 44 H 5.969002 7.012557 8.966068 8.252765 6.073894 45 H 4.769166 5.426175 7.242975 6.626397 4.572919 46 H 5.815105 6.862369 8.426551 6.310647 3.969464 47 H 5.433232 7.012671 8.901411 7.516287 5.117783 48 H 6.732365 8.112308 9.908608 8.019881 5.635969 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952278 4.506311 0.000000 45 H 4.540445 7.163627 6.065944 1.773424 0.000000 46 H 3.524183 6.456843 6.094366 4.759447 4.398747 47 H 4.917291 6.927231 6.016206 4.914890 4.843464 48 H 3.562541 5.190034 4.588576 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593940588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049966427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2097. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2826 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2502 512. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000168 -0.000003113 -0.000002002 2 9 -0.000000464 -0.000001514 -0.000000931 3 9 0.000002224 0.000002865 0.000001347 4 8 0.000000599 0.000000864 0.000000267 5 7 -0.000002044 0.000000953 0.000000822 6 7 -0.000002152 0.000001377 0.000001550 7 7 -0.000003056 0.000002436 0.000002141 8 7 0.000000340 -0.000000919 -0.000000654 9 7 0.000000012 0.000001776 0.000001108 10 6 -0.000002740 0.000002105 0.000002086 11 6 -0.000002268 0.000001087 0.000001248 12 6 -0.000001527 -0.000000563 0.000000095 13 6 0.000000267 -0.000000044 -0.000000135 14 6 0.000000764 -0.000001367 -0.000000908 15 6 0.000002391 -0.000001022 -0.000001161 16 6 0.000000361 -0.000001618 -0.000001249 17 6 -0.000000419 -0.000002660 -0.000001681 18 6 0.000000011 -0.000001518 -0.000000934 19 6 0.000000124 0.000001135 0.000000833 20 6 -0.000000004 -0.000000808 -0.000000438 21 6 -0.000000757 -0.000001216 -0.000000731 22 6 -0.000000653 -0.000000613 -0.000000242 23 6 -0.000000125 0.000000597 0.000000350 24 6 0.000000742 0.000000969 0.000000422 25 6 0.000000737 0.000000278 0.000000075 26 6 0.000000544 0.000000287 0.000000105 27 6 0.000001307 0.000001408 0.000000562 28 6 0.000001460 0.000001763 0.000000920 29 6 0.000001226 0.000001076 0.000000395 30 6 0.000000560 -0.000000059 -0.000000190 31 6 0.000000120 -0.000000391 -0.000000273 32 1 -0.000003035 0.000003089 0.000002663 33 1 -0.000002259 0.000000766 0.000001067 34 1 0.000000509 0.000000446 0.000000261 35 1 0.000000368 -0.000001945 -0.000001360 36 1 -0.000000701 -0.000003329 -0.000001977 37 1 -0.000001380 -0.000002071 -0.000001059 38 1 -0.000001320 -0.000000928 -0.000000314 39 1 0.000001343 0.000001823 0.000000910 40 1 0.000001309 0.000000650 0.000000116 41 1 0.000001498 0.000001980 0.000000945 42 1 0.000001443 0.000001388 0.000000599 43 1 0.000000210 -0.000000644 -0.000000471 44 1 -0.000001845 -0.000000998 -0.000000293 45 1 -0.000001732 -0.000000635 0.000000008 46 1 0.000002745 -0.000000371 -0.000000867 47 1 0.000002768 -0.000001909 -0.000001862 48 1 0.000002666 -0.000000864 -0.000001164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003329 RMS 0.000001388 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 0.000000041 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= -5.68D-11 DEPred=-1.25D-11 R= 4.53D+00 Trust test= 4.53D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -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 0.00315 0.00344 0.00461 0.00762 Eigenvalues --- 0.00870 0.00993 0.01470 0.01565 0.01653 Eigenvalues --- 0.01808 0.01900 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02171 0.02179 0.02193 Eigenvalues --- 0.02196 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02272 0.02286 0.02439 Eigenvalues --- 0.02485 0.02571 0.03176 0.03367 0.04599 Eigenvalues --- 0.04807 0.04870 0.05163 0.05491 0.05546 Eigenvalues --- 0.05640 0.06036 0.06444 0.06695 0.06951 Eigenvalues --- 0.07532 0.08460 0.08483 0.09409 0.12487 Eigenvalues --- 0.15001 0.15617 0.15723 0.15908 0.15988 Eigenvalues --- 0.15997 0.16001 0.16003 0.16005 0.16014 Eigenvalues --- 0.16016 0.16056 0.16137 0.16834 0.18449 Eigenvalues --- 0.19327 0.20185 0.20830 0.22016 0.22140 Eigenvalues --- 0.22662 0.22968 0.23408 0.23631 0.23919 Eigenvalues --- 0.24335 0.24727 0.24915 0.24970 0.25002 Eigenvalues --- 0.25169 0.25520 0.25771 0.25847 0.26936 Eigenvalues --- 0.27884 0.29419 0.30186 0.30347 0.30464 Eigenvalues --- 0.31685 0.33339 0.34397 0.34466 0.34533 Eigenvalues --- 0.34646 0.34704 0.34930 0.34981 0.35303 Eigenvalues --- 0.35360 0.35388 0.35425 0.35433 0.35454 Eigenvalues --- 0.35723 0.35943 0.35958 0.36546 0.37144 Eigenvalues --- 0.40308 0.41226 0.42037 0.42163 0.42309 Eigenvalues --- 0.43062 0.43747 0.45369 0.46188 0.46465 Eigenvalues --- 0.46626 0.46963 0.47003 0.47130 0.47421 Eigenvalues --- 0.47819 0.47919 0.49076 0.49983 0.52220 Eigenvalues --- 0.52755 0.53978 0.54242 0.55834 0.59395 Eigenvalues --- 0.64230 0.67637 1.26135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.09347971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48442397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 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3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.014817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703364 2 9 0 -2.019126 10.795477 2.824706 3 9 0 2.458115 9.483331 0.049528 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084606 11.154929 5.098720 6 7 0 2.103597 10.869119 5.935398 7 7 0 2.711638 12.476452 4.463109 8 7 0 -0.528919 7.361613 6.475421 9 7 0 3.815432 4.270355 11.915543 10 6 0 3.051745 11.688500 5.515753 11 6 0 1.465370 12.105479 4.226608 12 6 0 -0.144992 10.402893 5.142851 13 6 0 -0.085086 9.167211 4.201970 14 6 0 -1.387787 8.320199 4.370313 15 6 0 -1.375310 7.097881 3.445199 16 6 0 -1.519083 7.872600 5.797876 17 6 0 -2.201534 7.295844 8.059983 18 6 0 -0.887850 7.036259 7.763464 19 6 0 3.017118 4.742019 11.213143 20 6 0 0.112478 6.452948 8.663845 21 6 0 -0.089548 6.420102 10.051926 22 6 0 0.857736 5.856865 10.892160 23 6 0 2.035653 5.320759 10.350528 24 6 0 2.253384 5.355753 8.965934 25 6 0 1.296604 5.918265 8.134722 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200301 9.326770 2.029631 28 6 0 1.345777 9.805292 0.735367 29 6 0 0.387847 10.604200 0.126934 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898596 10.448953 2.144233 32 1 0 4.022039 11.722469 5.992454 33 1 0 0.810979 12.491651 3.458172 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243421 8.954069 4.123285 36 1 0 -2.739599 7.103068 8.977560 37 1 0 -0.985837 6.854455 10.483510 38 1 0 0.697929 5.836716 11.965260 39 1 0 3.166175 4.940322 8.551263 40 1 0 1.456529 5.940786 7.062117 41 1 0 1.970602 8.710542 2.476552 42 1 0 0.536256 10.961495 -0.886371 43 1 0 -1.537081 11.549959 0.426747 44 1 0 -0.973301 11.057944 4.870499 45 1 0 -0.280341 10.077081 6.175393 46 1 0 -0.495809 6.482831 3.648752 47 1 0 -2.271326 6.491204 3.599227 48 1 0 -1.345524 7.410959 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241398 4.795003 0.000000 5 N 5.412411 3.864389 5.493188 2.824620 0.000000 6 N 5.910258 5.165141 6.057191 3.048399 1.349096 7 N 7.602414 5.281115 5.338796 4.407892 2.190356 8 N 2.553866 5.228754 7.397038 2.729889 4.346035 9 N 9.345298 12.619929 13.031490 8.923525 10.065974 10 C 7.191938 5.809730 5.924085 3.986395 2.080445 11 C 6.560649 3.977832 5.030825 3.744491 1.345030 12 C 4.052731 3.006708 5.793418 2.422942 1.442018 13 C 4.016824 2.878996 4.879608 1.404568 2.474543 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247552 17 C 1.715163 6.299907 9.521808 4.943126 5.870292 18 C 2.541923 6.308949 8.757194 4.029345 5.287238 19 C 8.184715 11.505390 12.141616 7.890483 9.068968 20 C 3.980243 7.582667 9.428239 4.687316 5.980282 21 C 4.700863 8.666019 10.766704 6.000063 6.952084 22 C 6.075454 9.886862 11.544485 6.878649 7.853973 23 C 6.760070 10.151442 11.118277 6.680707 7.907181 24 C 6.290420 9.249845 9.827569 5.533098 7.067661 25 C 4.973107 7.935839 8.912305 4.403717 6.056807 26 C 5.254105 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620508 2.355493 4.945424 5.050489 30 C 6.924629 2.347068 3.613778 4.796095 4.634354 31 C 5.592079 1.355991 4.072803 3.683832 3.627739 32 H 7.984314 6.884012 6.540487 4.705184 3.122399 33 H 6.735178 3.359729 4.835483 4.234700 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226005 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211836 10.601493 6.004568 6.788779 37 H 4.427233 8.675058 11.297778 6.503504 7.195608 38 H 6.777359 10.748089 12.584941 7.897609 8.693807 39 H 7.115854 9.693484 9.665391 5.728353 7.407721 40 H 4.910986 7.321465 7.920177 3.569737 5.583954 41 H 6.562220 4.515097 2.593322 2.247237 3.692667 42 H 8.885880 4.508840 2.598926 5.990174 6.013271 43 H 7.365881 2.559652 4.513849 5.766150 5.371836 44 H 4.112566 2.312554 6.123380 3.364487 2.072793 45 H 3.470337 3.842730 6.736312 2.720303 2.045498 46 H 4.222266 4.647415 5.539231 2.601402 5.140878 47 H 3.518842 4.380668 6.627277 3.931908 5.938105 48 H 4.645735 3.477143 4.927389 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418639 6.380611 0.000000 9 N 9.068418 11.139890 7.617360 0.000000 10 C 1.321541 1.358160 5.697725 9.826973 0.000000 11 C 2.203607 1.321642 5.615925 11.226383 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269801 4.340615 2.936964 9.934407 4.233513 14 C 4.597418 5.838521 2.467392 10.020240 5.689194 15 C 5.703167 6.831420 3.157242 10.328863 6.705206 16 C 4.703387 6.393438 1.304071 8.880263 5.960969 17 C 5.984673 7.994715 2.304952 7.760335 7.305168 18 C 5.194362 7.310564 1.376132 6.856445 6.497381 19 C 8.138211 10.270235 6.471681 1.163244 8.984156 20 C 5.559815 7.790020 2.454844 5.389723 6.779438 21 C 6.445886 8.704073 3.724362 4.831495 7.628932 22 C 7.158516 9.412151 4.867716 3.508887 8.229666 23 C 7.091001 9.290995 5.075290 2.592341 8.059505 24 C 6.293154 8.437404 4.238790 3.509740 7.255675 25 C 5.477155 7.648064 2.858158 4.832670 6.575343 26 C 3.964578 4.233875 4.395561 11.256472 4.548120 27 C 4.295323 4.257517 5.159176 11.407782 4.599854 28 C 5.361562 4.785053 6.514160 12.717353 5.413768 29 C 6.062362 5.263814 7.187358 13.814384 6.108308 30 C 5.833133 5.240325 6.663799 13.698330 6.068674 31 C 4.854136 4.745706 5.331747 12.485016 5.339365 32 H 2.100447 2.150474 6.321514 9.521537 1.081604 33 H 3.231117 2.150031 6.100525 12.171423 3.146382 34 H 3.231084 4.974771 1.877824 8.086146 4.341708 35 H 5.084067 6.088946 3.317827 10.925481 6.120038 36 H 6.847952 8.886479 3.348828 7.721686 8.157817 37 H 6.807897 9.029031 4.065804 5.637417 8.021763 38 H 7.978736 10.218776 5.828275 3.489238 9.021085 39 H 6.566769 8.585620 4.881135 3.491242 7.400360 40 H 5.096731 7.144583 2.510968 5.648939 6.162157 41 H 4.079309 4.321762 4.904913 10.593074 4.390199 42 H 7.000116 5.970287 8.263761 14.812608 6.916893 43 H 6.638021 5.933146 7.425974 14.616239 6.853794 44 H 3.261437 3.969497 4.054148 10.892014 4.124919 45 H 2.523506 4.200100 2.743278 9.134699 3.759601 46 H 5.587950 6.846487 2.960306 9.582363 6.570375 47 H 6.615421 7.835778 3.473627 10.542385 7.682450 48 H 6.030449 6.810521 4.158381 11.272826 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160554 4.732101 4.781802 3.914735 4.692341 18 C 6.613923 4.330551 4.227248 3.662228 4.346127 19 C 10.268405 8.882167 8.852263 8.889932 9.229543 20 C 7.312352 5.297712 5.226336 4.916486 5.464770 21 C 8.287074 6.321765 6.462864 6.129969 6.764718 22 C 9.156636 7.397729 7.523693 7.324266 7.872981 23 C 9.157513 7.596262 7.556289 7.515288 7.904201 24 C 8.284985 6.770657 6.533836 6.570069 6.832345 25 C 7.320072 5.580447 5.285004 5.210184 5.524694 26 C 3.187389 2.502702 1.520221 2.534739 3.001856 27 C 3.552210 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784424 4.698679 29 C 4.496913 5.048154 4.346782 5.135738 5.139443 30 C 4.208227 4.366492 3.844375 4.425791 4.667765 31 C 3.559312 3.092208 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593406 7.550277 33 H 1.080671 2.848672 3.522508 4.802872 5.820032 34 H 4.350576 2.660071 1.921381 2.476194 3.053747 35 H 4.867976 2.746272 2.170260 1.093125 2.158437 36 H 8.079445 5.685581 5.840667 4.953336 5.698099 37 H 8.528217 6.466922 6.754106 6.299298 7.053281 38 H 9.988648 8.252621 8.483748 8.258397 8.858910 39 H 8.540190 7.240220 6.881398 7.045742 7.166033 40 H 6.785546 5.114573 4.578956 4.582308 4.737116 41 H 3.852734 3.801176 2.722401 3.875239 3.838499 42 H 5.321138 6.093247 5.431090 6.189598 6.110982 43 H 4.874655 5.049288 4.694474 5.099544 5.381284 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751615 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716516 10.204963 6.706513 27 C 4.869222 7.215420 6.517949 10.423899 7.311293 28 C 6.129577 8.516499 7.877232 11.756442 8.695976 29 C 6.577051 8.976825 8.524916 12.813363 9.496713 30 C 5.864424 8.200838 7.933889 12.644180 9.045525 31 C 4.513502 6.829044 6.574371 11.408201 7.713343 32 H 6.750065 7.912177 7.014559 8.774517 7.084408 33 H 5.677942 7.566261 7.154219 11.183175 8.003303 34 H 2.417685 4.136964 3.113551 7.022924 3.710321 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048371 9.604957 13.828768 10.569447 43 H 6.509402 8.763863 8.638426 13.543822 9.826003 44 H 3.362189 5.082790 4.954845 9.800178 6.064187 45 H 2.556704 3.870134 3.483910 8.044566 4.413732 46 H 2.756316 4.798901 4.170232 8.520041 5.051936 47 H 2.703364 4.533283 4.421759 9.433928 5.597708 48 H 3.435156 5.727178 5.397663 10.191036 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969129 9.001200 8.951523 7.851817 6.651569 27 C 8.629580 9.523760 9.272716 8.061654 6.992805 28 C 10.015885 10.908195 10.631947 9.400233 8.358341 29 C 10.781467 11.774891 11.625484 10.447696 9.322473 30 C 10.267535 11.364184 11.378696 10.293609 9.075452 31 C 8.911667 10.034849 10.111947 9.078066 7.825088 32 H 7.842165 8.271955 7.995025 7.246019 6.760628 33 H 9.008453 9.964273 10.021281 9.128910 8.081791 34 H 5.033257 5.923276 5.770246 4.663023 3.473503 35 H 6.797715 8.063963 8.383911 7.524651 6.151383 36 H 2.939979 4.261400 5.278702 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877897 39 H 3.878333 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955691 8.572885 7.310722 6.345548 42 H 11.860111 12.841121 12.662306 11.464763 10.363032 43 H 11.002493 12.152010 12.249440 11.209529 9.957843 44 H 7.009834 8.164822 8.485270 7.726517 6.497994 45 H 5.332673 6.430656 6.739301 6.041342 4.860193 46 H 6.416356 7.395328 7.257583 6.091042 4.863683 47 H 6.811940 7.961173 8.093211 7.110822 5.799060 48 H 7.819024 8.911514 8.890394 7.765934 6.489640 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515591 5.422688 6.202815 6.990150 7.062973 33 H 3.023753 3.494105 3.862149 3.852098 3.419341 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061356 4.101102 36 H 7.271916 8.291043 9.587808 10.018604 9.198269 37 H 8.272820 9.075220 10.448453 11.099832 10.460964 38 H 9.976798 10.542750 11.928110 12.766010 12.310993 39 H 8.078127 8.101683 9.384562 10.524634 10.513309 40 H 5.842191 6.070952 7.414475 8.425335 8.267206 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973920 4.903731 4.955806 4.027123 45 H 3.453104 4.465715 5.684366 6.108043 5.412635 46 H 3.330249 3.685964 4.787275 5.492698 5.259215 47 H 4.009713 4.749344 5.680521 6.003729 5.435137 48 H 2.665282 3.207411 3.967532 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375210 0.000000 33 H 2.970134 4.162347 0.000000 34 H 4.428717 4.969358 4.922949 0.000000 35 H 2.821326 7.100269 4.720828 3.481762 0.000000 36 H 7.828065 8.716047 8.491588 5.176623 5.218849 37 H 9.081386 8.303371 9.184873 5.562238 6.814863 38 H 10.966959 9.020322 10.801457 6.945581 8.936777 39 H 9.376428 7.299145 9.407927 4.962584 8.061071 40 H 7.075010 6.415129 7.504597 2.705065 5.604126 41 H 3.371173 5.063761 4.074934 3.175280 4.530897 42 H 3.392059 7.749065 4.614315 6.934011 6.070669 43 H 2.137670 7.868333 3.948381 6.553170 4.571866 44 H 2.794454 5.162732 2.689580 3.640504 2.568622 45 H 4.095214 4.609907 3.795315 2.551381 3.053847 46 H 4.260979 7.304635 6.152230 2.619818 3.063715 47 H 4.434543 8.526436 6.747285 3.867971 2.518158 48 H 3.081186 7.766450 5.620254 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324947 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303758 4.963536 4.307103 0.000000 40 H 4.756817 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734814 9.995707 7.248867 5.381749 42 H 11.086742 12.184365 13.836688 11.499563 9.446316 43 H 9.712739 11.112611 13.068041 11.481101 9.189813 44 H 5.968987 7.012515 8.966039 8.252792 6.073925 45 H 4.769155 5.426133 7.242946 6.626426 4.572956 46 H 5.815109 6.862372 8.426552 6.310631 3.969445 47 H 5.433242 7.012687 8.901423 7.516269 5.117759 48 H 6.732370 8.112310 9.908608 8.019871 5.635958 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952279 4.506313 0.000000 45 H 4.540441 7.163626 6.065946 1.773425 0.000000 46 H 3.524192 6.456852 6.094370 4.759445 4.398747 47 H 4.917297 6.927238 6.016207 4.914886 4.843466 48 H 3.562545 5.190041 4.588581 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594420956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050446666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000020 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3112 1498. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000276 -0.000003089 -0.000001921 2 9 -0.000000463 -0.000001517 -0.000000873 3 9 0.000002225 0.000002844 0.000001360 4 8 0.000000701 0.000000752 0.000000406 5 7 -0.000002136 0.000000565 0.000000977 6 7 -0.000002328 0.000001534 0.000001425 7 7 -0.000002634 0.000002132 0.000002096 8 7 0.000000447 -0.000000919 -0.000000795 9 7 0.000000031 0.000001758 0.000001117 10 6 -0.000002751 0.000002409 0.000002086 11 6 -0.000002441 0.000001240 0.000001402 12 6 -0.000001390 -0.000000292 0.000000053 13 6 0.000000053 -0.000000123 -0.000000108 14 6 0.000000791 -0.000001233 -0.000001043 15 6 0.000002333 -0.000001085 -0.000001243 16 6 0.000000445 -0.000001694 -0.000001105 17 6 -0.000000443 -0.000002667 -0.000001658 18 6 -0.000000005 -0.000001477 -0.000000971 19 6 0.000000015 0.000001213 0.000000774 20 6 -0.000000009 -0.000000810 -0.000000551 21 6 -0.000000780 -0.000001258 -0.000000598 22 6 -0.000000778 -0.000000593 -0.000000215 23 6 0.000000082 0.000000489 0.000000338 24 6 0.000000774 0.000000983 0.000000499 25 6 0.000000752 0.000000338 0.000000010 26 6 0.000000533 0.000000253 0.000000051 27 6 0.000001207 0.000001387 0.000000677 28 6 0.000001524 0.000001798 0.000000799 29 6 0.000001198 0.000001061 0.000000425 30 6 0.000000497 -0.000000056 -0.000000119 31 6 0.000000204 -0.000000423 -0.000000331 32 1 -0.000003063 0.000003054 0.000002665 33 1 -0.000002322 0.000000831 0.000000981 34 1 0.000000580 0.000000464 0.000000154 35 1 0.000000379 -0.000001962 -0.000001355 36 1 -0.000000768 -0.000003305 -0.000001998 37 1 -0.000001372 -0.000002116 -0.000001053 38 1 -0.000001340 -0.000000940 -0.000000306 39 1 0.000001353 0.000001851 0.000000889 40 1 0.000001331 0.000000664 0.000000139 41 1 0.000001516 0.000001970 0.000000952 42 1 0.000001456 0.000001389 0.000000575 43 1 0.000000218 -0.000000643 -0.000000464 44 1 -0.000001854 -0.000001001 -0.000000225 45 1 -0.000001725 -0.000000682 -0.000000073 46 1 0.000002775 -0.000000368 -0.000000850 47 1 0.000002792 -0.000001873 -0.000001841 48 1 0.000002668 -0.000000856 -0.000001153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001388 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 0.000000029 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= 6.28D-11 DEPred=-1.01D-11 R=-6.18D+00 Trust test=-6.18D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -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 0.00306 0.00322 0.00442 0.00779 Eigenvalues --- 0.00866 0.00992 0.01469 0.01566 0.01654 Eigenvalues --- 0.01808 0.01900 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02193 Eigenvalues --- 0.02196 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02271 0.02286 0.02441 Eigenvalues --- 0.02485 0.02569 0.03170 0.03373 0.04598 Eigenvalues --- 0.04806 0.04864 0.05161 0.05497 0.05549 Eigenvalues --- 0.05640 0.06036 0.06434 0.06700 0.06920 Eigenvalues --- 0.07597 0.08459 0.08480 0.09414 0.12503 Eigenvalues --- 0.15063 0.15622 0.15743 0.15912 0.15988 Eigenvalues --- 0.15997 0.16001 0.16003 0.16005 0.16014 Eigenvalues --- 0.16016 0.16056 0.16139 0.16863 0.18445 Eigenvalues --- 0.19339 0.20196 0.20801 0.22019 0.22141 Eigenvalues --- 0.22651 0.22970 0.23412 0.23631 0.23925 Eigenvalues --- 0.24344 0.24733 0.24919 0.24972 0.25005 Eigenvalues --- 0.25169 0.25525 0.25780 0.25847 0.26954 Eigenvalues --- 0.27868 0.29424 0.30190 0.30356 0.30480 Eigenvalues --- 0.31740 0.33341 0.34400 0.34467 0.34537 Eigenvalues --- 0.34649 0.34702 0.34931 0.34982 0.35304 Eigenvalues --- 0.35360 0.35388 0.35424 0.35433 0.35454 Eigenvalues --- 0.35724 0.35945 0.35963 0.36546 0.37143 Eigenvalues --- 0.40326 0.41226 0.42064 0.42194 0.42310 Eigenvalues --- 0.43073 0.43740 0.45369 0.46213 0.46466 Eigenvalues --- 0.46619 0.46965 0.47007 0.47128 0.47423 Eigenvalues --- 0.47821 0.47924 0.49140 0.49990 0.52253 Eigenvalues --- 0.52749 0.53966 0.54249 0.55857 0.59387 Eigenvalues --- 0.64306 0.67656 1.26163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.86022495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56546214D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 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 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.857510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981722 6.703363 2 9 0 -2.019125 10.795486 2.824708 3 9 0 2.458101 9.483315 0.049519 4 8 0 1.048857 8.394396 4.501523 5 7 0 1.084613 11.154927 5.098722 6 7 0 2.103595 10.869117 5.935411 7 7 0 2.711661 12.476429 4.463109 8 7 0 -0.528919 7.361620 6.475423 9 7 0 3.815438 4.270368 11.915544 10 6 0 3.051754 11.688486 5.515764 11 6 0 1.465391 12.105465 4.226604 12 6 0 -0.144990 10.402898 5.142849 13 6 0 -0.085088 9.167215 4.201969 14 6 0 -1.387790 8.320206 4.370315 15 6 0 -1.375317 7.097888 3.445200 16 6 0 -1.519084 7.872605 5.797877 17 6 0 -2.201537 7.295838 8.059981 18 6 0 -0.887851 7.036260 7.763464 19 6 0 3.017123 4.742030 11.213144 20 6 0 0.112478 6.452951 8.663845 21 6 0 -0.089564 6.420072 10.051923 22 6 0 0.857721 5.856837 10.892157 23 6 0 2.035657 5.320767 10.350529 24 6 0 2.253403 5.355793 8.965938 25 6 0 1.296621 5.918301 8.134726 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200294 9.326765 2.029627 28 6 0 1.345768 9.805283 0.735361 29 6 0 0.387839 10.604193 0.126929 30 6 0 -0.755480 10.928778 0.851344 31 6 0 -0.898598 10.448956 2.144233 32 1 0 4.022044 11.722451 5.992473 33 1 0 0.811010 12.491634 3.458159 34 1 0 0.855568 7.946885 5.349864 35 1 0 -2.243423 8.954077 4.123290 36 1 0 -2.739604 7.103058 8.977557 37 1 0 -0.985867 6.854396 10.483507 38 1 0 0.697902 5.836663 11.965255 39 1 0 3.166207 4.940389 8.551269 40 1 0 1.456558 5.940846 7.062123 41 1 0 1.970594 8.710533 2.476546 42 1 0 0.536246 10.961486 -0.886378 43 1 0 -1.537084 11.549961 0.426746 44 1 0 -0.973295 11.057953 4.870496 45 1 0 -0.280342 10.077086 6.175391 46 1 0 -0.495816 6.482837 3.648750 47 1 0 -2.271333 6.491212 3.599232 48 1 0 -1.345535 7.410966 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890320 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412419 3.864392 5.493197 2.824616 0.000000 6 N 5.910258 5.165144 6.057214 3.048402 1.349096 7 N 7.602422 5.281124 5.338802 4.407877 2.190356 8 N 2.553866 5.228754 7.397035 2.729888 4.346029 9 N 9.345299 12.619928 13.031490 8.923525 10.065963 10 C 7.191941 5.809737 5.924107 3.986390 2.080445 11 C 6.560661 3.977840 5.030823 3.744477 1.345030 12 C 4.052741 3.006707 5.793421 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900253 2.441304 3.831317 15 C 3.744719 3.804173 5.649426 2.945059 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247551 17 C 1.715163 6.299912 9.521807 4.943129 5.870298 18 C 2.541923 6.308951 8.757193 4.029347 5.287237 19 C 8.184716 11.505389 12.141616 7.890483 9.068958 20 C 3.980243 7.582668 9.428238 4.687317 5.980278 21 C 4.700862 8.666031 10.766715 6.000076 6.952103 22 C 6.075454 9.886871 11.544495 6.878659 7.853987 23 C 6.760071 10.151442 11.118277 6.680707 7.907172 24 C 6.290422 9.249836 9.827557 5.533087 7.067629 25 C 4.973109 7.935829 8.912292 4.403703 6.056774 26 C 5.254107 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351045 2.646226 3.574200 28 C 7.602111 4.082693 1.345856 4.032708 4.574786 29 C 7.847050 3.620509 2.355493 4.945423 5.050498 30 C 6.924632 2.347068 3.613778 4.796094 4.634361 31 C 5.592083 1.355991 4.072803 3.683832 3.627744 32 H 7.984314 6.884019 6.540516 4.705180 3.122399 33 H 6.735195 3.359739 4.835465 4.234683 2.133798 34 H 4.082474 4.770199 5.746512 0.978423 3.225999 35 H 2.858042 2.264378 6.243399 3.360864 4.107436 36 H 2.451462 7.211841 10.601492 6.004571 6.788787 37 H 4.427232 8.675079 11.297798 6.503525 7.195648 38 H 6.777358 10.748104 12.584957 7.897624 8.693834 39 H 7.115856 9.693468 9.665369 5.728332 7.407671 40 H 4.910990 7.321447 7.920151 3.569707 5.583898 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013281 43 H 7.365885 2.559652 4.513849 5.766150 5.371844 44 H 4.112582 2.312552 6.123380 3.364487 2.072794 45 H 3.470345 3.842725 6.736316 2.720304 2.045497 46 H 4.222262 4.647414 5.539220 2.601403 5.140875 47 H 3.518832 4.380670 6.627269 3.931909 5.938104 48 H 4.645729 3.477142 4.927382 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418630 6.380599 0.000000 9 N 9.068400 11.139862 7.617361 0.000000 10 C 1.321541 1.358160 5.697713 9.826946 0.000000 11 C 2.203606 1.321642 5.615918 11.226365 2.086229 12 C 2.429331 3.594723 3.342534 9.958027 3.465685 13 C 3.269805 4.340610 2.936963 9.934407 4.233514 14 C 4.597417 5.838519 2.467393 10.020242 5.689192 15 C 5.703170 6.831415 3.157245 10.328868 6.705205 16 C 4.703383 6.393435 1.304071 8.880263 5.960964 17 C 5.984671 7.994719 2.304952 7.760336 7.305167 18 C 5.194356 7.310559 1.376132 6.856446 6.497372 19 C 8.138194 10.270210 6.471682 1.163244 8.984130 20 C 5.559805 7.790008 2.454844 5.389724 6.779423 21 C 6.445900 8.704089 3.724365 4.831495 7.628945 22 C 7.158526 9.412159 4.867718 3.508887 8.229672 23 C 7.090985 9.290973 5.075290 2.592341 8.059481 24 C 6.293114 8.437353 4.238788 3.509740 7.255623 25 C 5.477114 7.648016 2.858155 4.832671 6.575293 26 C 3.964589 4.233877 4.395560 11.256472 4.548129 27 C 4.295341 4.257518 5.159174 11.407782 4.599868 28 C 5.361583 4.785060 6.514159 12.717352 5.413788 29 C 6.062381 5.263827 7.187357 13.814384 6.108328 30 C 5.833147 5.240338 6.663798 13.698329 6.068690 31 C 4.854146 4.745715 5.331747 12.485016 5.339376 32 H 2.100447 2.150474 6.321500 9.521502 1.081604 33 H 3.231117 2.150031 6.100520 12.171408 3.146382 34 H 3.231081 4.974755 1.877824 8.086146 4.341697 35 H 5.084066 6.088949 3.317827 10.925482 6.120038 36 H 6.847951 8.886486 3.348829 7.721689 8.157817 37 H 6.807932 9.029072 4.065810 5.637416 8.021799 38 H 7.978759 10.218801 5.828279 3.489238 9.021107 39 H 6.566710 8.585543 4.881132 3.491243 7.400284 40 H 5.096665 7.144508 2.510963 5.648938 6.162080 41 H 4.079329 4.321757 4.904911 10.593073 4.390212 42 H 7.000137 5.970301 8.263760 14.812608 6.916916 43 H 6.638033 5.933162 7.425974 14.616239 6.853811 44 H 3.261435 3.969501 4.054151 10.892014 4.124919 45 H 2.523502 4.200100 2.743277 9.134700 3.759598 46 H 5.587953 6.846476 2.960310 9.582370 6.570371 47 H 6.615421 7.835773 3.473628 10.542389 7.682448 48 H 6.030456 6.810518 4.158384 11.272833 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501838 2.481117 17 C 7.160563 4.732111 4.781806 3.914735 4.692337 18 C 6.613923 4.330557 4.227250 3.662228 4.346127 19 C 10.268388 8.882166 8.852263 8.889933 9.229548 20 C 7.312346 5.297715 5.226337 4.916487 5.464771 21 C 8.287094 6.321786 6.462877 6.129973 6.764716 22 C 9.156649 7.397746 7.523703 7.324270 7.872981 23 C 9.157499 7.596262 7.556289 7.515289 7.904205 24 C 8.284946 6.770640 6.533826 6.570067 6.832353 25 C 7.320034 5.580428 5.284992 5.210182 5.524702 26 C 3.187387 2.502703 1.520221 2.534738 3.001853 27 C 3.552205 3.558090 2.529177 3.631826 3.688565 28 C 4.182574 4.690997 3.804189 4.784421 4.698672 29 C 4.496917 5.048156 4.346782 5.135735 5.139438 30 C 4.208235 4.366493 3.844374 4.425790 4.667762 31 C 3.559317 3.092208 2.557135 3.118707 3.626215 32 H 3.130729 4.452780 5.157874 6.593403 7.550277 33 H 1.080671 2.848673 3.522500 4.802871 5.820025 34 H 4.350562 2.660070 1.921381 2.476194 3.053749 35 H 4.867979 2.746271 2.170260 1.093125 2.158437 36 H 8.079456 5.685591 5.840671 4.953335 5.698094 37 H 8.528260 6.466959 6.754128 6.299306 7.053277 38 H 9.988675 8.252647 8.483764 8.258402 8.858908 39 H 8.540130 7.240190 6.881380 7.045738 7.166043 40 H 6.785483 5.114536 4.578931 4.582303 4.737129 41 H 3.852726 3.801179 2.722402 3.875236 3.838493 42 H 5.321144 6.093248 5.431090 6.189595 6.110976 43 H 4.874665 5.049288 4.694473 5.099544 5.381281 44 H 2.731130 1.090579 2.193337 2.813760 4.227908 45 H 3.310540 1.091154 2.181831 2.751612 4.186709 46 H 5.982825 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032364 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204963 6.706514 27 C 4.869221 7.215421 6.517949 10.423898 7.311293 28 C 6.129575 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976826 8.524916 12.813362 9.496713 30 C 5.864424 8.200840 7.933890 12.644180 9.045526 31 C 4.513503 6.829048 6.574373 11.408201 7.713344 32 H 6.750058 7.912171 7.014547 8.774483 7.084389 33 H 5.677944 7.566275 7.154222 11.183162 8.003300 34 H 2.417686 4.136966 3.113553 7.022924 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611521 2.942011 37 H 4.824541 2.747035 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766226 4.026585 2.681057 4.593855 2.152746 41 H 4.889909 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048372 9.604958 13.828768 10.569447 43 H 6.509403 8.763866 8.638428 13.543822 9.826004 44 H 3.362196 5.082805 4.954854 9.800179 6.064194 45 H 2.556704 3.870144 3.483916 8.044567 4.413736 46 H 2.756317 4.798898 4.170233 8.520048 5.051939 47 H 2.703362 4.533275 4.421756 9.433932 5.597707 48 H 3.435156 5.727175 5.397663 10.191041 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969141 9.001210 8.951523 7.851806 6.651557 27 C 8.629591 9.523770 9.272716 8.061642 6.992792 28 C 10.015896 10.908205 10.631947 9.400222 8.358328 29 C 10.781479 11.774902 11.625484 10.447685 9.322461 30 C 10.267547 11.364194 11.378696 10.293598 9.075442 31 C 8.911679 10.034859 10.111947 9.078056 7.825077 32 H 7.842173 8.271957 7.994995 7.245959 6.760572 33 H 9.008475 9.964289 10.021270 9.128875 8.081758 34 H 5.033268 5.923286 5.770247 4.663013 3.473490 35 H 6.797719 8.063967 8.383911 7.524649 6.151379 36 H 2.939974 4.261398 5.278706 5.289914 4.290120 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177824 8.955701 8.572885 7.310710 6.345534 42 H 11.860122 12.841132 12.662306 11.464752 10.363020 43 H 11.002505 12.152019 12.249441 11.209519 9.957833 44 H 7.009858 8.164841 8.485272 7.726503 6.497979 45 H 5.332696 6.430674 6.739303 6.041327 4.860175 46 H 6.416355 7.395329 7.257589 6.091053 4.863694 47 H 6.811931 7.961166 8.093214 7.110833 5.799072 48 H 7.819025 8.911515 8.890399 7.765941 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515602 5.422706 6.202840 6.990175 7.062992 33 H 3.023743 3.494087 3.862134 3.852090 3.419341 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291043 9.587809 10.018605 9.198272 37 H 8.272841 9.075241 10.448474 11.099853 10.460985 38 H 9.976814 10.542766 11.928126 12.766027 12.311009 39 H 8.078107 8.101662 9.384541 10.524614 10.513290 40 H 5.842168 6.070926 7.414450 8.425312 8.267185 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973920 4.903731 4.955806 4.027122 45 H 3.453104 4.465717 5.684368 6.108044 5.412634 46 H 3.330245 3.685956 4.787266 5.492690 5.259210 47 H 4.009711 4.749338 5.680515 6.003724 5.435134 48 H 2.665280 3.207406 3.967526 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375223 0.000000 33 H 2.970134 4.162347 0.000000 34 H 4.428717 4.969348 4.922935 0.000000 35 H 2.821327 7.100268 4.720833 3.481762 0.000000 36 H 7.828068 8.716043 8.491606 5.176626 5.218848 37 H 9.081408 8.303403 9.184919 5.562256 6.814871 38 H 10.966975 9.020340 10.801487 6.945595 8.936782 39 H 9.376410 7.299059 9.407871 4.962566 8.061066 40 H 7.074989 6.415047 7.504540 2.705034 5.604120 41 H 3.371173 5.063777 4.074914 3.175280 4.530895 42 H 3.392059 7.749093 4.614309 6.934010 6.070668 43 H 2.137670 7.868352 3.948386 6.553170 4.571866 44 H 2.794453 5.162732 2.689588 3.640505 2.568625 45 H 4.095213 4.609904 3.795319 2.551381 3.053843 46 H 4.260975 7.304632 6.152216 2.619821 3.063714 47 H 4.434543 8.526433 6.747282 3.867972 2.518159 48 H 3.081184 7.766455 5.620246 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324933 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303766 4.963535 4.307103 0.000000 40 H 4.756827 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734834 9.995723 7.248844 5.381721 42 H 11.086742 12.184387 13.836705 11.499542 9.446293 43 H 9.712742 11.112632 13.068057 11.481083 9.189793 44 H 5.969002 7.012555 8.966067 8.252766 6.073895 45 H 4.769166 5.426173 7.242974 6.626398 4.572920 46 H 5.815105 6.862369 8.426551 6.310646 3.969463 47 H 5.433232 7.012672 8.901412 7.516287 5.117782 48 H 6.732365 8.112309 9.908608 8.019880 5.635968 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952278 4.506311 0.000000 45 H 4.540445 7.163627 6.065944 1.773424 0.000000 46 H 3.524183 6.456843 6.094366 4.759447 4.398747 47 H 4.917291 6.927232 6.016206 4.914890 4.843464 48 H 3.562542 5.190035 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594112675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050138510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2354 1271. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3617 722. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000155 -0.000003113 -0.000001996 2 9 -0.000000460 -0.000001524 -0.000000910 3 9 0.000002218 0.000002868 0.000001355 4 8 0.000000613 0.000000839 0.000000300 5 7 -0.000002048 0.000000951 0.000000863 6 7 -0.000002165 0.000001317 0.000001519 7 7 -0.000003042 0.000002373 0.000002206 8 7 0.000000403 -0.000000914 -0.000000685 9 7 0.000000066 0.000001742 0.000001155 10 6 -0.000002719 0.000002205 0.000002051 11 6 -0.000002296 0.000001102 0.000001184 12 6 -0.000001518 -0.000000498 0.000000101 13 6 0.000000247 -0.000000074 -0.000000142 14 6 0.000000774 -0.000001349 -0.000000924 15 6 0.000002376 -0.000001036 -0.000001179 16 6 0.000000312 -0.000001620 -0.000001239 17 6 -0.000000437 -0.000002644 -0.000001683 18 6 -0.000000015 -0.000001532 -0.000000914 19 6 -0.000000135 0.000001290 0.000000612 20 6 0.000000003 -0.000000808 -0.000000462 21 6 -0.000000751 -0.000001225 -0.000000661 22 6 -0.000000530 -0.000000671 -0.000000288 23 6 -0.000000014 0.000000533 0.000000416 24 6 0.000000732 0.000000955 0.000000596 25 6 0.000000782 0.000000261 0.000000064 26 6 0.000000538 0.000000300 0.000000082 27 6 0.000001290 0.000001413 0.000000573 28 6 0.000001479 0.000001762 0.000000899 29 6 0.000001222 0.000001074 0.000000406 30 6 0.000000553 -0.000000059 -0.000000187 31 6 0.000000136 -0.000000408 -0.000000270 32 1 -0.000003038 0.000003075 0.000002678 33 1 -0.000002268 0.000000767 0.000001069 34 1 0.000000521 0.000000450 0.000000251 35 1 0.000000373 -0.000001942 -0.000001362 36 1 -0.000000707 -0.000003325 -0.000001975 37 1 -0.000001385 -0.000002057 -0.000001063 38 1 -0.000001331 -0.000000906 -0.000000341 39 1 0.000001308 0.000001827 0.000000894 40 1 0.000001298 0.000000642 0.000000106 41 1 0.000001496 0.000001984 0.000000945 42 1 0.000001446 0.000001390 0.000000592 43 1 0.000000208 -0.000000643 -0.000000472 44 1 -0.000001843 -0.000001003 -0.000000287 45 1 -0.000001733 -0.000000641 0.000000002 46 1 0.000002751 -0.000000370 -0.000000863 47 1 0.000002774 -0.000001901 -0.000001859 48 1 0.000002667 -0.000000861 -0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003325 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000049 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 71 DE= -5.46D-11 DEPred=-7.86D-12 R= 6.94D+00 Trust test= 6.94D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -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 0.00315 0.00354 0.00481 0.00755 Eigenvalues --- 0.00871 0.00995 0.01475 0.01565 0.01653 Eigenvalues --- 0.01808 0.01901 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02171 0.02178 0.02193 Eigenvalues --- 0.02196 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02275 0.02286 0.02438 Eigenvalues --- 0.02486 0.02571 0.03180 0.03373 0.04598 Eigenvalues --- 0.04808 0.04876 0.05164 0.05491 0.05546 Eigenvalues --- 0.05640 0.06037 0.06451 0.06693 0.06949 Eigenvalues --- 0.07493 0.08458 0.08477 0.09409 0.12483 Eigenvalues --- 0.14993 0.15606 0.15720 0.15908 0.15986 Eigenvalues --- 0.15998 0.16002 0.16003 0.16005 0.16014 Eigenvalues --- 0.16016 0.16055 0.16134 0.16834 0.18452 Eigenvalues --- 0.19321 0.20177 0.20861 0.22014 0.22137 Eigenvalues --- 0.22667 0.22970 0.23410 0.23634 0.23913 Eigenvalues --- 0.24334 0.24727 0.24914 0.24971 0.25002 Eigenvalues --- 0.25168 0.25517 0.25769 0.25845 0.26939 Eigenvalues --- 0.27864 0.29425 0.30187 0.30346 0.30466 Eigenvalues --- 0.31678 0.33337 0.34392 0.34465 0.34531 Eigenvalues --- 0.34646 0.34700 0.34931 0.34979 0.35304 Eigenvalues --- 0.35360 0.35388 0.35425 0.35434 0.35454 Eigenvalues --- 0.35722 0.35944 0.35962 0.36544 0.37143 Eigenvalues --- 0.40183 0.41210 0.42058 0.42176 0.42312 Eigenvalues --- 0.43045 0.43739 0.45367 0.46205 0.46445 Eigenvalues --- 0.46646 0.46961 0.47012 0.47122 0.47419 Eigenvalues --- 0.47817 0.47920 0.49085 0.49971 0.52216 Eigenvalues --- 0.52760 0.53977 0.54244 0.55835 0.59383 Eigenvalues --- 0.64225 0.67638 1.26115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.09437653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46183804D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 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D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.687562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995846 7.981729 6.703364 2 9 0 -2.019127 10.795474 2.824705 3 9 0 2.458118 9.483336 0.049530 4 8 0 1.048860 8.394394 4.501524 5 7 0 1.084603 11.154930 5.098721 6 7 0 2.103596 10.869120 5.935397 7 7 0 2.711632 12.476458 4.463111 8 7 0 -0.528919 7.361610 6.475420 9 7 0 3.815430 4.270351 11.915541 10 6 0 3.051742 11.688504 5.515752 11 6 0 1.465364 12.105483 4.226610 12 6 0 -0.144993 10.402892 5.142851 13 6 0 -0.085086 9.167210 4.201970 14 6 0 -1.387786 8.320197 4.370312 15 6 0 -1.375307 7.097879 3.445199 16 6 0 -1.519082 7.872599 5.797875 17 6 0 -2.201532 7.295847 8.059984 18 6 0 -0.887849 7.036260 7.763464 19 6 0 3.017117 4.742016 11.213142 20 6 0 0.112479 6.452948 8.663844 21 6 0 -0.089543 6.420112 10.051927 22 6 0 0.857741 5.856874 10.892160 23 6 0 2.035652 5.320757 10.350527 24 6 0 2.253378 5.355741 8.965932 25 6 0 1.296599 5.918253 8.134721 26 6 0 0.059700 9.645613 2.766268 27 6 0 1.200303 9.326772 2.029632 28 6 0 1.345780 9.805295 0.735368 29 6 0 0.387849 10.604202 0.126935 30 6 0 -0.755475 10.928777 0.851347 31 6 0 -0.898596 10.448952 2.144233 32 1 0 4.022036 11.722474 5.992453 33 1 0 0.810972 12.491654 3.458175 34 1 0 0.855570 7.946879 5.349865 35 1 0 -2.243420 8.954066 4.123283 36 1 0 -2.739597 7.103074 8.977562 37 1 0 -0.985827 6.854474 10.483512 38 1 0 0.697938 5.836734 11.965261 39 1 0 3.166164 4.940300 8.551260 40 1 0 1.456519 5.940767 7.062114 41 1 0 1.970605 8.710544 2.476553 42 1 0 0.536258 10.961498 -0.886370 43 1 0 -1.537081 11.549958 0.426747 44 1 0 -0.973303 11.057941 4.870499 45 1 0 -0.280342 10.077079 6.175393 46 1 0 -0.495806 6.482829 3.648752 47 1 0 -2.271323 6.491201 3.599226 48 1 0 -1.345520 7.410956 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890311 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412407 3.864388 5.493186 2.824621 0.000000 6 N 5.910255 5.165140 6.057186 3.048398 1.349096 7 N 7.602409 5.281114 5.338795 4.407894 2.190356 8 N 2.553866 5.228753 7.397038 2.729889 4.346036 9 N 9.345298 12.619928 13.031490 8.923524 10.065977 10 C 7.191935 5.809729 5.924081 3.986397 2.080445 11 C 6.560644 3.977831 5.030826 3.744494 1.345030 12 C 4.052727 3.006709 5.793417 2.422942 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474543 14 C 2.853691 2.985714 5.900257 2.441304 3.831318 15 C 3.744727 3.804172 5.649435 2.945057 5.024436 16 C 1.735699 4.199164 7.173288 2.923546 4.247551 17 C 1.715163 6.299905 9.521808 4.943125 5.870288 18 C 2.541923 6.308947 8.757194 4.029345 5.287236 19 C 8.184714 11.505389 12.141616 7.890482 9.068970 20 C 3.980243 7.582666 9.428239 4.687316 5.980282 21 C 4.700863 8.666015 10.766701 6.000059 6.952076 22 C 6.075454 9.886858 11.544482 6.878645 7.853968 23 C 6.760069 10.151441 11.118277 6.680706 7.907183 24 C 6.290419 9.249847 9.827573 5.533102 7.067670 25 C 4.973106 7.935841 8.912309 4.403721 6.056816 26 C 5.254103 2.376366 3.627590 2.356927 2.961216 27 C 6.423440 3.626838 2.351045 2.646227 3.574192 28 C 7.602110 4.082693 1.345856 4.032708 4.574775 29 C 7.847049 3.620508 2.355493 4.945424 5.050487 30 C 6.924627 2.347068 3.613778 4.796095 4.634352 31 C 5.592077 1.355991 4.072803 3.683832 3.627738 32 H 7.984312 6.884011 6.540482 4.705185 3.122399 33 H 6.735172 3.359728 4.835486 4.234703 2.133798 34 H 4.082472 4.770199 5.746513 0.978423 3.226007 35 H 2.858041 2.264375 6.243401 3.360864 4.107435 36 H 2.451463 7.211834 10.601493 6.004567 6.788774 37 H 4.427233 8.675051 11.297771 6.503497 7.195594 38 H 6.777359 10.748084 12.584935 7.897603 8.693797 39 H 7.115853 9.693489 9.665398 5.728359 7.407735 40 H 4.910985 7.321471 7.920185 3.569747 5.583971 41 H 6.562220 4.515097 2.593322 2.247237 3.692666 42 H 8.885879 4.508840 2.598926 5.990174 6.013269 43 H 7.365879 2.559652 4.513849 5.766150 5.371835 44 H 4.112561 2.312554 6.123379 3.364487 2.072793 45 H 3.470332 3.842730 6.736312 2.720303 2.045498 46 H 4.222269 4.647415 5.539234 2.601402 5.140878 47 H 3.518847 4.380668 6.627279 3.931908 5.938105 48 H 4.645737 3.477143 4.927391 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418641 6.380613 0.000000 9 N 9.068421 11.139896 7.617360 0.000000 10 C 1.321541 1.358160 5.697728 9.826979 0.000000 11 C 2.203607 1.321642 5.615927 11.226386 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269801 4.340616 2.936964 9.934407 4.233514 14 C 4.597418 5.838522 2.467392 10.020239 5.689195 15 C 5.703167 6.831422 3.157241 10.328861 6.705206 16 C 4.703387 6.393438 1.304071 8.880262 5.960970 17 C 5.984671 7.994711 2.304952 7.760334 7.305165 18 C 5.194362 7.310564 1.376132 6.856445 6.497381 19 C 8.138214 10.270240 6.471681 1.163244 8.984161 20 C 5.559816 7.790021 2.454844 5.389723 6.779440 21 C 6.445878 8.704066 3.724361 4.831495 7.628925 22 C 7.158511 9.412145 4.867715 3.508887 8.229661 23 C 7.091003 9.290999 5.075289 2.592341 8.059509 24 C 6.293166 8.437417 4.238790 3.509739 7.255689 25 C 5.477167 7.648077 2.858159 4.832670 6.575357 26 C 3.964576 4.233875 4.395561 11.256472 4.548119 27 C 4.295320 4.257517 5.159176 11.407782 4.599852 28 C 5.361558 4.785052 6.514160 12.717352 5.413765 29 C 6.062359 5.263813 7.187359 13.814384 6.108305 30 C 5.833131 5.240323 6.663799 13.698329 6.068671 31 C 4.854134 4.745705 5.331747 12.485016 5.339363 32 H 2.100447 2.150474 6.321517 9.521543 1.081604 33 H 3.231117 2.150031 6.100526 12.171426 3.146382 34 H 3.231085 4.974774 1.877824 8.086145 4.341710 35 H 5.084067 6.088946 3.317827 10.925481 6.120038 36 H 6.847948 8.886474 3.348828 7.721685 8.157813 37 H 6.807883 9.029016 4.065802 5.637417 8.021748 38 H 7.978725 10.218765 5.828274 3.489238 9.021074 39 H 6.566788 8.585641 4.881136 3.491242 7.400382 40 H 5.096751 7.144605 2.510970 5.648938 6.162179 41 H 4.079306 4.321763 4.904914 10.593073 4.390197 42 H 7.000113 5.970285 8.263761 14.812608 6.916890 43 H 6.638019 5.933144 7.425974 14.616239 6.853792 44 H 3.261437 3.969497 4.054147 10.892014 4.124918 45 H 2.523507 4.200100 2.743279 9.134700 3.759601 46 H 5.587950 6.846490 2.960305 9.582360 6.570376 47 H 6.615420 7.835779 3.473626 10.542383 7.682451 48 H 6.030448 6.810522 4.158380 11.272824 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322341 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505849 1.501838 2.481118 17 C 7.160550 4.732097 4.781801 3.914736 4.692343 18 C 6.613922 4.330549 4.227247 3.662227 4.346128 19 C 10.268408 8.882167 8.852262 8.889931 9.229541 20 C 7.312352 5.297711 5.226335 4.916486 5.464769 21 C 8.287067 6.321759 6.462860 6.129968 6.764718 22 C 9.156630 7.397724 7.523689 7.324265 7.872981 23 C 9.157515 7.596263 7.556288 7.515287 7.904199 24 C 8.284996 6.770663 6.533839 6.570069 6.832342 25 C 7.320083 5.580453 5.285007 5.210185 5.524691 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552211 3.558087 2.529177 3.631829 3.688572 28 C 4.182575 4.690994 3.804189 4.784424 4.698680 29 C 4.496912 5.048153 4.346782 5.135738 5.139444 30 C 4.208227 4.366492 3.844374 4.425791 4.667766 31 C 3.559312 3.092207 2.557135 3.118707 3.626218 32 H 3.130729 4.452781 5.157873 6.593406 7.550278 33 H 1.080671 2.848671 3.522510 4.802873 5.820034 34 H 4.350578 2.660071 1.921381 2.476194 3.053746 35 H 4.867976 2.746272 2.170260 1.093125 2.158437 36 H 8.079439 5.685576 5.840665 4.953336 5.698101 37 H 8.528203 6.466910 6.754099 6.299296 7.053282 38 H 9.988637 8.252613 8.483743 8.258395 8.858911 39 H 8.540208 7.240230 6.881404 7.045743 7.166029 40 H 6.785564 5.114584 4.578964 4.582309 4.737111 41 H 3.852736 3.801176 2.722401 3.875240 3.838501 42 H 5.321138 6.093246 5.431090 6.189598 6.110983 43 H 4.874654 5.049287 4.694473 5.099544 5.381285 44 H 2.731124 1.090579 2.193336 2.813756 4.227905 45 H 3.310539 1.091154 2.181831 2.751615 4.186711 46 H 5.982837 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403091 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942771 3.759972 2.451511 2.424577 25 C 4.148298 3.760355 2.481851 3.717579 1.402858 26 C 3.850555 6.217556 5.716515 10.204963 6.706512 27 C 4.869223 7.215420 6.517948 10.423898 7.311292 28 C 6.129578 8.516498 7.877232 11.756441 8.695976 29 C 6.577051 8.976824 8.524915 12.813362 9.496713 30 C 5.864423 8.200836 7.933888 12.644179 9.045524 31 C 4.513502 6.829043 6.574370 11.408200 7.713342 32 H 6.750066 7.912175 7.014560 8.774523 7.084411 33 H 5.677942 7.566256 7.154218 11.183178 8.003303 34 H 2.417685 4.136963 3.113551 7.022924 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611517 2.942009 37 H 4.824534 2.747042 2.727876 4.584582 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631273 2.673415 3.409659 40 H 3.766229 4.026578 2.681055 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048370 9.604957 13.828767 10.569447 43 H 6.509401 8.763861 8.638425 13.543822 9.826003 44 H 3.362188 5.082786 4.954843 9.800178 6.064186 45 H 2.556703 3.870130 3.483908 8.044566 4.413731 46 H 2.756316 4.798902 4.170232 8.520038 5.051935 47 H 2.703365 4.533287 4.421760 9.433926 5.597708 48 H 3.435156 5.727180 5.397663 10.191033 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969125 9.001197 8.951523 7.851820 6.651572 27 C 8.629576 9.523757 9.272716 8.061657 6.992809 28 C 10.015881 10.908191 10.631947 9.400237 8.358345 29 C 10.781464 11.774888 11.625484 10.447699 9.322476 30 C 10.267531 11.364181 11.378696 10.293612 9.075456 31 C 8.911663 10.034846 10.111946 9.078068 7.825091 32 H 7.842158 8.271950 7.995030 7.246035 6.760643 33 H 9.008446 9.964268 10.021283 9.128920 8.081801 34 H 5.033253 5.923273 5.770246 4.663026 3.473507 35 H 6.797714 8.063963 8.383911 7.524652 6.151384 36 H 2.939980 4.261401 5.278702 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177810 8.955688 8.572885 7.310726 6.345552 42 H 11.860107 12.841118 12.662306 11.464767 10.363036 43 H 11.002489 12.152006 12.249440 11.209531 9.957846 44 H 7.009828 8.164817 8.485270 7.726522 6.497999 45 H 5.332666 6.430650 6.739301 6.041348 4.860200 46 H 6.416356 7.395327 7.257581 6.091038 4.863679 47 H 6.811943 7.961175 8.093210 7.110818 5.799055 48 H 7.819024 8.911513 8.890392 7.765931 6.489637 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515590 5.422685 6.202811 6.990146 7.062970 33 H 3.023755 3.494108 3.862152 3.852099 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061356 4.101102 36 H 7.271915 8.291042 9.587808 10.018603 9.198267 37 H 8.272813 9.075213 10.448446 11.099825 10.460956 38 H 9.976793 10.542745 11.928104 12.766004 12.310988 39 H 8.078132 8.101689 9.384569 10.524641 10.513314 40 H 5.842199 6.070960 7.414483 8.425342 8.267213 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955806 4.027123 45 H 3.453104 4.465714 5.684365 6.108042 5.412635 46 H 3.330250 3.685966 4.787277 5.492700 5.259217 47 H 4.009714 4.749345 5.680522 6.003730 5.435137 48 H 2.665282 3.207412 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375208 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969361 4.922952 0.000000 35 H 2.821325 7.100269 4.720827 3.481762 0.000000 36 H 7.828063 8.716044 8.491582 5.176622 5.218849 37 H 9.081379 8.303356 9.184859 5.562232 6.814861 38 H 10.966954 9.020310 10.801447 6.945577 8.936776 39 H 9.376434 7.299170 9.407942 4.962590 8.061073 40 H 7.075016 6.415153 7.504614 2.705074 5.604128 41 H 3.371173 5.063758 4.074938 3.175281 4.530897 42 H 3.392059 7.749061 4.614317 6.934011 6.070669 43 H 2.137670 7.868331 3.948380 6.553170 4.571865 44 H 2.794454 5.162732 2.689578 3.640505 2.568622 45 H 4.095214 4.609908 3.795314 2.551381 3.053848 46 H 4.260979 7.304636 6.152232 2.619817 3.063715 47 H 4.434543 8.526437 6.747287 3.867970 2.518158 48 H 3.081187 7.766449 5.620256 3.720713 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324951 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734808 9.995702 7.248873 5.381758 42 H 11.086741 12.184359 13.836682 11.499569 9.446323 43 H 9.712737 11.112604 13.068036 11.481106 9.189818 44 H 5.968981 7.012503 8.966031 8.252801 6.073935 45 H 4.769150 5.426120 7.242937 6.626435 4.572969 46 H 5.815111 6.862374 8.426552 6.310626 3.969439 47 H 5.433246 7.012693 8.901426 7.516262 5.117751 48 H 6.732372 8.112311 9.908608 8.019867 5.635954 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952278 4.506313 0.000000 45 H 4.540440 7.163626 6.065946 1.773425 0.000000 46 H 3.524195 6.456854 6.094371 4.759445 4.398747 47 H 4.917299 6.927239 6.016208 4.914886 4.843466 48 H 3.562546 5.190042 4.588582 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328335 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595075151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051100822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000024 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2257 855. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000326 -0.000003071 -0.000001916 2 9 -0.000000457 -0.000001509 -0.000000895 3 9 0.000002251 0.000002834 0.000001342 4 8 0.000000698 0.000000767 0.000000402 5 7 -0.000002054 0.000000645 0.000000979 6 7 -0.000002374 0.000001558 0.000001420 7 7 -0.000002627 0.000002207 0.000002010 8 7 0.000000376 -0.000000917 -0.000000767 9 7 0.000000031 0.000001760 0.000001117 10 6 -0.000002774 0.000002310 0.000002152 11 6 -0.000002532 0.000001152 0.000001422 12 6 -0.000001360 -0.000000306 0.000000039 13 6 0.000000003 -0.000000091 -0.000000134 14 6 0.000000804 -0.000001236 -0.000001051 15 6 0.000002336 -0.000001075 -0.000001239 16 6 0.000000540 -0.000001727 -0.000001072 17 6 -0.000000383 -0.000002687 -0.000001672 18 6 0.000000025 -0.000001467 -0.000000980 19 6 0.000000095 0.000001163 0.000000845 20 6 -0.000000026 -0.000000796 -0.000000588 21 6 -0.000000776 -0.000001258 -0.000000620 22 6 -0.000000836 -0.000000566 -0.000000199 23 6 0.000000060 0.000000503 0.000000321 24 6 0.000000767 0.000000996 0.000000430 25 6 0.000000722 0.000000352 0.000000018 26 6 0.000000550 0.000000226 0.000000066 27 6 0.000001202 0.000001382 0.000000694 28 6 0.000001480 0.000001812 0.000000822 29 6 0.000001216 0.000001058 0.000000409 30 6 0.000000490 -0.000000055 -0.000000105 31 6 0.000000198 -0.000000420 -0.000000330 32 1 -0.000003028 0.000003065 0.000002671 33 1 -0.000002294 0.000000839 0.000000998 34 1 0.000000575 0.000000457 0.000000151 35 1 0.000000376 -0.000001965 -0.000001352 36 1 -0.000000778 -0.000003305 -0.000001999 37 1 -0.000001376 -0.000002129 -0.000001049 38 1 -0.000001342 -0.000000949 -0.000000300 39 1 0.000001363 0.000001854 0.000000889 40 1 0.000001337 0.000000668 0.000000152 41 1 0.000001516 0.000001968 0.000000947 42 1 0.000001452 0.000001389 0.000000578 43 1 0.000000218 -0.000000643 -0.000000466 44 1 -0.000001853 -0.000001004 -0.000000214 45 1 -0.000001716 -0.000000683 -0.000000084 46 1 0.000002773 -0.000000368 -0.000000850 47 1 0.000002789 -0.000001877 -0.000001841 48 1 0.000002667 -0.000000858 -0.000001154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001388 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 0.000000038 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= 9.91D-11 DEPred=-1.69D-11 R=-5.87D+00 Trust test=-5.87D+00 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00305 0.00322 0.00441 0.00779 Eigenvalues --- 0.00866 0.00993 0.01475 0.01569 0.01654 Eigenvalues --- 0.01809 0.01901 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02193 Eigenvalues --- 0.02196 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02274 0.02286 0.02441 Eigenvalues --- 0.02485 0.02569 0.03172 0.03382 0.04598 Eigenvalues --- 0.04806 0.04867 0.05162 0.05499 0.05550 Eigenvalues --- 0.05640 0.06036 0.06424 0.06700 0.06915 Eigenvalues --- 0.07602 0.08458 0.08482 0.09414 0.12507 Eigenvalues --- 0.15085 0.15619 0.15752 0.15912 0.15987 Eigenvalues --- 0.15997 0.16002 0.16003 0.16005 0.16014 Eigenvalues --- 0.16016 0.16054 0.16140 0.16876 0.18448 Eigenvalues --- 0.19339 0.20197 0.20790 0.22018 0.22141 Eigenvalues --- 0.22649 0.22972 0.23412 0.23633 0.23921 Eigenvalues --- 0.24348 0.24733 0.24920 0.24972 0.25008 Eigenvalues --- 0.25168 0.25524 0.25778 0.25845 0.26978 Eigenvalues --- 0.27865 0.29431 0.30191 0.30359 0.30489 Eigenvalues --- 0.31756 0.33343 0.34400 0.34467 0.34537 Eigenvalues --- 0.34649 0.34700 0.34931 0.34985 0.35304 Eigenvalues --- 0.35360 0.35388 0.35423 0.35434 0.35454 Eigenvalues --- 0.35724 0.35945 0.35965 0.36547 0.37141 Eigenvalues --- 0.40277 0.41204 0.42032 0.42257 0.42308 Eigenvalues --- 0.43070 0.43740 0.45370 0.46221 0.46479 Eigenvalues --- 0.46622 0.46965 0.47012 0.47127 0.47425 Eigenvalues --- 0.47817 0.47927 0.49145 0.49981 0.52258 Eigenvalues --- 0.52757 0.53962 0.54252 0.55866 0.59390 Eigenvalues --- 0.64331 0.67661 1.26134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.53047012D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57436194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 -0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 -0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 -0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91084 A25 1.90200 -0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 -0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 -0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 -0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00001 -0.00001 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D11 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D12 -3.05314 0.00000 0.00000 0.00001 0.00001 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09609 D14 -1.55950 -0.00000 0.00000 -0.00001 -0.00001 -1.55951 D15 2.58407 -0.00000 0.00000 -0.00002 -0.00002 2.58406 D16 0.53485 -0.00000 0.00000 -0.00002 -0.00002 0.53483 D17 1.47347 -0.00000 0.00000 -0.00002 -0.00002 1.47346 D18 -0.66614 -0.00000 0.00000 -0.00002 -0.00002 -0.66616 D19 -2.71537 -0.00000 0.00000 -0.00002 -0.00002 -2.71539 D20 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12923 D22 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D25 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D27 3.13420 0.00000 0.00000 0.00001 0.00001 3.13420 D28 0.01489 0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 -3.13816 -0.00000 0.00000 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0.00000 0.00000 0.00033 D121 3.13095 -0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.540689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981722 6.703364 2 9 0 -2.019125 10.795487 2.824708 3 9 0 2.458100 9.483313 0.049518 4 8 0 1.048857 8.394397 4.501523 5 7 0 1.084613 11.154927 5.098722 6 7 0 2.103595 10.869118 5.935413 7 7 0 2.711664 12.476427 4.463109 8 7 0 -0.528920 7.361620 6.475423 9 7 0 3.815438 4.270369 11.915544 10 6 0 3.051754 11.688485 5.515766 11 6 0 1.465393 12.105463 4.226603 12 6 0 -0.144990 10.402899 5.142849 13 6 0 -0.085088 9.167216 4.201969 14 6 0 -1.387790 8.320206 4.370315 15 6 0 -1.375317 7.097889 3.445200 16 6 0 -1.519084 7.872605 5.797877 17 6 0 -2.201537 7.295838 8.059982 18 6 0 -0.887851 7.036260 7.763464 19 6 0 3.017123 4.742030 11.213144 20 6 0 0.112478 6.452951 8.663845 21 6 0 -0.089565 6.420069 10.051923 22 6 0 0.857720 5.856834 10.892157 23 6 0 2.035657 5.320767 10.350529 24 6 0 2.253405 5.355797 8.965939 25 6 0 1.296622 5.918305 8.134727 26 6 0 0.059695 9.645614 2.766266 27 6 0 1.200293 9.326764 2.029626 28 6 0 1.345767 9.805282 0.735360 29 6 0 0.387838 10.604192 0.126929 30 6 0 -0.755481 10.928777 0.851344 31 6 0 -0.898598 10.448957 2.144232 32 1 0 4.022044 11.722450 5.992476 33 1 0 0.811013 12.491632 3.458156 34 1 0 0.855568 7.946885 5.349864 35 1 0 -2.243423 8.954078 4.123290 36 1 0 -2.739605 7.103059 8.977557 37 1 0 -0.985870 6.854390 10.483506 38 1 0 0.697899 5.836658 11.965254 39 1 0 3.166210 4.940395 8.551269 40 1 0 1.456561 5.940852 7.062124 41 1 0 1.970593 8.710532 2.476545 42 1 0 0.536245 10.961484 -0.886378 43 1 0 -1.537084 11.549961 0.426746 44 1 0 -0.973295 11.057954 4.870496 45 1 0 -0.280342 10.077087 6.175391 46 1 0 -0.495816 6.482838 3.648750 47 1 0 -2.271333 6.491212 3.599232 48 1 0 -1.345536 7.410966 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890320 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412420 3.864392 5.493198 2.824615 0.000000 6 N 5.910258 5.165145 6.057218 3.048402 1.349096 7 N 7.602422 5.281124 5.338802 4.407875 2.190356 8 N 2.553866 5.228755 7.397035 2.729889 4.346029 9 N 9.345299 12.619928 13.031490 8.923525 10.065962 10 C 7.191940 5.809737 5.924110 3.986389 2.080445 11 C 6.560662 3.977840 5.030823 3.744475 1.345030 12 C 4.052741 3.006707 5.793422 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441304 3.831317 15 C 3.744719 3.804173 5.649425 2.945059 5.024435 16 C 1.735699 4.199168 7.173284 2.923546 4.247551 17 C 1.715163 6.299913 9.521806 4.943129 5.870298 18 C 2.541923 6.308952 8.757193 4.029347 5.287237 19 C 8.184716 11.505389 12.141615 7.890483 9.068957 20 C 3.980243 7.582669 9.428238 4.687318 5.980278 21 C 4.700862 8.666032 10.766716 6.000077 6.952105 22 C 6.075454 9.886873 11.544496 6.878660 7.853989 23 C 6.760071 10.151442 11.118277 6.680707 7.907172 24 C 6.290422 9.249835 9.827556 5.533086 7.067627 25 C 4.973109 7.935829 8.912290 4.403702 6.056771 26 C 5.254107 2.376366 3.627589 2.356926 2.961222 27 C 6.423440 3.626838 2.351045 2.646226 3.574201 28 C 7.602110 4.082693 1.345856 4.032708 4.574787 29 C 7.847050 3.620509 2.355493 4.945423 5.050499 30 C 6.924632 2.347068 3.613778 4.796094 4.634362 31 C 5.592083 1.355991 4.072803 3.683832 3.627745 32 H 7.984313 6.884020 6.540520 4.705180 3.122399 33 H 6.735196 3.359739 4.835462 4.234680 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.225998 35 H 2.858042 2.264379 6.243399 3.360864 4.107436 36 H 2.451462 7.211842 10.601492 6.004571 6.788787 37 H 4.427231 8.675082 11.297800 6.503527 7.195652 38 H 6.777358 10.748106 12.584959 7.897626 8.693836 39 H 7.115857 9.693467 9.665366 5.728330 7.407667 40 H 4.910991 7.321446 7.920149 3.569704 5.583894 41 H 6.562219 4.515097 2.593322 2.247236 3.692673 42 H 8.885880 4.508840 2.598926 5.990174 6.013282 43 H 7.365885 2.559652 4.513849 5.766150 5.371845 44 H 4.112583 2.312552 6.123381 3.364487 2.072794 45 H 3.470345 3.842725 6.736316 2.720303 2.045497 46 H 4.222262 4.647414 5.539218 2.601403 5.140875 47 H 3.518832 4.380671 6.627268 3.931909 5.938104 48 H 4.645729 3.477142 4.927381 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418629 6.380598 0.000000 9 N 9.068399 11.139860 7.617361 0.000000 10 C 1.321541 1.358160 5.697713 9.826944 0.000000 11 C 2.203606 1.321642 5.615917 11.226363 2.086229 12 C 2.429331 3.594723 3.342534 9.958027 3.465684 13 C 3.269806 4.340610 2.936964 9.934407 4.233514 14 C 4.597417 5.838518 2.467393 10.020242 5.689192 15 C 5.703171 6.831414 3.157244 10.328869 6.705205 16 C 4.703382 6.393434 1.304071 8.880263 5.960963 17 C 5.984671 7.994719 2.304952 7.760336 7.305166 18 C 5.194355 7.310558 1.376132 6.856446 6.497372 19 C 8.138193 10.270208 6.471682 1.163244 8.984128 20 C 5.559804 7.790007 2.454844 5.389724 6.779422 21 C 6.445901 8.704090 3.724366 4.831495 7.628946 22 C 7.158527 9.412160 4.867718 3.508887 8.229673 23 C 7.090984 9.290972 5.075291 2.592341 8.059480 24 C 6.293111 8.437348 4.238788 3.509740 7.255618 25 C 5.477110 7.648011 2.858155 4.832671 6.575289 26 C 3.964591 4.233877 4.395560 11.256472 4.548130 27 C 4.295344 4.257518 5.159174 11.407782 4.599870 28 C 5.361585 4.785060 6.514158 12.717352 5.413791 29 C 6.062383 5.263828 7.187357 13.814384 6.108331 30 C 5.833149 5.240339 6.663798 13.698329 6.068692 31 C 4.854147 4.745715 5.331747 12.485016 5.339378 32 H 2.100447 2.150474 6.321499 9.521499 1.081604 33 H 3.231117 2.150031 6.100520 12.171407 3.146382 34 H 3.231081 4.974753 1.877824 8.086146 4.341697 35 H 5.084066 6.088949 3.317827 10.925482 6.120038 36 H 6.847950 8.886487 3.348829 7.721689 8.157816 37 H 6.807935 9.029077 4.065810 5.637415 8.021803 38 H 7.978761 10.218804 5.828279 3.489238 9.021109 39 H 6.566705 8.585536 4.881132 3.491243 7.400277 40 H 5.096660 7.144501 2.510962 5.648938 6.162074 41 H 4.079331 4.321757 4.904911 10.593073 4.390213 42 H 7.000139 5.970303 8.263760 14.812608 6.916919 43 H 6.638034 5.933163 7.425975 14.616239 6.853813 44 H 3.261434 3.969502 4.054152 10.892014 4.124919 45 H 2.523501 4.200100 2.743277 9.134700 3.759598 46 H 5.587953 6.846475 2.960310 9.582370 6.570370 47 H 6.615421 7.835773 3.473628 10.542389 7.682448 48 H 6.030457 6.810518 4.158384 11.272833 6.881269 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160563 4.732111 4.781806 3.914735 4.692337 18 C 6.613923 4.330557 4.227251 3.662228 4.346127 19 C 10.268387 8.882166 8.852263 8.889933 9.229548 20 C 7.312345 5.297716 5.226337 4.916487 5.464771 21 C 8.287096 6.321789 6.462878 6.129974 6.764716 22 C 9.156650 7.397748 7.523704 7.324270 7.872981 23 C 9.157498 7.596263 7.556289 7.515289 7.904205 24 C 8.284942 6.770639 6.533825 6.570067 6.832354 25 C 7.320031 5.580427 5.284991 5.210182 5.524702 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552205 3.558091 2.529177 3.631825 3.688564 28 C 4.182574 4.690998 3.804189 4.784421 4.698671 29 C 4.496918 5.048156 4.346782 5.135735 5.139437 30 C 4.208235 4.366493 3.844374 4.425790 4.667761 31 C 3.559317 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157875 6.593403 7.550277 33 H 1.080671 2.848673 3.522499 4.802870 5.820024 34 H 4.350561 2.660070 1.921380 2.476194 3.053749 35 H 4.867979 2.746271 2.170259 1.093125 2.158437 36 H 8.079457 5.685592 5.840671 4.953335 5.698094 37 H 8.528265 6.466963 6.754130 6.299306 7.053276 38 H 9.988678 8.252650 8.483766 8.258402 8.858908 39 H 8.540124 7.240188 6.881378 7.045737 7.166044 40 H 6.785477 5.114533 4.578929 4.582302 4.737130 41 H 3.852724 3.801180 2.722402 3.875235 3.838492 42 H 5.321145 6.093249 5.431090 6.189595 6.110975 43 H 4.874666 5.049288 4.694473 5.099544 5.381281 44 H 2.731131 1.090579 2.193338 2.813761 4.227908 45 H 3.310541 1.091154 2.181831 2.751612 4.186709 46 H 5.982823 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204963 6.706514 27 C 4.869220 7.215421 6.517949 10.423898 7.311293 28 C 6.129575 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976826 8.524916 12.813362 9.496713 30 C 5.864424 8.200840 7.933890 12.644180 9.045526 31 C 4.513503 6.829048 6.574373 11.408201 7.713345 32 H 6.750057 7.912170 7.014546 8.774481 7.084387 33 H 5.677944 7.566276 7.154222 11.183161 8.003300 34 H 2.417686 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824541 2.747034 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175030 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026585 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239022 9.652585 6.843387 42 H 7.644922 10.048372 9.604958 13.828768 10.569447 43 H 6.509403 8.763866 8.638428 13.543822 9.826005 44 H 3.362197 5.082805 4.954855 9.800179 6.064194 45 H 2.556704 3.870144 3.483916 8.044567 4.413737 46 H 2.756317 4.798898 4.170233 8.520048 5.051940 47 H 2.703362 4.533274 4.421756 9.433931 5.597706 48 H 3.435156 5.727175 5.397663 10.191042 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969142 9.001211 8.951524 7.851805 6.651556 27 C 8.629592 9.523771 9.272716 8.061641 6.992791 28 C 10.015897 10.908206 10.631947 9.400221 8.358327 29 C 10.781480 11.774903 11.625484 10.447684 9.322460 30 C 10.267548 11.364196 11.378697 10.293598 9.075441 31 C 8.911680 10.034860 10.111948 9.078055 7.825077 32 H 7.842174 8.271957 7.994992 7.245954 6.760567 33 H 9.008478 9.964290 10.021270 9.128872 8.081754 34 H 5.033270 5.923287 5.770247 4.663012 3.473489 35 H 6.797720 8.063967 8.383912 7.524648 6.151379 36 H 2.939974 4.261398 5.278706 5.289915 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177825 8.955702 8.572885 7.310709 6.345533 42 H 11.860124 12.841133 12.662307 11.464751 10.363019 43 H 11.002506 12.152021 12.249441 11.209518 9.957832 44 H 7.009860 8.164842 8.485273 7.726502 6.497978 45 H 5.332699 6.430676 6.739303 6.041325 4.860173 46 H 6.416355 7.395329 7.257590 6.091054 4.863694 47 H 6.811930 7.961165 8.093214 7.110834 5.799072 48 H 7.819025 8.911515 8.890399 7.765942 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515604 5.422709 6.202843 6.990178 7.062995 33 H 3.023741 3.494085 3.862132 3.852088 3.419340 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291043 9.587809 10.018605 9.198272 37 H 8.272844 9.075243 10.448476 11.099855 10.460987 38 H 9.976815 10.542768 11.928128 12.766028 12.311011 39 H 8.078105 8.101660 9.384539 10.524612 10.513288 40 H 5.842165 6.070923 7.414448 8.425310 8.267183 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955806 4.027122 45 H 3.453105 4.465718 5.684369 6.108044 5.412634 46 H 3.330244 3.685955 4.787264 5.492689 5.259209 47 H 4.009711 4.749338 5.680514 6.003723 5.435134 48 H 2.665280 3.207406 3.967525 4.284909 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375224 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969347 4.922933 0.000000 35 H 2.821327 7.100269 4.720834 3.481762 0.000000 36 H 7.828069 8.716041 8.491607 5.176626 5.218848 37 H 9.081410 8.303407 9.184924 5.562258 6.814872 38 H 10.966977 9.020342 10.801490 6.945596 8.936783 39 H 9.376409 7.299051 9.407865 4.962564 8.061065 40 H 7.074987 6.415039 7.504534 2.705032 5.604120 41 H 3.371173 5.063780 4.074911 3.175279 4.530895 42 H 3.392059 7.749097 4.614307 6.934010 6.070668 43 H 2.137670 7.868355 3.948386 6.553170 4.571866 44 H 2.794454 5.162732 2.689589 3.640505 2.568626 45 H 4.095213 4.609903 3.795319 2.551381 3.053843 46 H 4.260975 7.304632 6.152214 2.619821 3.063714 47 H 4.434543 8.526433 6.747281 3.867972 2.518159 48 H 3.081184 7.766456 5.620244 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324931 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756828 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734836 9.995724 7.248842 5.381718 42 H 11.086742 12.184389 13.836706 11.499540 9.446291 43 H 9.712742 11.112635 13.068059 11.481081 9.189791 44 H 5.969002 7.012559 8.966070 8.252764 6.073892 45 H 4.769166 5.426177 7.242976 6.626396 4.572917 46 H 5.815105 6.862369 8.426551 6.310647 3.969465 47 H 5.433232 7.012670 8.901410 7.516287 5.117784 48 H 6.732365 8.112309 9.908608 8.019881 5.635969 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952279 4.506312 0.000000 45 H 4.540445 7.163628 6.065944 1.773424 0.000000 46 H 3.524182 6.456842 6.094365 4.759447 4.398747 47 H 4.917290 6.927232 6.016206 4.914890 4.843463 48 H 3.562541 5.190034 4.588576 4.421628 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594085046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050110894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3194 2703. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1277 220. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000191 -0.000003110 -0.000002018 2 9 -0.000000417 -0.000001537 -0.000000919 3 9 0.000002237 0.000002863 0.000001335 4 8 0.000000603 0.000000832 0.000000277 5 7 -0.000001996 0.000001035 0.000000830 6 7 -0.000002164 0.000001376 0.000001506 7 7 -0.000003099 0.000002510 0.000002157 8 7 0.000000342 -0.000000895 -0.000000603 9 7 0.000000006 0.000001779 0.000001103 10 6 -0.000002710 0.000002023 0.000002130 11 6 -0.000002322 0.000000999 0.000001204 12 6 -0.000001540 -0.000000557 0.000000088 13 6 0.000000301 -0.000000017 -0.000000160 14 6 0.000000756 -0.000001378 -0.000000916 15 6 0.000002403 -0.000001017 -0.000001157 16 6 0.000000369 -0.000001628 -0.000001239 17 6 -0.000000405 -0.000002640 -0.000001684 18 6 0.000000038 -0.000001550 -0.000000983 19 6 0.000000110 0.000001142 0.000000822 20 6 -0.000000004 -0.000000813 -0.000000435 21 6 -0.000000748 -0.000001210 -0.000000757 22 6 -0.000000601 -0.000000636 -0.000000263 23 6 -0.000000151 0.000000612 0.000000341 24 6 0.000000729 0.000000973 0.000000455 25 6 0.000000729 0.000000275 0.000000096 26 6 0.000000516 0.000000308 0.000000085 27 6 0.000001303 0.000001419 0.000000565 28 6 0.000001462 0.000001743 0.000000960 29 6 0.000001228 0.000001087 0.000000372 30 6 0.000000556 -0.000000058 -0.000000189 31 6 0.000000093 -0.000000410 -0.000000210 32 1 -0.000003018 0.000003100 0.000002671 33 1 -0.000002247 0.000000762 0.000001076 34 1 0.000000522 0.000000433 0.000000286 35 1 0.000000358 -0.000001928 -0.000001365 36 1 -0.000000701 -0.000003332 -0.000001968 37 1 -0.000001387 -0.000002068 -0.000001057 38 1 -0.000001321 -0.000000928 -0.000000316 39 1 0.000001340 0.000001822 0.000000911 40 1 0.000001308 0.000000650 0.000000116 41 1 0.000001490 0.000001989 0.000000934 42 1 0.000001443 0.000001391 0.000000591 43 1 0.000000207 -0.000000641 -0.000000476 44 1 -0.000001851 -0.000000992 -0.000000315 45 1 -0.000001738 -0.000000633 0.000000009 46 1 0.000002738 -0.000000368 -0.000000868 47 1 0.000002761 -0.000001914 -0.000001863 48 1 0.000002666 -0.000000863 -0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001389 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 0.000000046 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 73 DE= -8.59D-11 DEPred=-1.54D-11 R= 5.58D+00 Trust test= 5.58D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -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 0.00315 0.00342 0.00463 0.00759 Eigenvalues --- 0.00870 0.00994 0.01478 0.01569 0.01653 Eigenvalues --- 0.01808 0.01901 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02171 0.02179 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02276 0.02286 0.02439 Eigenvalues --- 0.02486 0.02570 0.03183 0.03384 0.04598 Eigenvalues --- 0.04809 0.04871 0.05163 0.05494 0.05548 Eigenvalues --- 0.05640 0.06037 0.06451 0.06695 0.06958 Eigenvalues --- 0.07535 0.08461 0.08483 0.09410 0.12490 Eigenvalues --- 0.15023 0.15628 0.15725 0.15908 0.15988 Eigenvalues --- 0.15998 0.16002 0.16003 0.16005 0.16014 Eigenvalues --- 0.16016 0.16054 0.16137 0.16840 0.18451 Eigenvalues --- 0.19332 0.20183 0.20835 0.22015 0.22143 Eigenvalues --- 0.22665 0.22971 0.23410 0.23635 0.23915 Eigenvalues --- 0.24340 0.24729 0.24917 0.24971 0.25006 Eigenvalues --- 0.25169 0.25512 0.25774 0.25847 0.26968 Eigenvalues --- 0.27883 0.29434 0.30185 0.30351 0.30469 Eigenvalues --- 0.31698 0.33341 0.34398 0.34466 0.34535 Eigenvalues --- 0.34648 0.34703 0.34930 0.34979 0.35305 Eigenvalues --- 0.35360 0.35388 0.35423 0.35433 0.35454 Eigenvalues --- 0.35722 0.35944 0.35963 0.36545 0.37141 Eigenvalues --- 0.40268 0.41202 0.42031 0.42216 0.42310 Eigenvalues --- 0.43053 0.43729 0.45369 0.46217 0.46458 Eigenvalues --- 0.46634 0.46959 0.47027 0.47135 0.47422 Eigenvalues --- 0.47826 0.47925 0.49107 0.49968 0.52221 Eigenvalues --- 0.52764 0.53981 0.54251 0.55845 0.59407 Eigenvalues --- 0.64251 0.67641 1.26120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.91382580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48461759D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 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D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.220232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703364 2 9 0 -2.019126 10.795477 2.824706 3 9 0 2.458114 9.483332 0.049527 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084605 11.154929 5.098721 6 7 0 2.103596 10.869120 5.935399 7 7 0 2.711638 12.476452 4.463110 8 7 0 -0.528919 7.361613 6.475421 9 7 0 3.815431 4.270355 11.915543 10 6 0 3.051745 11.688500 5.515754 11 6 0 1.465370 12.105479 4.226609 12 6 0 -0.144992 10.402893 5.142850 13 6 0 -0.085086 9.167211 4.201969 14 6 0 -1.387787 8.320199 4.370313 15 6 0 -1.375309 7.097881 3.445199 16 6 0 -1.519082 7.872600 5.797875 17 6 0 -2.201533 7.295845 8.059983 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017118 4.742019 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089547 6.420103 10.051926 22 6 0 0.857736 5.856865 10.892159 23 6 0 2.035653 5.320759 10.350528 24 6 0 2.253384 5.355752 8.965934 25 6 0 1.296604 5.918264 8.134722 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200301 9.326771 2.029631 28 6 0 1.345777 9.805293 0.735367 29 6 0 0.387847 10.604200 0.126934 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898596 10.448953 2.144233 32 1 0 4.022038 11.722469 5.992457 33 1 0 0.810980 12.491650 3.458172 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243421 8.954069 4.123285 36 1 0 -2.739599 7.103069 8.977560 37 1 0 -0.985836 6.854457 10.483510 38 1 0 0.697930 5.836718 11.965260 39 1 0 3.166174 4.940320 8.551262 40 1 0 1.456528 5.940784 7.062116 41 1 0 1.970602 8.710542 2.476551 42 1 0 0.536255 10.961495 -0.886372 43 1 0 -1.537082 11.549959 0.426747 44 1 0 -0.973301 11.057944 4.870498 45 1 0 -0.280342 10.077081 6.175393 46 1 0 -0.495808 6.482831 3.648752 47 1 0 -2.271325 6.491204 3.599227 48 1 0 -1.345523 7.410958 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890313 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412411 3.864389 5.493188 2.824620 0.000000 6 N 5.910256 5.165141 6.057192 3.048399 1.349096 7 N 7.602413 5.281115 5.338797 4.407891 2.190356 8 N 2.553866 5.228753 7.397038 2.729889 4.346034 9 N 9.345298 12.619928 13.031491 8.923525 10.065974 10 C 7.191937 5.809730 5.924086 3.986395 2.080445 11 C 6.560648 3.977833 5.030825 3.744490 1.345030 12 C 4.052730 3.006708 5.793418 2.422942 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744725 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299906 9.521808 4.943126 5.870291 18 C 2.541923 6.308948 8.757194 4.029345 5.287237 19 C 8.184715 11.505389 12.141616 7.890483 9.068968 20 C 3.980243 7.582666 9.428239 4.687316 5.980281 21 C 4.700863 8.666018 10.766704 6.000063 6.952083 22 C 6.075454 9.886861 11.544485 6.878648 7.853972 23 C 6.760070 10.151441 11.118277 6.680707 7.907181 24 C 6.290420 9.249845 9.827570 5.533099 7.067661 25 C 4.973107 7.935839 8.912305 4.403717 6.056807 26 C 5.254104 2.376366 3.627590 2.356927 2.961217 27 C 6.423440 3.626838 2.351045 2.646227 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574778 29 C 7.847049 3.620508 2.355493 4.945424 5.050489 30 C 6.924629 2.347068 3.613778 4.796095 4.634354 31 C 5.592079 1.355991 4.072803 3.683832 3.627739 32 H 7.984313 6.884012 6.540489 4.705184 3.122399 33 H 6.735177 3.359730 4.835482 4.234699 2.133798 34 H 4.082472 4.770199 5.746513 0.978423 3.226005 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211835 10.601493 6.004568 6.788778 37 H 4.427233 8.675057 11.297777 6.503503 7.195606 38 H 6.777359 10.748088 12.584940 7.897608 8.693805 39 H 7.115854 9.693484 9.665392 5.728353 7.407722 40 H 4.910986 7.321465 7.920178 3.569738 5.583955 41 H 6.562220 4.515097 2.593322 2.247237 3.692668 42 H 8.885880 4.508840 2.598926 5.990174 6.013272 43 H 7.365881 2.559652 4.513849 5.766150 5.371837 44 H 4.112566 2.312553 6.123379 3.364487 2.072793 45 H 3.470336 3.842729 6.736313 2.720303 2.045498 46 H 4.222267 4.647415 5.539231 2.601402 5.140878 47 H 3.518843 4.380668 6.627277 3.931908 5.938105 48 H 4.645735 3.477143 4.927389 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418638 6.380610 0.000000 9 N 9.068417 11.139889 7.617360 0.000000 10 C 1.321541 1.358161 5.697725 9.826972 0.000000 11 C 2.203607 1.321642 5.615925 11.226382 2.086229 12 C 2.429332 3.594722 3.342534 9.958029 3.465685 13 C 3.269802 4.340615 2.936964 9.934407 4.233514 14 C 4.597417 5.838521 2.467392 10.020240 5.689194 15 C 5.703167 6.831420 3.157242 10.328863 6.705206 16 C 4.703386 6.393438 1.304071 8.880262 5.960969 17 C 5.984672 7.994713 2.304952 7.760334 7.305166 18 C 5.194361 7.310563 1.376132 6.856445 6.497380 19 C 8.138210 10.270234 6.471681 1.163244 8.984155 20 C 5.559814 7.790019 2.454844 5.389723 6.779436 21 C 6.445884 8.704071 3.724362 4.831495 7.628930 22 C 7.158515 9.412149 4.867716 3.508887 8.229664 23 C 7.091000 9.290994 5.075290 2.592341 8.059504 24 C 6.293155 8.437404 4.238790 3.509739 7.255675 25 C 5.477155 7.648064 2.858158 4.832670 6.575343 26 C 3.964578 4.233876 4.395560 11.256472 4.548121 27 C 4.295324 4.257517 5.159176 11.407782 4.599855 28 C 5.361563 4.785054 6.514160 12.717353 5.413770 29 C 6.062363 5.263816 7.187358 13.814385 6.108309 30 C 5.833134 5.240326 6.663798 13.698329 6.068675 31 C 4.854137 4.745707 5.331747 12.485016 5.339366 32 H 2.100448 2.150474 6.321513 9.521535 1.081605 33 H 3.231117 2.150031 6.100525 12.171423 3.146382 34 H 3.231084 4.974771 1.877824 8.086145 4.341707 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847950 8.886478 3.348828 7.721686 8.157815 37 H 6.807894 9.029029 4.065804 5.637416 8.021760 38 H 7.978733 10.218774 5.828275 3.489238 9.021082 39 H 6.566770 8.585620 4.881135 3.491242 7.400360 40 H 5.096732 7.144584 2.510969 5.648938 6.162158 41 H 4.079311 4.321762 4.904913 10.593074 4.390200 42 H 7.000118 5.970288 8.263761 14.812608 6.916895 43 H 6.638021 5.933147 7.425974 14.616239 6.853796 44 H 3.261437 3.969497 4.054148 10.892014 4.124919 45 H 2.523506 4.200100 2.743278 9.134700 3.759600 46 H 5.587950 6.846487 2.960306 9.582362 6.570375 47 H 6.615420 7.835778 3.473627 10.542385 7.682450 48 H 6.030450 6.810521 4.158381 11.272826 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160553 4.732101 4.781802 3.914735 4.692342 18 C 6.613923 4.330551 4.227248 3.662228 4.346127 19 C 10.268404 8.882167 8.852262 8.889932 9.229542 20 C 7.312351 5.297712 5.226335 4.916486 5.464770 21 C 8.287073 6.321765 6.462864 6.129969 6.764718 22 C 9.156635 7.397729 7.523692 7.324266 7.872981 23 C 9.157512 7.596263 7.556289 7.515288 7.904201 24 C 8.284985 6.770658 6.533837 6.570069 6.832345 25 C 7.320072 5.580448 5.285004 5.210184 5.524694 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552210 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784423 4.698678 29 C 4.496913 5.048154 4.346782 5.135737 5.139443 30 C 4.208228 4.366492 3.844374 4.425791 4.667765 31 C 3.559312 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593406 7.550278 33 H 1.080671 2.848672 3.522508 4.802872 5.820032 34 H 4.350575 2.660071 1.921381 2.476194 3.053747 35 H 4.867976 2.746272 2.170260 1.093125 2.158437 36 H 8.079444 5.685580 5.840667 4.953336 5.698099 37 H 8.528216 6.466921 6.754105 6.299298 7.053281 38 H 9.988646 8.252621 8.483748 8.258397 8.858910 39 H 8.540191 7.240221 6.881399 7.045742 7.166032 40 H 6.785546 5.114574 4.578957 4.582308 4.737116 41 H 3.852734 3.801177 2.722401 3.875239 3.838499 42 H 5.321139 6.093246 5.431090 6.189597 6.110982 43 H 4.874656 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717579 1.402858 26 C 3.850555 6.217557 5.716515 10.204963 6.706513 27 C 4.869222 7.215420 6.517949 10.423899 7.311293 28 C 6.129577 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976824 8.524916 12.813363 9.496713 30 C 5.864424 8.200837 7.933888 12.644180 9.045525 31 C 4.513502 6.829044 6.574370 11.408201 7.713343 32 H 6.750064 7.912175 7.014558 8.774515 7.084407 33 H 5.677942 7.566261 7.154219 11.183175 8.003302 34 H 2.417685 4.136963 3.113551 7.022924 3.710321 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673415 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048370 9.604957 13.828768 10.569447 43 H 6.509402 8.763862 8.638425 13.543822 9.826003 44 H 3.362190 5.082790 4.954846 9.800178 6.064188 45 H 2.556704 3.870134 3.483910 8.044567 4.413733 46 H 2.756316 4.798901 4.170232 8.520040 5.051936 47 H 2.703364 4.533284 4.421759 9.433928 5.597708 48 H 3.435156 5.727179 5.397663 10.191035 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969128 9.001200 8.951523 7.851817 6.651569 27 C 8.629579 9.523760 9.272716 8.061654 6.992806 28 C 10.015884 10.908194 10.631947 9.400234 8.358341 29 C 10.781467 11.774891 11.625484 10.447696 9.322473 30 C 10.267535 11.364184 11.378696 10.293609 9.075453 31 C 8.911666 10.034849 10.111947 9.078066 7.825088 32 H 7.842162 8.271953 7.995023 7.246019 6.760628 33 H 9.008453 9.964272 10.021281 9.128911 8.081792 34 H 5.033257 5.923276 5.770246 4.663024 3.473504 35 H 6.797715 8.063963 8.383911 7.524651 6.151383 36 H 2.939979 4.261400 5.278702 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955691 8.572886 7.310723 6.345549 42 H 11.860111 12.841121 12.662307 11.464764 10.363033 43 H 11.002492 12.152009 12.249440 11.209529 9.957843 44 H 7.009834 8.164822 8.485271 7.726518 6.497995 45 H 5.332673 6.430655 6.739301 6.041344 4.860194 46 H 6.416356 7.395327 7.257583 6.091042 4.863682 47 H 6.811940 7.961173 8.093211 7.110821 5.799059 48 H 7.819024 8.911514 8.890393 7.765933 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422689 6.202817 6.990152 7.062975 33 H 3.023753 3.494104 3.862148 3.852097 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271916 8.291042 9.587808 10.018604 9.198268 37 H 8.272819 9.075219 10.448452 11.099831 10.460963 38 H 9.976798 10.542750 11.928110 12.766009 12.310993 39 H 8.078127 8.101684 9.384563 10.524635 10.513309 40 H 5.842192 6.070953 7.414476 8.425336 8.267207 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027122 45 H 3.453104 4.465715 5.684366 6.108043 5.412634 46 H 3.330249 3.685964 4.787275 5.492698 5.259215 47 H 4.009713 4.749343 5.680521 6.003729 5.435137 48 H 2.665282 3.207410 3.967532 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970134 4.162347 0.000000 34 H 4.428717 4.969358 4.922948 0.000000 35 H 2.821326 7.100269 4.720829 3.481762 0.000000 36 H 7.828065 8.716045 8.491588 5.176623 5.218849 37 H 9.081385 8.303367 9.184872 5.562237 6.814863 38 H 10.966958 9.020318 10.801456 6.945581 8.936777 39 H 9.376429 7.299146 9.407927 4.962584 8.061071 40 H 7.075010 6.415130 7.504598 2.705065 5.604126 41 H 3.371173 5.063762 4.074933 3.175281 4.530897 42 H 3.392059 7.749067 4.614315 6.934011 6.070669 43 H 2.137670 7.868335 3.948381 6.553170 4.571865 44 H 2.794454 5.162732 2.689580 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551381 3.053847 46 H 4.260979 7.304635 6.152229 2.619818 3.063715 47 H 4.434543 8.526436 6.747285 3.867970 2.518158 48 H 3.081186 7.766450 5.620253 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324947 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303758 4.963535 4.307103 0.000000 40 H 4.756817 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734814 9.995707 7.248867 5.381750 42 H 11.086741 12.184365 13.836687 11.499563 9.446317 43 H 9.712738 11.112610 13.068040 11.481101 9.189813 44 H 5.968987 7.012515 8.966039 8.252793 6.073926 45 H 4.769155 5.426132 7.242945 6.626427 4.572958 46 H 5.815109 6.862372 8.426552 6.310631 3.969444 47 H 5.433243 7.012688 8.901423 7.516268 5.117759 48 H 6.732370 8.112310 9.908608 8.019870 5.635957 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952278 4.506312 0.000000 45 H 4.540441 7.163626 6.065945 1.773425 0.000000 46 H 3.524192 6.456852 6.094370 4.759445 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843466 48 H 3.562545 5.190041 4.588580 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594829873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050855573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2261 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2792 2673. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003097 -0.000001916 2 9 -0.000000496 -0.000001499 -0.000000884 3 9 0.000002214 0.000002847 0.000001367 4 8 0.000000695 0.000000771 0.000000382 5 7 -0.000002164 0.000000534 0.000000951 6 7 -0.000002308 0.000001531 0.000001470 7 7 -0.000002632 0.000002090 0.000002094 8 7 0.000000440 -0.000000930 -0.000000827 9 7 0.000000027 0.000001760 0.000001115 10 6 -0.000002759 0.000002450 0.000002048 11 6 -0.000002396 0.000001300 0.000001427 12 6 -0.000001397 -0.000000323 0.000000060 13 6 0.000000041 -0.000000131 -0.000000096 14 6 0.000000792 -0.000001239 -0.000001028 15 6 0.000002331 -0.000001084 -0.000001238 16 6 0.000000441 -0.000001679 -0.000001129 17 6 -0.000000459 -0.000002676 -0.000001656 18 6 -0.000000020 -0.000001461 -0.000000927 19 6 0.000000040 0.000001198 0.000000793 20 6 -0.000000008 -0.000000809 -0.000000547 21 6 -0.000000784 -0.000001260 -0.000000594 22 6 -0.000000805 -0.000000582 -0.000000207 23 6 0.000000081 0.000000488 0.000000340 24 6 0.000000782 0.000000981 0.000000475 25 6 0.000000750 0.000000342 0.000000006 26 6 0.000000552 0.000000243 0.000000074 27 6 0.000001215 0.000001383 0.000000668 28 6 0.000001518 0.000001808 0.000000782 29 6 0.000001199 0.000001055 0.000000439 30 6 0.000000506 -0.000000057 -0.000000131 31 6 0.000000219 -0.000000412 -0.000000363 32 1 -0.000003075 0.000003049 0.000002659 33 1 -0.000002327 0.000000828 0.000000981 34 1 0.000000569 0.000000473 0.000000151 35 1 0.000000385 -0.000001970 -0.000001350 36 1 -0.000000764 -0.000003306 -0.000002004 37 1 -0.000001367 -0.000002119 -0.000001053 38 1 -0.000001338 -0.000000942 -0.000000304 39 1 0.000001356 0.000001850 0.000000889 40 1 0.000001332 0.000000664 0.000000135 41 1 0.000001520 0.000001965 0.000000959 42 1 0.000001455 0.000001387 0.000000582 43 1 0.000000219 -0.000000644 -0.000000463 44 1 -0.000001846 -0.000001001 -0.000000219 45 1 -0.000001722 -0.000000679 -0.000000066 46 1 0.000002776 -0.000000369 -0.000000851 47 1 0.000002793 -0.000001873 -0.000001843 48 1 0.000002667 -0.000000858 -0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001388 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 0.000000032 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= 5.96D-11 DEPred=-1.22D-11 R=-4.88D+00 Trust test=-4.88D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00305 0.00322 0.00441 0.00779 Eigenvalues --- 0.00867 0.00992 0.01477 0.01570 0.01653 Eigenvalues --- 0.01809 0.01901 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02193 Eigenvalues --- 0.02196 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02275 0.02286 0.02441 Eigenvalues --- 0.02485 0.02568 0.03175 0.03395 0.04598 Eigenvalues --- 0.04808 0.04864 0.05161 0.05502 0.05551 Eigenvalues --- 0.05640 0.06037 0.06429 0.06700 0.06927 Eigenvalues --- 0.07602 0.08460 0.08480 0.09419 0.12505 Eigenvalues --- 0.15087 0.15633 0.15748 0.15912 0.15988 Eigenvalues --- 0.15998 0.16002 0.16003 0.16005 0.16014 Eigenvalues --- 0.16017 0.16054 0.16140 0.16868 0.18447 Eigenvalues --- 0.19344 0.20196 0.20801 0.22019 0.22144 Eigenvalues --- 0.22650 0.22973 0.23414 0.23635 0.23921 Eigenvalues --- 0.24349 0.24732 0.24918 0.24973 0.25009 Eigenvalues --- 0.25169 0.25524 0.25779 0.25847 0.26992 Eigenvalues --- 0.27899 0.29437 0.30187 0.30362 0.30489 Eigenvalues --- 0.31778 0.33342 0.34401 0.34467 0.34536 Eigenvalues --- 0.34649 0.34702 0.34932 0.34984 0.35305 Eigenvalues --- 0.35360 0.35388 0.35421 0.35434 0.35455 Eigenvalues --- 0.35725 0.35945 0.35969 0.36550 0.37145 Eigenvalues --- 0.40294 0.41206 0.42034 0.42252 0.42309 Eigenvalues --- 0.43070 0.43755 0.45369 0.46223 0.46472 Eigenvalues --- 0.46623 0.46961 0.47013 0.47133 0.47424 Eigenvalues --- 0.47831 0.47931 0.49149 0.49976 0.52256 Eigenvalues --- 0.52760 0.53968 0.54258 0.55865 0.59390 Eigenvalues --- 0.64323 0.67657 1.26151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.22622395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56527624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 0.00000 0.00000 -0.00971 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=-8.803514D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981722 6.703364 2 9 0 -2.019125 10.795486 2.824708 3 9 0 2.458102 9.483315 0.049519 4 8 0 1.048857 8.394397 4.501523 5 7 0 1.084613 11.154927 5.098722 6 7 0 2.103595 10.869118 5.935411 7 7 0 2.711662 12.476428 4.463109 8 7 0 -0.528920 7.361620 6.475423 9 7 0 3.815438 4.270368 11.915544 10 6 0 3.051754 11.688486 5.515765 11 6 0 1.465392 12.105465 4.226603 12 6 0 -0.144990 10.402898 5.142849 13 6 0 -0.085088 9.167215 4.201969 14 6 0 -1.387790 8.320206 4.370315 15 6 0 -1.375317 7.097888 3.445201 16 6 0 -1.519084 7.872605 5.797877 17 6 0 -2.201537 7.295838 8.059982 18 6 0 -0.887851 7.036260 7.763464 19 6 0 3.017123 4.742030 11.213144 20 6 0 0.112478 6.452951 8.663845 21 6 0 -0.089564 6.420071 10.051923 22 6 0 0.857721 5.856836 10.892157 23 6 0 2.035657 5.320767 10.350529 24 6 0 2.253403 5.355794 8.965938 25 6 0 1.296621 5.918302 8.134726 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200294 9.326764 2.029627 28 6 0 1.345768 9.805283 0.735361 29 6 0 0.387840 10.604193 0.126929 30 6 0 -0.755480 10.928777 0.851344 31 6 0 -0.898598 10.448957 2.144232 32 1 0 4.022044 11.722451 5.992473 33 1 0 0.811011 12.491634 3.458158 34 1 0 0.855567 7.946885 5.349864 35 1 0 -2.243423 8.954077 4.123290 36 1 0 -2.739604 7.103059 8.977557 37 1 0 -0.985868 6.854394 10.483507 38 1 0 0.697901 5.836661 11.965255 39 1 0 3.166208 4.940391 8.551269 40 1 0 1.456559 5.940848 7.062123 41 1 0 1.970593 8.710533 2.476546 42 1 0 0.536247 10.961485 -0.886378 43 1 0 -1.537084 11.549961 0.426746 44 1 0 -0.973295 11.057953 4.870496 45 1 0 -0.280342 10.077087 6.175391 46 1 0 -0.495816 6.482837 3.648750 47 1 0 -2.271333 6.491212 3.599232 48 1 0 -1.345535 7.410966 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890320 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795002 0.000000 5 N 5.412419 3.864392 5.493197 2.824615 0.000000 6 N 5.910258 5.165145 6.057215 3.048402 1.349096 7 N 7.602422 5.281124 5.338801 4.407876 2.190356 8 N 2.553866 5.228755 7.397035 2.729888 4.346029 9 N 9.345299 12.619928 13.031489 8.923524 10.065963 10 C 7.191940 5.809737 5.924107 3.986390 2.080445 11 C 6.560661 3.977840 5.030823 3.744477 1.345030 12 C 4.052741 3.006707 5.793421 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900253 2.441304 3.831317 15 C 3.744719 3.804173 5.649426 2.945059 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247551 17 C 1.715163 6.299913 9.521806 4.943129 5.870298 18 C 2.541923 6.308952 8.757193 4.029347 5.287238 19 C 8.184716 11.505390 12.141615 7.890483 9.068958 20 C 3.980243 7.582669 9.428238 4.687317 5.980278 21 C 4.700862 8.666032 10.766715 6.000076 6.952104 22 C 6.075454 9.886872 11.544495 6.878659 7.853988 23 C 6.760071 10.151443 11.118276 6.680707 7.907172 24 C 6.290422 9.249836 9.827556 5.533086 7.067628 25 C 4.973109 7.935830 8.912290 4.403703 6.056773 26 C 5.254107 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351045 2.646226 3.574200 28 C 7.602111 4.082693 1.345856 4.032708 4.574786 29 C 7.847051 3.620508 2.355493 4.945423 5.050498 30 C 6.924632 2.347068 3.613778 4.796094 4.634362 31 C 5.592083 1.355991 4.072803 3.683832 3.627745 32 H 7.984313 6.884020 6.540516 4.705180 3.122399 33 H 6.735195 3.359739 4.835464 4.234682 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.225999 35 H 2.858042 2.264379 6.243399 3.360864 4.107436 36 H 2.451462 7.211842 10.601492 6.004571 6.788787 37 H 4.427232 8.675081 11.297798 6.503526 7.195650 38 H 6.777358 10.748106 12.584957 7.897625 8.693835 39 H 7.115856 9.693468 9.665367 5.728331 7.407670 40 H 4.910990 7.321447 7.920150 3.569706 5.583897 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885881 4.508840 2.598926 5.990174 6.013281 43 H 7.365885 2.559652 4.513849 5.766150 5.371844 44 H 4.112582 2.312553 6.123381 3.364487 2.072794 45 H 3.470345 3.842726 6.736316 2.720304 2.045497 46 H 4.222262 4.647414 5.539220 2.601403 5.140875 47 H 3.518832 4.380671 6.627269 3.931909 5.938104 48 H 4.645729 3.477142 4.927382 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418630 6.380599 0.000000 9 N 9.068400 11.139862 7.617361 0.000000 10 C 1.321541 1.358160 5.697713 9.826945 0.000000 11 C 2.203606 1.321642 5.615918 11.226364 2.086229 12 C 2.429331 3.594723 3.342534 9.958027 3.465685 13 C 3.269806 4.340610 2.936964 9.934407 4.233514 14 C 4.597417 5.838518 2.467393 10.020241 5.689192 15 C 5.703170 6.831415 3.157244 10.328868 6.705205 16 C 4.703383 6.393434 1.304071 8.880263 5.960964 17 C 5.984671 7.994719 2.304952 7.760336 7.305166 18 C 5.194355 7.310559 1.376132 6.856446 6.497372 19 C 8.138194 10.270209 6.471682 1.163244 8.984129 20 C 5.559805 7.790008 2.454844 5.389724 6.779423 21 C 6.445901 8.704089 3.724366 4.831495 7.628945 22 C 7.158526 9.412160 4.867718 3.508887 8.229673 23 C 7.090985 9.290973 5.075290 2.592341 8.059481 24 C 6.293113 8.437352 4.238788 3.509740 7.255621 25 C 5.477113 7.648014 2.858155 4.832671 6.575292 26 C 3.964589 4.233876 4.395560 11.256472 4.548129 27 C 4.295342 4.257517 5.159174 11.407781 4.599868 28 C 5.361583 4.785059 6.514158 12.717352 5.413788 29 C 6.062381 5.263827 7.187357 13.814384 6.108328 30 C 5.833148 5.240338 6.663798 13.698329 6.068690 31 C 4.854147 4.745715 5.331747 12.485016 5.339377 32 H 2.100447 2.150474 6.321500 9.521501 1.081604 33 H 3.231117 2.150031 6.100520 12.171407 3.146382 34 H 3.231081 4.974755 1.877824 8.086146 4.341697 35 H 5.084066 6.088949 3.317827 10.925482 6.120038 36 H 6.847951 8.886487 3.348829 7.721689 8.157817 37 H 6.807933 9.029074 4.065810 5.637415 8.021801 38 H 7.978760 10.218803 5.828279 3.489238 9.021108 39 H 6.566708 8.585541 4.881132 3.491243 7.400281 40 H 5.096663 7.144506 2.510963 5.648938 6.162078 41 H 4.079329 4.321756 4.904911 10.593072 4.390211 42 H 7.000137 5.970301 8.263760 14.812607 6.916916 43 H 6.638033 5.933162 7.425975 14.616239 6.853811 44 H 3.261435 3.969502 4.054151 10.892014 4.124919 45 H 2.523502 4.200100 2.743277 9.134700 3.759598 46 H 5.587953 6.846476 2.960310 9.582370 6.570371 47 H 6.615421 7.835773 3.473628 10.542389 7.682448 48 H 6.030457 6.810518 4.158384 11.272832 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501838 2.481117 17 C 7.160563 4.732111 4.781806 3.914735 4.692337 18 C 6.613923 4.330557 4.227250 3.662228 4.346127 19 C 10.268388 8.882166 8.852263 8.889933 9.229547 20 C 7.312346 5.297715 5.226337 4.916487 5.464771 21 C 8.287095 6.321787 6.462877 6.129973 6.764716 22 C 9.156649 7.397746 7.523703 7.324270 7.872981 23 C 9.157499 7.596263 7.556289 7.515289 7.904205 24 C 8.284945 6.770640 6.533826 6.570067 6.832353 25 C 7.320033 5.580428 5.284991 5.210182 5.524702 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552205 3.558090 2.529177 3.631826 3.688565 28 C 4.182574 4.690998 3.804189 4.784421 4.698672 29 C 4.496917 5.048156 4.346782 5.135736 5.139438 30 C 4.208235 4.366493 3.844374 4.425790 4.667762 31 C 3.559317 3.092208 2.557135 3.118707 3.626215 32 H 3.130729 4.452780 5.157874 6.593403 7.550277 33 H 1.080671 2.848673 3.522500 4.802870 5.820025 34 H 4.350562 2.660070 1.921380 2.476194 3.053749 35 H 4.867979 2.746271 2.170260 1.093125 2.158437 36 H 8.079456 5.685592 5.840671 4.953335 5.698094 37 H 8.528262 6.466961 6.754129 6.299306 7.053277 38 H 9.988677 8.252648 8.483765 8.258402 8.858908 39 H 8.540128 7.240189 6.881379 7.045737 7.166043 40 H 6.785481 5.114535 4.578930 4.582302 4.737129 41 H 3.852725 3.801179 2.722402 3.875236 3.838493 42 H 5.321144 6.093249 5.431090 6.189595 6.110976 43 H 4.874665 5.049288 4.694473 5.099544 5.381282 44 H 2.731130 1.090579 2.193338 2.813760 4.227908 45 H 3.310541 1.091154 2.181831 2.751612 4.186709 46 H 5.982825 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032364 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204963 6.706514 27 C 4.869220 7.215421 6.517948 10.423898 7.311292 28 C 6.129575 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976826 8.524916 12.813362 9.496713 30 C 5.864424 8.200841 7.933891 12.644179 9.045526 31 C 4.513503 6.829048 6.574373 11.408201 7.713345 32 H 6.750058 7.912171 7.014547 8.774483 7.084389 33 H 5.677944 7.566275 7.154222 11.183161 8.003300 34 H 2.417685 4.136966 3.113553 7.022924 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611521 2.942011 37 H 4.824541 2.747035 2.727877 4.584581 2.163028 38 H 6.862699 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026585 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239022 9.652584 6.843386 42 H 7.644922 10.048372 9.604958 13.828767 10.569447 43 H 6.509403 8.763866 8.638428 13.543822 9.826005 44 H 3.362196 5.082805 4.954854 9.800179 6.064194 45 H 2.556704 3.870144 3.483916 8.044567 4.413737 46 H 2.756317 4.798898 4.170233 8.520047 5.051939 47 H 2.703362 4.533275 4.421756 9.433931 5.597707 48 H 3.435156 5.727175 5.397663 10.191041 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969141 9.001210 8.951523 7.851805 6.651557 27 C 8.629591 9.523770 9.272715 8.061641 6.992791 28 C 10.015896 10.908205 10.631946 9.400221 8.358328 29 C 10.781479 11.774902 11.625484 10.447684 9.322460 30 C 10.267548 11.364195 11.378696 10.293598 9.075441 31 C 8.911680 10.034860 10.111947 9.078055 7.825077 32 H 7.842173 8.271957 7.994994 7.245957 6.760570 33 H 9.008476 9.964289 10.021270 9.128874 8.081757 34 H 5.033269 5.923286 5.770247 4.663013 3.473490 35 H 6.797720 8.063967 8.383911 7.524649 6.151379 36 H 2.939974 4.261398 5.278706 5.289915 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177824 8.955701 8.572884 7.310709 6.345533 42 H 11.860123 12.841132 12.662306 11.464752 10.363020 43 H 11.002506 12.152020 12.249441 11.209519 9.957832 44 H 7.009859 8.164842 8.485273 7.726503 6.497979 45 H 5.332697 6.430675 6.739303 6.041326 4.860174 46 H 6.416355 7.395328 7.257589 6.091053 4.863694 47 H 6.811931 7.961166 8.093214 7.110833 5.799072 48 H 7.819025 8.911515 8.890398 7.765941 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515602 5.422706 6.202840 6.990175 7.062993 33 H 3.023742 3.494086 3.862133 3.852089 3.419341 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061356 4.101103 36 H 7.271919 8.291043 9.587809 10.018606 9.198272 37 H 8.272842 9.075241 10.448474 11.099854 10.460986 38 H 9.976814 10.542766 11.928127 12.766027 12.311010 39 H 8.078106 8.101660 9.384540 10.524613 10.513289 40 H 5.842167 6.070924 7.414449 8.425311 8.267184 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973920 4.903732 4.955806 4.027122 45 H 3.453105 4.465717 5.684369 6.108044 5.412635 46 H 3.330245 3.685956 4.787266 5.492690 5.259210 47 H 4.009711 4.749338 5.680515 6.003724 5.435135 48 H 2.665280 3.207406 3.967526 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375223 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969348 4.922934 0.000000 35 H 2.821327 7.100269 4.720834 3.481762 0.000000 36 H 7.828069 8.716042 8.491606 5.176626 5.218848 37 H 9.081409 8.303405 9.184921 5.562257 6.814872 38 H 10.966976 9.020341 10.801488 6.945595 8.936783 39 H 9.376410 7.299056 9.407869 4.962565 8.061066 40 H 7.074988 6.415044 7.504538 2.705033 5.604120 41 H 3.371173 5.063777 4.074913 3.175279 4.530895 42 H 3.392059 7.749093 4.614308 6.934010 6.070669 43 H 2.137670 7.868353 3.948386 6.553170 4.571867 44 H 2.794454 5.162732 2.689589 3.640505 2.568625 45 H 4.095213 4.609903 3.795319 2.551381 3.053843 46 H 4.260975 7.304632 6.152215 2.619821 3.063714 47 H 4.434543 8.526433 6.747282 3.867972 2.518159 48 H 3.081184 7.766455 5.620245 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324933 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303766 4.963535 4.307103 0.000000 40 H 4.756827 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734834 9.995723 7.248842 5.381719 42 H 11.086743 12.184388 13.836705 11.499541 9.446292 43 H 9.712743 11.112634 13.068058 11.481082 9.189792 44 H 5.969002 7.012557 8.966068 8.252765 6.073894 45 H 4.769166 5.426175 7.242975 6.626397 4.572919 46 H 5.815105 6.862369 8.426551 6.310646 3.969463 47 H 5.433232 7.012671 8.901411 7.516287 5.117782 48 H 6.732365 8.112309 9.908608 8.019880 5.635968 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952279 4.506312 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524183 6.456843 6.094366 4.759447 4.398747 47 H 4.917291 6.927232 6.016206 4.914890 4.843464 48 H 3.562542 5.190035 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594119081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050144921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000020 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2584 479. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000207 -0.000003103 -0.000001999 2 9 -0.000000431 -0.000001540 -0.000000897 3 9 0.000002225 0.000002866 0.000001349 4 8 0.000000617 0.000000816 0.000000311 5 7 -0.000002025 0.000000985 0.000000864 6 7 -0.000002173 0.000001321 0.000001497 7 7 -0.000003065 0.000002413 0.000002208 8 7 0.000000401 -0.000000922 -0.000000589 9 7 -0.000000013 0.000001790 0.000001084 10 6 -0.000002706 0.000002161 0.000002078 11 6 -0.000002322 0.000001059 0.000001169 12 6 -0.000001524 -0.000000489 0.000000093 13 6 0.000000268 -0.000000061 -0.000000154 14 6 0.000000777 -0.000001345 -0.000000946 15 6 0.000002383 -0.000001033 -0.000001181 16 6 0.000000334 -0.000001638 -0.000001215 17 6 -0.000000375 -0.000002648 -0.000001690 18 6 0.000000028 -0.000001554 -0.000000960 19 6 0.000000334 0.000001013 0.000001026 20 6 -0.000000007 -0.000000808 -0.000000456 21 6 -0.000000776 -0.000001193 -0.000000810 22 6 -0.000000808 -0.000000539 -0.000000186 23 6 -0.000000182 0.000000629 0.000000273 24 6 0.000000754 0.000000978 0.000000262 25 6 0.000000657 0.000000320 0.000000069 26 6 0.000000516 0.000000310 0.000000069 27 6 0.000001287 0.000001419 0.000000576 28 6 0.000001488 0.000001750 0.000000920 29 6 0.000001224 0.000001081 0.000000391 30 6 0.000000547 -0.000000056 -0.000000184 31 6 0.000000119 -0.000000420 -0.000000233 32 1 -0.000003026 0.000003080 0.000002683 33 1 -0.000002264 0.000000766 0.000001071 34 1 0.000000526 0.000000442 0.000000260 35 1 0.000000363 -0.000001928 -0.000001369 36 1 -0.000000708 -0.000003320 -0.000001981 37 1 -0.000001360 -0.000002071 -0.000001053 38 1 -0.000001298 -0.000000927 -0.000000277 39 1 0.000001368 0.000001792 0.000000915 40 1 0.000001312 0.000000631 0.000000138 41 1 0.000001491 0.000001989 0.000000938 42 1 0.000001447 0.000001393 0.000000586 43 1 0.000000206 -0.000000641 -0.000000474 44 1 -0.000001852 -0.000000997 -0.000000301 45 1 -0.000001736 -0.000000642 -0.000000000 46 1 0.000002750 -0.000000368 -0.000000862 47 1 0.000002769 -0.000001903 -0.000001857 48 1 0.000002667 -0.000000859 -0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000054 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= -4.46D-11 DEPred=-8.80D-12 R= 5.06D+00 Trust test= 5.06D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00315 0.00354 0.00483 0.00752 Eigenvalues --- 0.00871 0.00995 0.01481 0.01570 0.01653 Eigenvalues --- 0.01809 0.01901 0.02044 0.02064 0.02124 Eigenvalues --- 0.02138 0.02154 0.02171 0.02179 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02225 0.02231 Eigenvalues --- 0.02238 0.02242 0.02279 0.02286 0.02439 Eigenvalues --- 0.02486 0.02571 0.03185 0.03397 0.04597 Eigenvalues --- 0.04811 0.04878 0.05164 0.05496 0.05547 Eigenvalues --- 0.05641 0.06038 0.06457 0.06693 0.06950 Eigenvalues --- 0.07491 0.08459 0.08477 0.09411 0.12486 Eigenvalues --- 0.15009 0.15610 0.15722 0.15907 0.15988 Eigenvalues --- 0.15997 0.16001 0.16003 0.16005 0.16014 Eigenvalues --- 0.16017 0.16055 0.16138 0.16839 0.18453 Eigenvalues --- 0.19326 0.20175 0.20872 0.22013 0.22139 Eigenvalues --- 0.22669 0.22971 0.23412 0.23641 0.23910 Eigenvalues --- 0.24343 0.24729 0.24918 0.24971 0.25007 Eigenvalues --- 0.25168 0.25509 0.25771 0.25845 0.26988 Eigenvalues --- 0.27873 0.29437 0.30188 0.30347 0.30472 Eigenvalues --- 0.31694 0.33340 0.34394 0.34466 0.34534 Eigenvalues --- 0.34646 0.34700 0.34933 0.34977 0.35303 Eigenvalues --- 0.35360 0.35388 0.35420 0.35433 0.35454 Eigenvalues --- 0.35722 0.35945 0.35967 0.36546 0.37142 Eigenvalues --- 0.40329 0.41230 0.42012 0.42247 0.42321 Eigenvalues --- 0.43062 0.43735 0.45370 0.46189 0.46448 Eigenvalues --- 0.46597 0.46954 0.47004 0.47127 0.47416 Eigenvalues --- 0.47825 0.47925 0.49097 0.49969 0.52216 Eigenvalues --- 0.52766 0.53984 0.54253 0.55845 0.59390 Eigenvalues --- 0.64236 0.67637 1.26149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-6.00741002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46123561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 -0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 -0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 -0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00001 0.00001 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 -0.00001 -0.00001 -3.05314 D13 0.09609 0.00000 0.00000 -0.00000 -0.00000 0.09609 D14 -1.55951 0.00000 0.00000 0.00001 0.00001 -1.55950 D15 2.58406 0.00000 0.00000 0.00001 0.00001 2.58407 D16 0.53483 0.00000 0.00000 0.00001 0.00001 0.53485 D17 1.47346 0.00000 0.00000 0.00002 0.00002 1.47347 D18 -0.66616 0.00000 0.00000 0.00002 0.00002 -0.66614 D19 -2.71539 0.00000 0.00000 0.00002 0.00002 -2.71537 D20 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D26 -0.00869 -0.00000 0.00000 -0.00000 -0.00000 -0.00869 D27 3.13420 -0.00000 0.00000 -0.00001 -0.00001 3.13420 D28 0.01489 -0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000176 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.899340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995845 7.981729 6.703364 2 9 0 -2.019127 10.795474 2.824706 3 9 0 2.458118 9.483337 0.049530 4 8 0 1.048860 8.394394 4.501524 5 7 0 1.084603 11.154930 5.098721 6 7 0 2.103596 10.869121 5.935397 7 7 0 2.711632 12.476458 4.463112 8 7 0 -0.528919 7.361610 6.475420 9 7 0 3.815430 4.270351 11.915542 10 6 0 3.051742 11.688504 5.515753 11 6 0 1.465365 12.105483 4.226611 12 6 0 -0.144994 10.402892 5.142851 13 6 0 -0.085086 9.167210 4.201969 14 6 0 -1.387786 8.320197 4.370312 15 6 0 -1.375306 7.097879 3.445198 16 6 0 -1.519082 7.872598 5.797874 17 6 0 -2.201532 7.295848 8.059984 18 6 0 -0.887849 7.036260 7.763463 19 6 0 3.017117 4.742016 11.213142 20 6 0 0.112479 6.452948 8.663844 21 6 0 -0.089542 6.420114 10.051926 22 6 0 0.857741 5.856875 10.892160 23 6 0 2.035652 5.320757 10.350527 24 6 0 2.253377 5.355739 8.965932 25 6 0 1.296598 5.918252 8.134720 26 6 0 0.059700 9.645613 2.766268 27 6 0 1.200303 9.326772 2.029632 28 6 0 1.345780 9.805296 0.735368 29 6 0 0.387849 10.604202 0.126935 30 6 0 -0.755476 10.928777 0.851347 31 6 0 -0.898596 10.448952 2.144233 32 1 0 4.022035 11.722474 5.992455 33 1 0 0.810973 12.491654 3.458175 34 1 0 0.855570 7.946879 5.349865 35 1 0 -2.243420 8.954066 4.123283 36 1 0 -2.739597 7.103074 8.977562 37 1 0 -0.985825 6.854477 10.483511 38 1 0 0.697939 5.836736 11.965261 39 1 0 3.166163 4.940298 8.551260 40 1 0 1.456518 5.940764 7.062114 41 1 0 1.970605 8.710545 2.476553 42 1 0 0.536258 10.961498 -0.886370 43 1 0 -1.537081 11.549958 0.426747 44 1 0 -0.973303 11.057941 4.870498 45 1 0 -0.280343 10.077079 6.175393 46 1 0 -0.495806 6.482829 3.648752 47 1 0 -2.271322 6.491201 3.599226 48 1 0 -1.345520 7.410956 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890310 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412407 3.864388 5.493186 2.824621 0.000000 6 N 5.910254 5.165140 6.057187 3.048398 1.349096 7 N 7.602409 5.281114 5.338796 4.407894 2.190356 8 N 2.553866 5.228753 7.397038 2.729889 4.346036 9 N 9.345298 12.619928 13.031491 8.923525 10.065977 10 C 7.191934 5.809729 5.924082 3.986397 2.080445 11 C 6.560644 3.977832 5.030826 3.744494 1.345030 12 C 4.052726 3.006708 5.793417 2.422943 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474543 14 C 2.853691 2.985713 5.900256 2.441304 3.831318 15 C 3.744727 3.804172 5.649435 2.945057 5.024436 16 C 1.735699 4.199164 7.173288 2.923546 4.247551 17 C 1.715163 6.299904 9.521808 4.943125 5.870288 18 C 2.541923 6.308947 8.757194 4.029345 5.287236 19 C 8.184715 11.505389 12.141617 7.890483 9.068971 20 C 3.980243 7.582665 9.428239 4.687316 5.980281 21 C 4.700863 8.666014 10.766701 6.000059 6.952075 22 C 6.075454 9.886857 11.544482 6.878645 7.853967 23 C 6.760069 10.151441 11.118277 6.680706 7.907183 24 C 6.290419 9.249847 9.827574 5.533102 7.067671 25 C 4.973106 7.935841 8.912310 4.403722 6.056817 26 C 5.254103 2.376366 3.627590 2.356927 2.961216 27 C 6.423440 3.626838 2.351045 2.646227 3.574193 28 C 7.602110 4.082693 1.345856 4.032708 4.574776 29 C 7.847048 3.620508 2.355493 4.945424 5.050487 30 C 6.924627 2.347068 3.613778 4.796095 4.634352 31 C 5.592077 1.355991 4.072803 3.683832 3.627738 32 H 7.984311 6.884011 6.540484 4.705185 3.122399 33 H 6.735172 3.359729 4.835485 4.234703 2.133798 34 H 4.082472 4.770199 5.746513 0.978423 3.226007 35 H 2.858041 2.264375 6.243401 3.360864 4.107435 36 H 2.451463 7.211833 10.601493 6.004567 6.788774 37 H 4.427233 8.675049 11.297771 6.503496 7.195592 38 H 6.777359 10.748083 12.584935 7.897603 8.693795 39 H 7.115853 9.693490 9.665399 5.728360 7.407737 40 H 4.910985 7.321471 7.920187 3.569748 5.583973 41 H 6.562220 4.515097 2.593322 2.247237 3.692666 42 H 8.885879 4.508840 2.598926 5.990175 6.013270 43 H 7.365879 2.559652 4.513849 5.766150 5.371835 44 H 4.112561 2.312554 6.123379 3.364487 2.072793 45 H 3.470332 3.842729 6.736312 2.720303 2.045498 46 H 4.222269 4.647415 5.539234 2.601402 5.140878 47 H 3.518847 4.380668 6.627279 3.931908 5.938105 48 H 4.645737 3.477143 4.927390 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418640 6.380613 0.000000 9 N 9.068421 11.139895 7.617360 0.000000 10 C 1.321541 1.358160 5.697728 9.826978 0.000000 11 C 2.203607 1.321642 5.615927 11.226387 2.086229 12 C 2.429332 3.594723 3.342534 9.958030 3.465685 13 C 3.269801 4.340616 2.936964 9.934407 4.233514 14 C 4.597418 5.838522 2.467392 10.020240 5.689195 15 C 5.703167 6.831422 3.157241 10.328861 6.705206 16 C 4.703387 6.393438 1.304071 8.880262 5.960970 17 C 5.984670 7.994710 2.304952 7.760335 7.305164 18 C 5.194361 7.310564 1.376132 6.856445 6.497380 19 C 8.138214 10.270240 6.471681 1.163244 8.984161 20 C 5.559815 7.790020 2.454844 5.389723 6.779439 21 C 6.445876 8.704064 3.724361 4.831496 7.628923 22 C 7.158509 9.412144 4.867715 3.508888 8.229659 23 C 7.091003 9.290999 5.075289 2.592341 8.059509 24 C 6.293167 8.437418 4.238790 3.509740 7.255690 25 C 5.477168 7.648078 2.858159 4.832671 6.575358 26 C 3.964576 4.233876 4.395561 11.256472 4.548119 27 C 4.295320 4.257517 5.159176 11.407782 4.599853 28 C 5.361559 4.785053 6.514161 12.717353 5.413766 29 C 6.062359 5.263814 7.187359 13.814385 6.108306 30 C 5.833131 5.240324 6.663798 13.698330 6.068672 31 C 4.854135 4.745706 5.331746 12.485016 5.339364 32 H 2.100447 2.150474 6.321517 9.521543 1.081604 33 H 3.231117 2.150031 6.100526 12.171427 3.146382 34 H 3.231085 4.974774 1.877824 8.086146 4.341710 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847947 8.886473 3.348828 7.721685 8.157812 37 H 6.807880 9.029013 4.065802 5.637417 8.021745 38 H 7.978723 10.218763 5.828274 3.489238 9.021071 39 H 6.566789 8.585642 4.881136 3.491242 7.400384 40 H 5.096753 7.144607 2.510970 5.648939 6.162182 41 H 4.079307 4.321763 4.904914 10.593074 4.390198 42 H 7.000114 5.970285 8.263761 14.812608 6.916891 43 H 6.638019 5.933145 7.425974 14.616239 6.853793 44 H 3.261437 3.969497 4.054148 10.892015 4.124918 45 H 2.523507 4.200100 2.743279 9.134701 3.759601 46 H 5.587950 6.846490 2.960305 9.582360 6.570376 47 H 6.615420 7.835779 3.473626 10.542383 7.682451 48 H 6.030448 6.810522 4.158380 11.272824 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322341 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505849 1.501838 2.481118 17 C 7.160550 4.732097 4.781801 3.914736 4.692343 18 C 6.613922 4.330549 4.227247 3.662227 4.346128 19 C 10.268408 8.882168 8.852263 8.889931 9.229541 20 C 7.312352 5.297711 5.226335 4.916486 5.464769 21 C 8.287066 6.321758 6.462860 6.129967 6.764718 22 C 9.156629 7.397723 7.523689 7.324265 7.872981 23 C 9.157515 7.596263 7.556288 7.515288 7.904199 24 C 8.284997 6.770664 6.533840 6.570069 6.832342 25 C 7.320084 5.580454 5.285008 5.210185 5.524691 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552211 3.558087 2.529177 3.631829 3.688571 28 C 4.182575 4.690994 3.804189 4.784424 4.698680 29 C 4.496912 5.048153 4.346782 5.135738 5.139444 30 C 4.208227 4.366492 3.844374 4.425791 4.667766 31 C 3.559312 3.092207 2.557135 3.118707 3.626218 32 H 3.130729 4.452781 5.157873 6.593406 7.550278 33 H 1.080671 2.848671 3.522510 4.802873 5.820034 34 H 4.350578 2.660071 1.921381 2.476194 3.053746 35 H 4.867976 2.746272 2.170260 1.093125 2.158437 36 H 8.079439 5.685576 5.840665 4.953336 5.698102 37 H 8.528200 6.466909 6.754098 6.299295 7.053282 38 H 9.988635 8.252612 8.483743 8.258395 8.858911 39 H 8.540209 7.240231 6.881405 7.045743 7.166028 40 H 6.785566 5.114586 4.578965 4.582310 4.737111 41 H 3.852736 3.801176 2.722401 3.875240 3.838500 42 H 5.321138 6.093246 5.431090 6.189598 6.110983 43 H 4.874654 5.049287 4.694473 5.099544 5.381285 44 H 2.731124 1.090579 2.193337 2.813756 4.227905 45 H 3.310539 1.091154 2.181831 2.751615 4.186711 46 H 5.982837 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942771 3.759971 2.451511 2.424577 25 C 4.148298 3.760355 2.481850 3.717580 1.402858 26 C 3.850555 6.217556 5.716515 10.204963 6.706512 27 C 4.869223 7.215420 6.517948 10.423899 7.311293 28 C 6.129577 8.516498 7.877232 11.756442 8.695976 29 C 6.577051 8.976824 8.524915 12.813363 9.496713 30 C 5.864423 8.200836 7.933888 12.644180 9.045524 31 C 4.513501 6.829042 6.574369 11.408201 7.713342 32 H 6.750066 7.912174 7.014559 8.774522 7.084410 33 H 5.677942 7.566256 7.154217 11.183178 8.003302 34 H 2.417685 4.136963 3.113551 7.022924 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824534 2.747042 2.727876 4.584583 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882356 4.631274 2.673416 3.409659 40 H 3.766229 4.026577 2.681055 4.593855 2.152745 41 H 4.889913 7.112158 6.239023 9.652586 6.843387 42 H 7.644923 10.048370 9.604957 13.828768 10.569447 43 H 6.509401 8.763860 8.638424 13.543822 9.826002 44 H 3.362188 5.082786 4.954843 9.800179 6.064186 45 H 2.556703 3.870129 3.483908 8.044567 4.413731 46 H 2.756316 4.798903 4.170232 8.520038 5.051935 47 H 2.703365 4.533287 4.421760 9.433926 5.597708 48 H 3.435156 5.727180 5.397663 10.191033 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430904 1.402046 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969124 9.001196 8.951523 7.851820 6.651573 27 C 8.629575 9.523757 9.272716 8.061658 6.992810 28 C 10.015880 10.908191 10.631947 9.400238 8.358345 29 C 10.781463 11.774888 11.625484 10.447700 9.322477 30 C 10.267530 11.364180 11.378696 10.293612 9.075456 31 C 8.911662 10.034845 10.111946 9.078069 7.825091 32 H 7.842155 8.271948 7.995029 7.246036 6.760644 33 H 9.008445 9.964266 10.021283 9.128921 8.081801 34 H 5.033253 5.923273 5.770246 4.663027 3.473508 35 H 6.797714 8.063962 8.383911 7.524652 6.151384 36 H 2.939980 4.261401 5.278702 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412730 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177809 8.955688 8.572886 7.310727 6.345553 42 H 11.860106 12.841118 12.662306 11.464767 10.363036 43 H 11.002488 12.152005 12.249440 11.209532 9.957846 44 H 7.009827 8.164816 8.485270 7.726523 6.498000 45 H 5.332665 6.430649 6.739301 6.041349 4.860201 46 H 6.416356 7.395327 7.257581 6.091038 4.863678 47 H 6.811943 7.961175 8.093210 7.110817 5.799055 48 H 7.819024 8.911513 8.890392 7.765930 6.489637 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515590 5.422686 6.202812 6.990148 7.062971 33 H 3.023755 3.494107 3.862152 3.852099 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047408 5.008484 5.061356 4.101101 36 H 7.271915 8.291042 9.587808 10.018603 9.198267 37 H 8.272812 9.075212 10.448445 11.099824 10.460955 38 H 9.976792 10.542744 11.928104 12.766004 12.310987 39 H 8.078133 8.101691 9.384570 10.524642 10.513315 40 H 5.842200 6.070961 7.414484 8.425343 8.267213 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027122 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685966 4.787277 5.492700 5.259217 47 H 4.009713 4.749345 5.680522 6.003730 5.435137 48 H 2.665282 3.207411 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375209 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969360 4.922952 0.000000 35 H 2.821325 7.100269 4.720828 3.481762 0.000000 36 H 7.828063 8.716042 8.491582 5.176622 5.218849 37 H 9.081378 8.303352 9.184857 5.562231 6.814860 38 H 10.966953 9.020307 10.801445 6.945576 8.936776 39 H 9.376435 7.299172 9.407944 4.962590 8.061073 40 H 7.075017 6.415155 7.504615 2.705075 5.604128 41 H 3.371173 5.063759 4.074937 3.175281 4.530897 42 H 3.392059 7.749062 4.614317 6.934011 6.070669 43 H 2.137670 7.868332 3.948380 6.553170 4.571865 44 H 2.794454 5.162732 2.689578 3.640505 2.568622 45 H 4.095214 4.609907 3.795314 2.551381 3.053848 46 H 4.260980 7.304636 6.152232 2.619817 3.063715 47 H 4.434543 8.526437 6.747287 3.867970 2.518158 48 H 3.081187 7.766449 5.620256 3.720712 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324951 0.000000 38 H 4.727221 2.463015 0.000000 39 H 6.303755 4.963536 4.307103 0.000000 40 H 4.756814 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734807 9.995701 7.248875 5.381760 42 H 11.086740 12.184357 13.836682 11.499570 9.446324 43 H 9.712737 11.112602 13.068035 11.481107 9.189819 44 H 5.968981 7.012502 8.966030 8.252802 6.073937 45 H 4.769150 5.426118 7.242936 6.626437 4.572971 46 H 5.815111 6.862374 8.426553 6.310626 3.969438 47 H 5.433247 7.012693 8.901427 7.516262 5.117750 48 H 6.732372 8.112311 9.908608 8.019866 5.635954 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952278 4.506312 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524195 6.456854 6.094371 4.759445 4.398747 47 H 4.917299 6.927238 6.016207 4.914886 4.843466 48 H 3.562546 5.190042 4.588582 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328335 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594984906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051010570 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000025 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 986. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2772 367. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000298 -0.000003078 -0.000001912 2 9 -0.000000475 -0.000001499 -0.000000904 3 9 0.000002251 0.000002834 0.000001344 4 8 0.000000699 0.000000779 0.000000393 5 7 -0.000002080 0.000000636 0.000000983 6 7 -0.000002356 0.000001548 0.000001439 7 7 -0.000002624 0.000002193 0.000002028 8 7 0.000000358 -0.000000903 -0.000000831 9 7 0.000000039 0.000001754 0.000001125 10 6 -0.000002782 0.000002333 0.000002120 11 6 -0.000002497 0.000001168 0.000001417 12 6 -0.000001362 -0.000000321 0.000000045 13 6 -0.000000012 -0.000000094 -0.000000126 14 6 0.000000800 -0.000001240 -0.000001035 15 6 0.000002331 -0.000001076 -0.000001236 16 6 0.000000551 -0.000001721 -0.000001089 17 6 -0.000000424 -0.000002685 -0.000001662 18 6 0.000000005 -0.000001453 -0.000000963 19 6 -0.000000072 0.000001263 0.000000696 20 6 -0.000000015 -0.000000803 -0.000000578 21 6 -0.000000745 -0.000001282 -0.000000565 22 6 -0.000000705 -0.000000630 -0.000000241 23 6 0.000000078 0.000000493 0.000000338 24 6 0.000000765 0.000000982 0.000000587 25 6 0.000000772 0.000000328 0.000000037 26 6 0.000000560 0.000000224 0.000000079 27 6 0.000001210 0.000001378 0.000000689 28 6 0.000001468 0.000001823 0.000000811 29 6 0.000001215 0.000001054 0.000000420 30 6 0.000000498 -0.000000058 -0.000000108 31 6 0.000000206 -0.000000410 -0.000000357 32 1 -0.000003037 0.000003062 0.000002669 33 1 -0.000002300 0.000000840 0.000000995 34 1 0.000000571 0.000000461 0.000000151 35 1 0.000000381 -0.000001973 -0.000001346 36 1 -0.000000781 -0.000003308 -0.000001994 37 1 -0.000001388 -0.000002123 -0.000001045 38 1 -0.000001346 -0.000000945 -0.000000329 39 1 0.000001339 0.000001867 0.000000891 40 1 0.000001338 0.000000670 0.000000133 41 1 0.000001519 0.000001965 0.000000952 42 1 0.000001451 0.000001387 0.000000583 43 1 0.000000220 -0.000000645 -0.000000465 44 1 -0.000001847 -0.000001006 -0.000000209 45 1 -0.000001715 -0.000000682 -0.000000081 46 1 0.000002773 -0.000000368 -0.000000851 47 1 0.000002792 -0.000001876 -0.000001843 48 1 0.000002667 -0.000000861 -0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001388 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 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= -5.00D-12 DEPred=-1.90D-11 R= 2.63D-01 Trust test= 2.63D-01 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00258 0.00305 0.00322 0.00441 0.00780 Eigenvalues --- 0.00866 0.00993 0.01482 0.01573 0.01654 Eigenvalues --- 0.01809 0.01901 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02193 Eigenvalues --- 0.02196 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02243 0.02278 0.02287 0.02441 Eigenvalues --- 0.02486 0.02569 0.03178 0.03407 0.04598 Eigenvalues --- 0.04809 0.04867 0.05162 0.05505 0.05551 Eigenvalues --- 0.05640 0.06037 0.06421 0.06701 0.06923 Eigenvalues --- 0.07606 0.08458 0.08481 0.09418 0.12510 Eigenvalues --- 0.15102 0.15622 0.15755 0.15913 0.15988 Eigenvalues --- 0.15998 0.16002 0.16003 0.16005 0.16015 Eigenvalues --- 0.16018 0.16054 0.16142 0.16882 0.18448 Eigenvalues --- 0.19341 0.20197 0.20794 0.22018 0.22141 Eigenvalues --- 0.22646 0.22972 0.23416 0.23639 0.23921 Eigenvalues --- 0.24357 0.24731 0.24919 0.24973 0.25012 Eigenvalues --- 0.25168 0.25523 0.25778 0.25846 0.27029 Eigenvalues --- 0.27897 0.29441 0.30188 0.30362 0.30495 Eigenvalues --- 0.31779 0.33344 0.34400 0.34468 0.34536 Eigenvalues --- 0.34649 0.34700 0.34934 0.34988 0.35305 Eigenvalues --- 0.35360 0.35388 0.35422 0.35434 0.35456 Eigenvalues --- 0.35725 0.35945 0.35972 0.36550 0.37144 Eigenvalues --- 0.40323 0.41239 0.42076 0.42232 0.42307 Eigenvalues --- 0.43076 0.43752 0.45370 0.46214 0.46481 Eigenvalues --- 0.46626 0.46959 0.47014 0.47133 0.47418 Eigenvalues --- 0.47826 0.47932 0.49148 0.49979 0.52258 Eigenvalues --- 0.52765 0.53966 0.54261 0.55876 0.59390 Eigenvalues --- 0.64352 0.67658 1.26177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.90431198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57616833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 -0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 -0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 -0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.669154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981722 6.703364 2 9 0 -2.019125 10.795487 2.824708 3 9 0 2.458100 9.483313 0.049518 4 8 0 1.048857 8.394398 4.501523 5 7 0 1.084613 11.154927 5.098722 6 7 0 2.103595 10.869118 5.935413 7 7 0 2.711664 12.476426 4.463109 8 7 0 -0.528920 7.361620 6.475423 9 7 0 3.815438 4.270369 11.915544 10 6 0 3.051754 11.688485 5.515766 11 6 0 1.465394 12.105463 4.226603 12 6 0 -0.144990 10.402899 5.142849 13 6 0 -0.085089 9.167216 4.201969 14 6 0 -1.387790 8.320206 4.370315 15 6 0 -1.375317 7.097889 3.445201 16 6 0 -1.519084 7.872606 5.797878 17 6 0 -2.201537 7.295838 8.059982 18 6 0 -0.887851 7.036260 7.763464 19 6 0 3.017123 4.742030 11.213144 20 6 0 0.112478 6.452951 8.663845 21 6 0 -0.089566 6.420068 10.051923 22 6 0 0.857720 5.856833 10.892157 23 6 0 2.035657 5.320767 10.350529 24 6 0 2.253405 5.355797 8.965939 25 6 0 1.296623 5.918305 8.134727 26 6 0 0.059695 9.645615 2.766266 27 6 0 1.200293 9.326764 2.029626 28 6 0 1.345767 9.805282 0.735360 29 6 0 0.387838 10.604192 0.126929 30 6 0 -0.755481 10.928777 0.851344 31 6 0 -0.898598 10.448957 2.144232 32 1 0 4.022044 11.722451 5.992476 33 1 0 0.811014 12.491631 3.458156 34 1 0 0.855567 7.946885 5.349864 35 1 0 -2.243423 8.954078 4.123290 36 1 0 -2.739605 7.103059 8.977557 37 1 0 -0.985870 6.854389 10.483506 38 1 0 0.697899 5.836656 11.965254 39 1 0 3.166211 4.940396 8.551269 40 1 0 1.456562 5.940853 7.062124 41 1 0 1.970592 8.710532 2.476546 42 1 0 0.536245 10.961484 -0.886379 43 1 0 -1.537084 11.549961 0.426746 44 1 0 -0.973295 11.057954 4.870497 45 1 0 -0.280342 10.077087 6.175391 46 1 0 -0.495816 6.482838 3.648750 47 1 0 -2.271333 6.491212 3.599233 48 1 0 -1.345536 7.410966 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890321 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795002 0.000000 5 N 5.412420 3.864393 5.493198 2.824615 0.000000 6 N 5.910258 5.165145 6.057218 3.048402 1.349096 7 N 7.602422 5.281125 5.338802 4.407875 2.190356 8 N 2.553866 5.228755 7.397035 2.729889 4.346029 9 N 9.345299 12.619928 13.031490 8.923525 10.065962 10 C 7.191940 5.809738 5.924110 3.986389 2.080445 11 C 6.560662 3.977841 5.030822 3.744475 1.345030 12 C 4.052741 3.006707 5.793422 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441304 3.831317 15 C 3.744719 3.804173 5.649424 2.945059 5.024435 16 C 1.735699 4.199168 7.173284 2.923546 4.247551 17 C 1.715163 6.299913 9.521806 4.943129 5.870299 18 C 2.541923 6.308952 8.757193 4.029347 5.287238 19 C 8.184716 11.505390 12.141615 7.890483 9.068957 20 C 3.980243 7.582669 9.428238 4.687318 5.980278 21 C 4.700862 8.666033 10.766716 6.000077 6.952106 22 C 6.075454 9.886873 11.544496 6.878660 7.853990 23 C 6.760071 10.151443 11.118276 6.680707 7.907172 24 C 6.290422 9.249835 9.827555 5.533086 7.067626 25 C 4.973109 7.935829 8.912290 4.403702 6.056771 26 C 5.254107 2.376366 3.627589 2.356926 2.961222 27 C 6.423440 3.626838 2.351045 2.646226 3.574201 28 C 7.602110 4.082693 1.345856 4.032708 4.574787 29 C 7.847051 3.620508 2.355493 4.945423 5.050499 30 C 6.924632 2.347068 3.613778 4.796094 4.634362 31 C 5.592083 1.355991 4.072803 3.683832 3.627745 32 H 7.984313 6.884020 6.540521 4.705180 3.122399 33 H 6.735196 3.359739 4.835461 4.234679 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.225998 35 H 2.858042 2.264379 6.243399 3.360864 4.107436 36 H 2.451462 7.211842 10.601491 6.004571 6.788787 37 H 4.427231 8.675083 11.297800 6.503527 7.195653 38 H 6.777358 10.748107 12.584959 7.897626 8.693837 39 H 7.115857 9.693467 9.665365 5.728329 7.407666 40 H 4.910991 7.321445 7.920148 3.569703 5.583892 41 H 6.562219 4.515097 2.593322 2.247236 3.692673 42 H 8.885881 4.508840 2.598926 5.990174 6.013282 43 H 7.365885 2.559652 4.513849 5.766150 5.371845 44 H 4.112583 2.312553 6.123382 3.364487 2.072794 45 H 3.470345 3.842726 6.736316 2.720303 2.045497 46 H 4.222262 4.647414 5.539218 2.601403 5.140875 47 H 3.518832 4.380671 6.627268 3.931909 5.938104 48 H 4.645729 3.477142 4.927381 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418630 6.380598 0.000000 9 N 9.068400 11.139860 7.617361 0.000000 10 C 1.321541 1.358160 5.697713 9.826944 0.000000 11 C 2.203607 1.321642 5.615917 11.226363 2.086229 12 C 2.429331 3.594723 3.342534 9.958027 3.465684 13 C 3.269806 4.340609 2.936964 9.934408 4.233514 14 C 4.597417 5.838518 2.467393 10.020242 5.689192 15 C 5.703171 6.831414 3.157244 10.328869 6.705205 16 C 4.703382 6.393434 1.304071 8.880263 5.960963 17 C 5.984671 7.994719 2.304952 7.760336 7.305166 18 C 5.194355 7.310558 1.376132 6.856446 6.497372 19 C 8.138193 10.270208 6.471682 1.163244 8.984128 20 C 5.559804 7.790007 2.454844 5.389724 6.779422 21 C 6.445902 8.704091 3.724366 4.831495 7.628947 22 C 7.158527 9.412161 4.867719 3.508887 8.229674 23 C 7.090985 9.290972 5.075291 2.592341 8.059480 24 C 6.293110 8.437348 4.238788 3.509740 7.255618 25 C 5.477110 7.648011 2.858155 4.832671 6.575288 26 C 3.964591 4.233876 4.395560 11.256472 4.548130 27 C 4.295344 4.257517 5.159174 11.407782 4.599870 28 C 5.361586 4.785060 6.514158 12.717352 5.413791 29 C 6.062383 5.263828 7.187357 13.814384 6.108331 30 C 5.833149 5.240339 6.663799 13.698329 6.068692 31 C 4.854148 4.745715 5.331747 12.485016 5.339378 32 H 2.100447 2.150474 6.321499 9.521499 1.081604 33 H 3.231117 2.150031 6.100520 12.171407 3.146382 34 H 3.231081 4.974753 1.877824 8.086146 4.341696 35 H 5.084066 6.088949 3.317827 10.925482 6.120038 36 H 6.847950 8.886487 3.348829 7.721689 8.157816 37 H 6.807937 9.029078 4.065811 5.637415 8.021804 38 H 7.978762 10.218805 5.828279 3.489238 9.021111 39 H 6.566704 8.585535 4.881132 3.491243 7.400276 40 H 5.096658 7.144500 2.510962 5.648938 6.162072 41 H 4.079331 4.321756 4.904911 10.593073 4.390213 42 H 7.000139 5.970302 8.263760 14.812608 6.916919 43 H 6.638035 5.933163 7.425975 14.616239 6.853813 44 H 3.261434 3.969502 4.054152 10.892014 4.124919 45 H 2.523501 4.200100 2.743278 9.134700 3.759598 46 H 5.587953 6.846474 2.960310 9.582370 6.570370 47 H 6.615421 7.835773 3.473627 10.542389 7.682448 48 H 6.030458 6.810518 4.158384 11.272833 6.881269 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322333 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160563 4.732111 4.781806 3.914735 4.692337 18 C 6.613923 4.330557 4.227251 3.662228 4.346127 19 C 10.268387 8.882166 8.852263 8.889933 9.229548 20 C 7.312346 5.297716 5.226337 4.916487 5.464771 21 C 8.287097 6.321789 6.462879 6.129974 6.764716 22 C 9.156651 7.397748 7.523704 7.324270 7.872981 23 C 9.157498 7.596263 7.556290 7.515290 7.904205 24 C 8.284942 6.770639 6.533825 6.570067 6.832354 25 C 7.320030 5.580426 5.284991 5.210182 5.524702 26 C 3.187386 2.502704 1.520221 2.534738 3.001853 27 C 3.552204 3.558091 2.529177 3.631825 3.688564 28 C 4.182574 4.690998 3.804189 4.784421 4.698671 29 C 4.496917 5.048157 4.346782 5.135735 5.139437 30 C 4.208235 4.366493 3.844374 4.425790 4.667761 31 C 3.559317 3.092208 2.557135 3.118707 3.626215 32 H 3.130729 4.452780 5.157875 6.593403 7.550277 33 H 1.080671 2.848673 3.522499 4.802870 5.820023 34 H 4.350560 2.660070 1.921380 2.476194 3.053749 35 H 4.867979 2.746271 2.170259 1.093125 2.158437 36 H 8.079457 5.685592 5.840671 4.953335 5.698094 37 H 8.528266 6.466964 6.754131 6.299307 7.053276 38 H 9.988679 8.252651 8.483766 8.258403 8.858908 39 H 8.540123 7.240187 6.881378 7.045737 7.166044 40 H 6.785475 5.114532 4.578929 4.582302 4.737130 41 H 3.852724 3.801180 2.722402 3.875235 3.838492 42 H 5.321145 6.093249 5.431090 6.189595 6.110975 43 H 4.874666 5.049288 4.694473 5.099544 5.381281 44 H 2.731131 1.090579 2.193338 2.813761 4.227908 45 H 3.310541 1.091154 2.181830 2.751612 4.186709 46 H 5.982823 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204963 6.706514 27 C 4.869220 7.215421 6.517949 10.423898 7.311293 28 C 6.129575 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976826 8.524916 12.813362 9.496713 30 C 5.864424 8.200841 7.933891 12.644180 9.045526 31 C 4.513504 6.829048 6.574373 11.408201 7.713345 32 H 6.750057 7.912170 7.014546 8.774481 7.084387 33 H 5.677944 7.566276 7.154223 11.183161 8.003300 34 H 2.417685 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824541 2.747034 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175030 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026586 2.681057 4.593854 2.152746 41 H 4.889909 7.112157 6.239022 9.652585 6.843386 42 H 7.644922 10.048372 9.604958 13.828767 10.569447 43 H 6.509403 8.763866 8.638428 13.543822 9.826005 44 H 3.362197 5.082805 4.954855 9.800179 6.064194 45 H 2.556704 3.870144 3.483916 8.044567 4.413737 46 H 2.756317 4.798898 4.170233 8.520048 5.051940 47 H 2.703362 4.533274 4.421756 9.433931 5.597706 48 H 3.435156 5.727175 5.397663 10.191042 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969142 9.001212 8.951524 7.851805 6.651556 27 C 8.629592 9.523771 9.272716 8.061641 6.992790 28 C 10.015897 10.908206 10.631947 9.400220 8.358327 29 C 10.781481 11.774903 11.625484 10.447683 9.322460 30 C 10.267549 11.364196 11.378697 10.293597 9.075441 31 C 8.911681 10.034861 10.111948 9.078055 7.825077 32 H 7.842174 8.271958 7.994992 7.245953 6.760566 33 H 9.008479 9.964291 10.021270 9.128871 8.081754 34 H 5.033270 5.923287 5.770247 4.663012 3.473489 35 H 6.797720 8.063967 8.383912 7.524648 6.151379 36 H 2.939974 4.261398 5.278706 5.289915 4.290121 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177825 8.955702 8.572885 7.310708 6.345532 42 H 11.860124 12.841133 12.662306 11.464751 10.363019 43 H 11.002507 12.152021 12.249441 11.209518 9.957832 44 H 7.009860 8.164843 8.485273 7.726502 6.497977 45 H 5.332699 6.430677 6.739303 6.041325 4.860173 46 H 6.416355 7.395329 7.257590 6.091054 4.863694 47 H 6.811929 7.961165 8.093213 7.110834 5.799072 48 H 7.819025 8.911515 8.890399 7.765942 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444984 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515604 5.422709 6.202843 6.990179 7.062995 33 H 3.023740 3.494084 3.862131 3.852088 3.419340 34 H 3.192816 3.612046 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291043 9.587809 10.018605 9.198272 37 H 8.272844 9.075243 10.448476 11.099856 10.460988 38 H 9.976816 10.542768 11.928128 12.766029 12.311012 39 H 8.078105 8.101659 9.384539 10.524612 10.513288 40 H 5.842165 6.070922 7.414447 8.425309 8.267183 41 H 2.147055 1.082977 2.149561 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465718 5.684369 6.108044 5.412635 46 H 3.330244 3.685954 4.787264 5.492689 5.259209 47 H 4.009711 4.749338 5.680514 6.003723 5.435135 48 H 2.665280 3.207406 3.967525 4.284909 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375224 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969347 4.922932 0.000000 35 H 2.821327 7.100269 4.720834 3.481762 0.000000 36 H 7.828069 8.716041 8.491607 5.176626 5.218848 37 H 9.081411 8.303408 9.184925 5.562259 6.814872 38 H 10.966977 9.020343 10.801491 6.945597 8.936783 39 H 9.376408 7.299050 9.407864 4.962564 8.061065 40 H 7.074987 6.415038 7.504533 2.705031 5.604120 41 H 3.371173 5.063780 4.074910 3.175279 4.530895 42 H 3.392059 7.749097 4.614307 6.934010 6.070668 43 H 2.137670 7.868355 3.948386 6.553170 4.571867 44 H 2.794454 5.162732 2.689590 3.640505 2.568626 45 H 4.095213 4.609903 3.795320 2.551381 3.053843 46 H 4.260975 7.304632 6.152213 2.619821 3.063714 47 H 4.434543 8.526433 6.747281 3.867972 2.518159 48 H 3.081184 7.766456 5.620244 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324931 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756829 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734836 9.995724 7.248841 5.381717 42 H 11.086743 12.184390 13.836707 11.499540 9.446291 43 H 9.712743 11.112636 13.068060 11.481081 9.189791 44 H 5.969002 7.012560 8.966071 8.252763 6.073891 45 H 4.769166 5.426178 7.242977 6.626395 4.572916 46 H 5.815105 6.862369 8.426551 6.310647 3.969465 47 H 5.433232 7.012670 8.901410 7.516288 5.117784 48 H 6.732365 8.112309 9.908608 8.019881 5.635969 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506313 0.000000 45 H 4.540445 7.163628 6.065945 1.773424 0.000000 46 H 3.524182 6.456842 6.094365 4.759447 4.398747 47 H 4.917290 6.927232 6.016206 4.914891 4.843463 48 H 3.562541 5.190034 4.588576 4.421628 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593896752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049922601 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000028 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2582. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2582. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1326 706. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000101 -0.000003133 -0.000002008 2 9 -0.000000411 -0.000001547 -0.000000905 3 9 0.000002222 0.000002870 0.000001347 4 8 0.000000641 0.000000809 0.000000251 5 7 -0.000002181 0.000001066 0.000000704 6 7 -0.000001999 0.000001288 0.000001711 7 7 -0.000003224 0.000002346 0.000002299 8 7 0.000000466 -0.000000906 -0.000000655 9 7 0.000000054 0.000001753 0.000001144 10 6 -0.000002658 0.000002195 0.000001928 11 6 -0.000002099 0.000001171 0.000001149 12 6 -0.000001629 -0.000000640 0.000000062 13 6 0.000000303 -0.000000051 -0.000000148 14 6 0.000000767 -0.000001392 -0.000000891 15 6 0.000002401 -0.000001003 -0.000001148 16 6 0.000000199 -0.000001560 -0.000001318 17 6 -0.000000437 -0.000002609 -0.000001734 18 6 -0.000000039 -0.000001596 -0.000000795 19 6 -0.000000021 0.000001217 0.000000708 20 6 0.000000016 -0.000000815 -0.000000427 21 6 -0.000000764 -0.000001195 -0.000000760 22 6 -0.000000565 -0.000000646 -0.000000278 23 6 -0.000000083 0.000000569 0.000000409 24 6 0.000000741 0.000000955 0.000000498 25 6 0.000000734 0.000000268 0.000000088 26 6 0.000000510 0.000000311 0.000000086 27 6 0.000001349 0.000001418 0.000000523 28 6 0.000001456 0.000001747 0.000000969 29 6 0.000001246 0.000001077 0.000000379 30 6 0.000000578 -0.000000059 -0.000000217 31 6 0.000000035 -0.000000385 -0.000000194 32 1 -0.000003068 0.000003073 0.000002671 33 1 -0.000002268 0.000000740 0.000001099 34 1 0.000000514 0.000000424 0.000000310 35 1 0.000000359 -0.000001918 -0.000001369 36 1 -0.000000676 -0.000003326 -0.000001985 37 1 -0.000001375 -0.000002051 -0.000001064 38 1 -0.000001321 -0.000000906 -0.000000324 39 1 0.000001319 0.000001811 0.000000901 40 1 0.000001297 0.000000638 0.000000094 41 1 0.000001486 0.000001990 0.000000940 42 1 0.000001440 0.000001392 0.000000597 43 1 0.000000202 -0.000000641 -0.000000473 44 1 -0.000001861 -0.000000968 -0.000000334 45 1 -0.000001734 -0.000000640 0.000000053 46 1 0.000002747 -0.000000373 -0.000000866 47 1 0.000002765 -0.000001911 -0.000001863 48 1 0.000002668 -0.000000859 -0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000069 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= -1.82D-12 DEPred=-1.67D-11 R= 1.09D-01 Trust test= 1.09D-01 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00243 0.00315 0.00361 0.00496 0.00747 Eigenvalues --- 0.00872 0.00996 0.01487 0.01574 0.01654 Eigenvalues --- 0.01809 0.01902 0.02044 0.02064 0.02124 Eigenvalues --- 0.02138 0.02154 0.02171 0.02179 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02225 0.02231 Eigenvalues --- 0.02239 0.02242 0.02283 0.02286 0.02439 Eigenvalues --- 0.02487 0.02573 0.03186 0.03410 0.04597 Eigenvalues --- 0.04812 0.04884 0.05163 0.05498 0.05547 Eigenvalues --- 0.05641 0.06038 0.06467 0.06692 0.06951 Eigenvalues --- 0.07476 0.08456 0.08475 0.09413 0.12485 Eigenvalues --- 0.15017 0.15597 0.15723 0.15908 0.15987 Eigenvalues --- 0.15998 0.16002 0.16003 0.16005 0.16015 Eigenvalues --- 0.16017 0.16054 0.16135 0.16840 0.18458 Eigenvalues --- 0.19328 0.20170 0.20885 0.22013 0.22140 Eigenvalues --- 0.22679 0.22971 0.23413 0.23642 0.23909 Eigenvalues --- 0.24348 0.24729 0.24914 0.24972 0.25009 Eigenvalues --- 0.25166 0.25507 0.25766 0.25844 0.27012 Eigenvalues --- 0.27885 0.29442 0.30188 0.30345 0.30468 Eigenvalues --- 0.31691 0.33339 0.34392 0.34466 0.34533 Eigenvalues --- 0.34646 0.34705 0.34934 0.34976 0.35304 Eigenvalues --- 0.35360 0.35388 0.35424 0.35434 0.35455 Eigenvalues --- 0.35721 0.35945 0.35969 0.36552 0.37143 Eigenvalues --- 0.40237 0.41225 0.42051 0.42227 0.42312 Eigenvalues --- 0.43044 0.43741 0.45368 0.46204 0.46434 Eigenvalues --- 0.46639 0.46954 0.47005 0.47130 0.47414 Eigenvalues --- 0.47827 0.47926 0.49072 0.49959 0.52224 Eigenvalues --- 0.52810 0.53994 0.54271 0.55843 0.59378 Eigenvalues --- 0.64208 0.67628 1.26127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-9.34172580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43280510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 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D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000211 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.856072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995844 7.981731 6.703365 2 9 0 -2.019127 10.795472 2.824705 3 9 0 2.458120 9.483339 0.049531 4 8 0 1.048861 8.394394 4.501525 5 7 0 1.084601 11.154931 5.098720 6 7 0 2.103596 10.869123 5.935395 7 7 0 2.711627 12.476463 4.463110 8 7 0 -0.528919 7.361609 6.475420 9 7 0 3.815428 4.270346 11.915541 10 6 0 3.051739 11.688510 5.515751 11 6 0 1.465360 12.105486 4.226610 12 6 0 -0.144994 10.402891 5.142851 13 6 0 -0.085085 9.167210 4.201970 14 6 0 -1.387785 8.320196 4.370312 15 6 0 -1.375304 7.097877 3.445199 16 6 0 -1.519082 7.872598 5.797874 17 6 0 -2.201531 7.295850 8.059985 18 6 0 -0.887849 7.036260 7.763464 19 6 0 3.017115 4.742012 11.213142 20 6 0 0.112479 6.452948 8.663844 21 6 0 -0.089539 6.420119 10.051927 22 6 0 0.857744 5.856879 10.892161 23 6 0 2.035651 5.320754 10.350527 24 6 0 2.253374 5.355731 8.965931 25 6 0 1.296595 5.918245 8.134720 26 6 0 0.059701 9.645613 2.766268 27 6 0 1.200305 9.326773 2.029633 28 6 0 1.345781 9.805297 0.735369 29 6 0 0.387850 10.604202 0.126936 30 6 0 -0.755475 10.928777 0.851347 31 6 0 -0.898595 10.448951 2.144233 32 1 0 4.022034 11.722481 5.992451 33 1 0 0.810967 12.491656 3.458176 34 1 0 0.855571 7.946879 5.349865 35 1 0 -2.243419 8.954064 4.123282 36 1 0 -2.739596 7.103078 8.977563 37 1 0 -0.985820 6.854487 10.483513 38 1 0 0.697944 5.836744 11.965262 39 1 0 3.166157 4.940285 8.551258 40 1 0 1.456512 5.940754 7.062113 41 1 0 1.970606 8.710546 2.476554 42 1 0 0.536259 10.961499 -0.886369 43 1 0 -1.537081 11.549957 0.426747 44 1 0 -0.973305 11.057939 4.870499 45 1 0 -0.280342 10.077079 6.175394 46 1 0 -0.495803 6.482828 3.648753 47 1 0 -2.271320 6.491199 3.599225 48 1 0 -1.345516 7.410954 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890308 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623638 4.241397 4.795004 0.000000 5 N 5.412404 3.864387 5.493185 2.824622 0.000000 6 N 5.910253 5.165139 6.057184 3.048399 1.349096 7 N 7.602406 5.281111 5.338795 4.407897 2.190356 8 N 2.553866 5.228753 7.397039 2.729889 4.346038 9 N 9.345297 12.619928 13.031491 8.923525 10.065981 10 C 7.191933 5.809727 5.924079 3.986399 2.080445 11 C 6.560641 3.977829 5.030827 3.744496 1.345030 12 C 4.052723 3.006708 5.793417 2.422943 1.442018 13 C 4.016821 2.878995 4.879608 1.404568 2.474544 14 C 2.853691 2.985713 5.900257 2.441304 3.831318 15 C 3.744729 3.804172 5.649436 2.945056 5.024436 16 C 1.735699 4.199163 7.173288 2.923546 4.247552 17 C 1.715163 6.299903 9.521808 4.943125 5.870287 18 C 2.541922 6.308946 8.757194 4.029344 5.287237 19 C 8.184714 11.505389 12.141616 7.890482 9.068975 20 C 3.980242 7.582665 9.428239 4.687316 5.980283 21 C 4.700863 8.666012 10.766699 6.000057 6.952073 22 C 6.075454 9.886856 11.544480 6.878643 7.853966 23 C 6.760069 10.151441 11.118278 6.680706 7.907186 24 C 6.290419 9.249849 9.827576 5.533104 7.067678 25 C 4.973106 7.935843 8.912312 4.403724 6.056824 26 C 5.254102 2.376366 3.627589 2.356927 2.961215 27 C 6.423439 3.626838 2.351045 2.646227 3.574192 28 C 7.602110 4.082693 1.345856 4.032709 4.574774 29 C 7.847048 3.620509 2.355493 4.945424 5.050485 30 C 6.924626 2.347068 3.613778 4.796095 4.634351 31 C 5.592075 1.355991 4.072803 3.683832 3.627736 32 H 7.984311 6.884009 6.540480 4.705186 3.122399 33 H 6.735168 3.359726 4.835488 4.234705 2.133798 34 H 4.082471 4.770199 5.746513 0.978423 3.226009 35 H 2.858041 2.264374 6.243401 3.360864 4.107435 36 H 2.451464 7.211831 10.601492 6.004566 6.788772 37 H 4.427233 8.675046 11.297767 6.503493 7.195586 38 H 6.777360 10.748081 12.584932 7.897600 8.693792 39 H 7.115853 9.693492 9.665403 5.728363 7.407748 40 H 4.910984 7.321474 7.920191 3.569753 5.583984 41 H 6.562220 4.515097 2.593322 2.247237 3.692666 42 H 8.885878 4.508840 2.598926 5.990175 6.013268 43 H 7.365877 2.559652 4.513849 5.766150 5.371833 44 H 4.112556 2.312554 6.123379 3.364487 2.072793 45 H 3.470330 3.842730 6.736311 2.720302 2.045498 46 H 4.222270 4.647415 5.539235 2.601401 5.140878 47 H 3.518850 4.380668 6.627279 3.931908 5.938105 48 H 4.645739 3.477144 4.927391 3.335225 5.216806 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418644 6.380616 0.000000 9 N 9.068427 11.139904 7.617360 0.000000 10 C 1.321541 1.358160 5.697732 9.826987 0.000000 11 C 2.203607 1.321642 5.615929 11.226392 2.086229 12 C 2.429332 3.594723 3.342535 9.958031 3.465685 13 C 3.269801 4.340616 2.936964 9.934407 4.233514 14 C 4.597418 5.838523 2.467392 10.020239 5.689195 15 C 5.703167 6.831422 3.157240 10.328859 6.705207 16 C 4.703389 6.393439 1.304071 8.880262 5.960971 17 C 5.984670 7.994709 2.304952 7.760334 7.305165 18 C 5.194364 7.310565 1.376132 6.856445 6.497384 19 C 8.138220 10.270248 6.471681 1.163244 8.984169 20 C 5.559819 7.790024 2.454844 5.389723 6.779444 21 C 6.445876 8.704063 3.724361 4.831495 7.628923 22 C 7.158510 9.412145 4.867714 3.508887 8.229661 23 C 7.091009 9.291006 5.075289 2.592341 8.059516 24 C 6.293177 8.437430 4.238790 3.509739 7.255702 25 C 5.477178 7.648088 2.858159 4.832670 6.575369 26 C 3.964574 4.233875 4.395561 11.256472 4.548118 27 C 4.295318 4.257517 5.159177 11.407782 4.599851 28 C 5.361556 4.785051 6.514161 12.717353 5.413763 29 C 6.062356 5.263811 7.187359 13.814385 6.108302 30 C 5.833129 5.240321 6.663798 13.698330 6.068669 31 C 4.854133 4.745703 5.331746 12.485016 5.339362 32 H 2.100447 2.150474 6.321521 9.521554 1.081604 33 H 3.231117 2.150031 6.100528 12.171431 3.146382 34 H 3.231087 4.974778 1.877824 8.086145 4.341714 35 H 5.084068 6.088946 3.317827 10.925481 6.120038 36 H 6.847948 8.886472 3.348828 7.721685 8.157812 37 H 6.807875 9.029008 4.065801 5.637417 8.021740 38 H 7.978722 10.218761 5.828274 3.489238 9.021071 39 H 6.566803 8.585659 4.881137 3.491242 7.400401 40 H 5.096767 7.144622 2.510971 5.648939 6.162198 41 H 4.079305 4.321765 4.904914 10.593074 4.390197 42 H 7.000110 5.970282 8.263761 14.812608 6.916887 43 H 6.638016 5.933141 7.425974 14.616239 6.853789 44 H 3.261437 3.969496 4.054147 10.892015 4.124918 45 H 2.523508 4.200100 2.743280 9.134701 3.759601 46 H 5.587950 6.846491 2.960303 9.582357 6.570377 47 H 6.615421 7.835780 3.473625 10.542381 7.682452 48 H 6.030448 6.810522 4.158379 11.272821 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322342 1.554270 0.000000 14 C 4.742310 2.545382 1.562945 0.000000 15 C 5.810002 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505848 1.501838 2.481118 17 C 7.160548 4.732095 4.781800 3.914736 4.692344 18 C 6.613923 4.330549 4.227247 3.662227 4.346127 19 C 10.268413 8.882169 8.852262 8.889931 9.229539 20 C 7.312354 5.297711 5.226335 4.916486 5.464768 21 C 8.287064 6.321755 6.462858 6.129967 6.764718 22 C 9.156629 7.397721 7.523687 7.324264 7.872980 23 C 9.157520 7.596264 7.556288 7.515287 7.904197 24 C 8.285006 6.770667 6.533842 6.570069 6.832339 25 C 7.320092 5.580458 5.285010 5.210185 5.524688 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552212 3.558087 2.529177 3.631829 3.688572 28 C 4.182575 4.690994 3.804189 4.784424 4.698681 29 C 4.496911 5.048153 4.346782 5.135738 5.139445 30 C 4.208225 4.366492 3.844374 4.425791 4.667767 31 C 3.559310 3.092207 2.557135 3.118706 3.626218 32 H 3.130729 4.452781 5.157873 6.593407 7.550279 33 H 1.080671 2.848671 3.522511 4.802872 5.820034 34 H 4.350581 2.660072 1.921381 2.476194 3.053745 35 H 4.867975 2.746272 2.170260 1.093125 2.158437 36 H 8.079436 5.685573 5.840664 4.953336 5.698103 37 H 8.528194 6.466903 6.754094 6.299294 7.053283 38 H 9.988633 8.252608 8.483740 8.258394 8.858911 39 H 8.540222 7.240237 6.881408 7.045743 7.166025 40 H 6.785578 5.114593 4.578969 4.582310 4.737107 41 H 3.852738 3.801176 2.722401 3.875240 3.838501 42 H 5.321136 6.093246 5.431090 6.189598 6.110984 43 H 4.874651 5.049287 4.694473 5.099543 5.381285 44 H 2.731123 1.090579 2.193336 2.813756 4.227904 45 H 3.310539 1.091154 2.181831 2.751616 4.186711 46 H 5.982839 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769086 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610503 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717017 3.032367 2.500799 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942770 3.759971 2.451511 2.424577 25 C 4.148298 3.760354 2.481850 3.717579 1.402858 26 C 3.850555 6.217555 5.716514 10.204963 6.706512 27 C 4.869223 7.215419 6.517948 10.423899 7.311293 28 C 6.129578 8.516498 7.877232 11.756442 8.695976 29 C 6.577050 8.976823 8.524915 12.813363 9.496713 30 C 5.864423 8.200835 7.933887 12.644180 9.045524 31 C 4.513501 6.829041 6.574369 11.408201 7.713342 32 H 6.750068 7.912175 7.014563 8.774533 7.084416 33 H 5.677941 7.566253 7.154217 11.183182 8.003304 34 H 2.417685 4.136962 3.113550 7.022924 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611517 2.942009 37 H 4.824534 2.747043 2.727876 4.584582 2.163027 38 H 6.862695 5.078104 4.648515 2.672579 3.409082 39 H 6.175034 5.882356 4.631273 2.673415 3.409659 40 H 3.766229 4.026576 2.681055 4.593855 2.152745 41 H 4.889913 7.112158 6.239024 9.652585 6.843387 42 H 7.644923 10.048369 9.604957 13.828768 10.569447 43 H 6.509401 8.763859 8.638424 13.543822 9.826002 44 H 3.362186 5.082782 4.954841 9.800179 6.064185 45 H 2.556703 3.870127 3.483907 8.044568 4.413731 46 H 2.756316 4.798904 4.170231 8.520035 5.051934 47 H 2.703365 4.533289 4.421761 9.433924 5.597707 48 H 3.435156 5.727181 5.397663 10.191031 6.503882 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969123 9.001195 8.951523 7.851822 6.651575 27 C 8.629574 9.523755 9.272716 8.061660 6.992812 28 C 10.015879 10.908189 10.631947 9.400240 8.358348 29 C 10.781461 11.774886 11.625484 10.447701 9.322479 30 C 10.267529 11.364179 11.378696 10.293614 9.075458 31 C 8.911660 10.034844 10.111946 9.078070 7.825093 32 H 7.842157 8.271951 7.995039 7.246051 6.760657 33 H 9.008442 9.964265 10.021287 9.128928 8.081808 34 H 5.033251 5.923271 5.770246 4.663028 3.473510 35 H 6.797714 8.063962 8.383911 7.524653 6.151384 36 H 2.939981 4.261402 5.278701 5.289905 4.290110 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177808 8.955686 8.572886 7.310729 6.345555 42 H 11.860105 12.841116 12.662306 11.464769 10.363038 43 H 11.002486 12.152004 12.249440 11.209533 9.957848 44 H 7.009823 8.164813 8.485270 7.726526 6.498002 45 H 5.332661 6.430647 6.739302 6.041353 4.860204 46 H 6.416355 7.395326 7.257578 6.091034 4.863675 47 H 6.811944 7.961175 8.093208 7.110814 5.799052 48 H 7.819024 8.911512 8.890390 7.765928 6.489635 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515589 5.422684 6.202808 6.990143 7.062967 33 H 3.023756 3.494110 3.862154 3.852099 3.419341 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761175 4.047408 5.008484 5.061355 4.101101 36 H 7.271914 8.291042 9.587807 10.018602 9.198266 37 H 8.272809 9.075209 10.448442 11.099820 10.460952 38 H 9.976790 10.542742 11.928101 12.766001 12.310984 39 H 8.078136 8.101694 9.384574 10.524645 10.513318 40 H 5.842204 6.070966 7.414488 8.425347 8.267217 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903731 4.955806 4.027123 45 H 3.453104 4.465714 5.684365 6.108042 5.412635 46 H 3.330251 3.685967 4.787279 5.492701 5.259218 47 H 4.009714 4.749345 5.680522 6.003730 5.435137 48 H 2.665282 3.207411 3.967533 4.284918 3.887970 31 32 33 34 35 31 C 0.000000 32 H 6.375206 0.000000 33 H 2.970134 4.162347 0.000000 34 H 4.428718 4.969364 4.922954 0.000000 35 H 2.821325 7.100269 4.720826 3.481762 0.000000 36 H 7.828062 8.716043 8.491578 5.176622 5.218849 37 H 9.081375 8.303349 9.184850 5.562228 6.814860 38 H 10.966951 9.020308 10.801442 6.945574 8.936775 39 H 9.376438 7.299192 9.407955 4.962593 8.061074 40 H 7.075020 6.415173 7.504626 2.705081 5.604129 41 H 3.371173 5.063757 4.074941 3.175281 4.530897 42 H 3.392059 7.749057 4.614317 6.934011 6.070668 43 H 2.137670 7.868327 3.948378 6.553170 4.571864 44 H 2.794454 5.162732 2.689577 3.640505 2.568621 45 H 4.095214 4.609908 3.795314 2.551381 3.053850 46 H 4.260980 7.304637 6.152234 2.619816 3.063715 47 H 4.434543 8.526438 6.747286 3.867969 2.518158 48 H 3.081188 7.766449 5.620256 3.720711 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324954 0.000000 38 H 4.727222 2.463015 0.000000 39 H 6.303754 4.963536 4.307103 0.000000 40 H 4.756813 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734804 9.995699 7.248879 5.381765 42 H 11.086740 12.184354 13.836679 11.499573 9.446328 43 H 9.712735 11.112599 13.068032 11.481110 9.189822 44 H 5.968977 7.012495 8.966026 8.252807 6.073942 45 H 4.769147 5.426112 7.242932 6.626442 4.572977 46 H 5.815112 6.862374 8.426552 6.310621 3.969433 47 H 5.433249 7.012696 8.901428 7.516257 5.117745 48 H 6.732374 8.112311 9.908607 8.019863 5.635950 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952278 4.506313 0.000000 45 H 4.540440 7.163625 6.065946 1.773425 0.000000 46 H 3.524195 6.456855 6.094372 4.759445 4.398747 47 H 4.917299 6.927239 6.016208 4.914885 4.843467 48 H 3.562546 5.190043 4.588582 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328335 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594910279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050935917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 40. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1294 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 40. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2772 367. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000344 -0.000003067 -0.000001898 2 9 -0.000000459 -0.000001501 -0.000000919 3 9 0.000002280 0.000002825 0.000001324 4 8 0.000000705 0.000000785 0.000000390 5 7 -0.000002074 0.000000663 0.000001033 6 7 -0.000002379 0.000001582 0.000001391 7 7 -0.000002554 0.000002262 0.000002031 8 7 0.000000324 -0.000000889 -0.000000839 9 7 0.000000019 0.000001768 0.000001107 10 6 -0.000002798 0.000002267 0.000002148 11 6 -0.000002569 0.000001060 0.000001421 12 6 -0.000001332 -0.000000326 0.000000035 13 6 -0.000000036 -0.000000049 -0.000000143 14 6 0.000000808 -0.000001241 -0.000001037 15 6 0.000002331 -0.000001067 -0.000001229 16 6 0.000000631 -0.000001771 -0.000001028 17 6 -0.000000433 -0.000002682 -0.000001681 18 6 0.000000035 -0.000001446 -0.000001014 19 6 -0.000000001 0.000001219 0.000000760 20 6 -0.000000020 -0.000000794 -0.000000597 21 6 -0.000000772 -0.000001278 -0.000000556 22 6 -0.000000722 -0.000000623 -0.000000236 23 6 0.000000082 0.000000491 0.000000347 24 6 0.000000759 0.000000991 0.000000555 25 6 0.000000781 0.000000334 0.000000007 26 6 0.000000554 0.000000213 0.000000078 27 6 0.000001205 0.000001375 0.000000703 28 6 0.000001430 0.000001834 0.000000837 29 6 0.000001221 0.000001056 0.000000406 30 6 0.000000501 -0.000000064 -0.000000095 31 6 0.000000204 -0.000000411 -0.000000345 32 1 -0.000003019 0.000003071 0.000002672 33 1 -0.000002309 0.000000861 0.000000975 34 1 0.000000564 0.000000455 0.000000156 35 1 0.000000380 -0.000001971 -0.000001346 36 1 -0.000000788 -0.000003307 -0.000001985 37 1 -0.000001391 -0.000002129 -0.000001046 38 1 -0.000001355 -0.000000946 -0.000000320 39 1 0.000001345 0.000001871 0.000000884 40 1 0.000001334 0.000000673 0.000000149 41 1 0.000001520 0.000001964 0.000000949 42 1 0.000001449 0.000001388 0.000000583 43 1 0.000000220 -0.000000644 -0.000000467 44 1 -0.000001846 -0.000001007 -0.000000207 45 1 -0.000001705 -0.000000679 -0.000000100 46 1 0.000002770 -0.000000368 -0.000000851 47 1 0.000002788 -0.000001883 -0.000001845 48 1 0.000002666 -0.000000865 -0.000001157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001389 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 0.000000049 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= 2.27D-11 DEPred=-2.86D-11 R=-7.96D-01 Trust test=-7.96D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00258 0.00301 0.00323 0.00439 0.00782 Eigenvalues --- 0.00866 0.00993 0.01489 0.01578 0.01654 Eigenvalues --- 0.01809 0.01902 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02243 0.02281 0.02288 0.02442 Eigenvalues --- 0.02486 0.02570 0.03179 0.03420 0.04598 Eigenvalues --- 0.04810 0.04870 0.05162 0.05509 0.05553 Eigenvalues --- 0.05640 0.06037 0.06419 0.06702 0.06925 Eigenvalues --- 0.07617 0.08457 0.08481 0.09419 0.12516 Eigenvalues --- 0.15123 0.15619 0.15760 0.15914 0.15987 Eigenvalues --- 0.15998 0.16002 0.16003 0.16005 0.16015 Eigenvalues --- 0.16019 0.16053 0.16144 0.16899 0.18456 Eigenvalues --- 0.19347 0.20200 0.20783 0.22018 0.22137 Eigenvalues --- 0.22644 0.22975 0.23418 0.23641 0.23919 Eigenvalues --- 0.24365 0.24732 0.24922 0.24974 0.25018 Eigenvalues --- 0.25166 0.25519 0.25780 0.25845 0.27055 Eigenvalues --- 0.27921 0.29447 0.30189 0.30363 0.30505 Eigenvalues --- 0.31777 0.33347 0.34401 0.34470 0.34536 Eigenvalues --- 0.34650 0.34704 0.34935 0.34990 0.35307 Eigenvalues --- 0.35360 0.35388 0.35423 0.35435 0.35456 Eigenvalues --- 0.35725 0.35945 0.35977 0.36555 0.37144 Eigenvalues --- 0.40226 0.41214 0.42062 0.42267 0.42309 Eigenvalues --- 0.43062 0.43754 0.45369 0.46228 0.46496 Eigenvalues --- 0.46643 0.46960 0.47023 0.47127 0.47418 Eigenvalues --- 0.47825 0.47938 0.49165 0.49978 0.52282 Eigenvalues --- 0.52823 0.53962 0.54286 0.55885 0.59387 Eigenvalues --- 0.64356 0.67658 1.26155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-5.63019956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58499139D-03 Quartic linear search produced a step of -0.75390. Iteration 1 RMS(Cart)= 0.00002688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 -0.00000 0.00000 3.28000 R2 3.24119 -0.00000 -0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 0.00000 2.65425 R6 1.84895 -0.00000 -0.00000 0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 -0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 -0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 -0.00000 0.00000 2.49754 R13 2.46434 -0.00000 -0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 -0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 -0.00000 0.00000 2.93714 R19 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 -0.00000 0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 -0.00000 0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 -0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 0.00000 0.00000 -0.00000 0.00000 2.06425 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06568 0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 -0.00000 0.00000 2.77191 R32 2.70060 -0.00000 -0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 -0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 -0.00000 0.00000 2.65102 R35 2.61887 0.00000 -0.00000 0.00000 -0.00000 2.61887 R36 2.05125 0.00000 -0.00000 0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 -0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 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 2.63565 -0.00000 -0.00000 0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 -0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R47 2.62262 -0.00000 -0.00000 0.00000 -0.00000 2.62262 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 2.62003 -0.00000 -0.00000 0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 -0.00000 0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 -0.00000 0.00000 -0.00000 1.56426 A2 1.85156 0.00000 -0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 -0.00000 -0.00000 0.00000 -0.00000 1.91561 A4 2.11132 -0.00000 -0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 -0.00000 0.00000 1.78608 A7 1.78440 -0.00000 -0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 0.00000 -0.00000 0.00000 -0.00000 2.01104 A10 2.12133 0.00000 -0.00000 0.00000 -0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 0.00000 2.15079 A12 1.92761 0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 -0.00000 0.00000 2.14382 A14 2.21173 -0.00000 -0.00000 0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 -0.00000 0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 -0.00000 0.00000 1.90365 A17 1.86549 -0.00000 -0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 -0.00000 0.00000 1.93438 A19 1.91795 0.00000 -0.00000 0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 -0.00000 0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 -0.00000 0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 -0.00000 -0.00000 0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 0.00000 0.00000 -0.00000 0.00000 1.90200 A26 1.93012 -0.00000 -0.00000 0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 -0.00000 0.00000 1.91427 A29 1.89001 0.00000 -0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 -0.00000 0.00000 -0.00000 1.91421 A31 1.90959 0.00000 -0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 -0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 -0.00000 0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 -0.00000 0.00000 -0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 -0.00000 0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 0.00000 1.89260 A39 1.98188 0.00000 -0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 -0.00000 -0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 -0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 -0.00000 0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 -0.00000 0.00000 2.24785 A45 1.99044 0.00000 -0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 0.00000 2.08367 A47 2.20901 0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08941 A50 2.07802 -0.00000 -0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 -0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 -0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 -0.00000 0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 -0.00000 0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 -0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 -0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 -0.00000 0.00000 2.08232 A65 2.09376 -0.00000 -0.00000 0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 -0.00000 0.00000 2.09988 A67 2.13682 0.00000 -0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 -0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 -0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 -0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 -0.00000 -0.00000 0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 -0.00000 0.00000 2.07690 A74 2.13541 0.00000 -0.00000 0.00000 0.00000 2.13541 A75 2.06354 -0.00000 0.00000 -0.00000 0.00000 2.06354 A76 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A77 2.11975 0.00000 -0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 -0.00000 0.00000 -0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 0.00000 2.08143 A81 2.08344 0.00000 -0.00000 0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 0.00000 -0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 -0.00000 -0.00000 0.00000 0.00000 0.00061 D2 3.14090 -0.00000 -0.00001 0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 0.00000 -0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 -0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 -0.00000 -0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 0.00000 0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 -0.00000 -0.00000 0.00000 0.00000 0.00877 D9 3.06077 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.045003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981728 6.703364 2 9 0 -2.019128 10.795481 2.824706 3 9 0 2.458106 9.483324 0.049521 4 8 0 1.048857 8.394395 4.501521 5 7 0 1.084609 11.154924 5.098725 6 7 0 2.103590 10.869115 5.935417 7 7 0 2.711659 12.476428 4.463118 8 7 0 -0.528920 7.361615 6.475421 9 7 0 3.815438 4.270367 11.915542 10 6 0 3.051748 11.688485 5.515773 11 6 0 1.465390 12.105462 4.226607 12 6 0 -0.144993 10.402895 5.142848 13 6 0 -0.085089 9.167212 4.201967 14 6 0 -1.387790 8.320202 4.370313 15 6 0 -1.375316 7.097884 3.445198 16 6 0 -1.519084 7.872602 5.797875 17 6 0 -2.201534 7.295847 8.059983 18 6 0 -0.887850 7.036262 7.763464 19 6 0 3.017123 4.742029 11.213142 20 6 0 0.112479 6.452952 8.663844 21 6 0 -0.089558 6.420083 10.051923 22 6 0 0.857728 5.856847 10.892157 23 6 0 2.035657 5.320767 10.350527 24 6 0 2.253399 5.355783 8.965936 25 6 0 1.296617 5.918293 8.134724 26 6 0 0.059696 9.645613 2.766265 27 6 0 1.200296 9.326767 2.029627 28 6 0 1.345770 9.805288 0.735362 29 6 0 0.387841 10.604197 0.126930 30 6 0 -0.755480 10.928778 0.851344 31 6 0 -0.898599 10.448955 2.144231 32 1 0 4.022037 11.722451 5.992486 33 1 0 0.811011 12.491630 3.458160 34 1 0 0.855567 7.946883 5.349863 35 1 0 -2.243423 8.954073 4.123287 36 1 0 -2.739599 7.103073 8.977561 37 1 0 -0.985856 6.854415 10.483507 38 1 0 0.697912 5.836681 11.965255 39 1 0 3.166198 4.940371 8.551265 40 1 0 1.456550 5.940830 7.062120 41 1 0 1.970596 8.710537 2.476546 42 1 0 0.536249 10.961492 -0.886376 43 1 0 -1.537085 11.549961 0.426745 44 1 0 -0.973298 11.057950 4.870493 45 1 0 -0.280348 10.077083 6.175390 46 1 0 -0.495814 6.482834 3.648746 47 1 0 -2.271332 6.491207 3.599230 48 1 0 -1.345536 7.410962 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890315 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412409 3.864395 5.493196 2.824615 0.000000 6 N 5.910246 5.165147 6.057216 3.048402 1.349096 7 N 7.602412 5.281128 5.338801 4.407877 2.190356 8 N 2.553866 5.228754 7.397037 2.729889 4.346028 9 N 9.345299 12.619927 13.031490 8.923524 10.065960 10 C 7.191929 5.809741 5.924108 3.986390 2.080445 11 C 6.560652 3.977844 5.030819 3.744475 1.345030 12 C 4.052732 3.006707 5.793420 2.422942 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900255 2.441304 3.831317 15 C 3.744723 3.804172 5.649431 2.945059 5.024436 16 C 1.735699 4.199166 7.173286 2.923546 4.247548 17 C 1.715163 6.299908 9.521807 4.943126 5.870286 18 C 2.541923 6.308949 8.757194 4.029346 5.287230 19 C 8.184715 11.505389 12.141615 7.890482 9.068955 20 C 3.980243 7.582667 9.428238 4.687316 5.980272 21 C 4.700862 8.666027 10.766712 6.000072 6.952091 22 C 6.075454 9.886868 11.544492 6.878655 7.853976 23 C 6.760071 10.151441 11.118277 6.680706 7.907168 24 C 6.290422 9.249837 9.827561 5.533089 7.067632 25 C 4.973109 7.935831 8.912295 4.403706 6.056777 26 C 5.254105 2.376366 3.627589 2.356927 2.961222 27 C 6.423440 3.626838 2.351045 2.646227 3.574200 28 C 7.602110 4.082693 1.345856 4.032708 4.574785 29 C 7.847049 3.620509 2.355493 4.945424 5.050498 30 C 6.924629 2.347068 3.613778 4.796095 4.634362 31 C 5.592080 1.355991 4.072803 3.683832 3.627746 32 H 7.984301 6.884023 6.540520 4.705181 3.122399 33 H 6.735187 3.359743 4.835457 4.234679 2.133798 34 H 4.082472 4.770199 5.746512 0.978423 3.225998 35 H 2.858041 2.264377 6.243401 3.360864 4.107435 36 H 2.451462 7.211836 10.601492 6.004568 6.788773 37 H 4.427232 8.675073 11.297792 6.503519 7.195630 38 H 6.777358 10.748099 12.584952 7.897619 8.693819 39 H 7.115856 9.693472 9.665375 5.728337 7.407680 40 H 4.910989 7.321451 7.920159 3.569714 5.583909 41 H 6.562219 4.515097 2.593321 2.247237 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013281 43 H 7.365882 2.559652 4.513849 5.766150 5.371845 44 H 4.112574 2.312552 6.123377 3.364487 2.072794 45 H 3.470332 3.842724 6.736316 2.720305 2.045497 46 H 4.222267 4.647413 5.539224 2.601403 5.140875 47 H 3.518839 4.380670 6.627276 3.931909 5.938104 48 H 4.645732 3.477141 4.927389 3.335231 5.216811 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418627 6.380597 0.000000 9 N 9.068396 11.139856 7.617361 0.000000 10 C 1.321541 1.358160 5.697710 9.826939 0.000000 11 C 2.203607 1.321642 5.615916 11.226360 2.086229 12 C 2.429331 3.594723 3.342534 9.958027 3.465685 13 C 3.269806 4.340611 2.936964 9.934407 4.233515 14 C 4.597417 5.838519 2.467392 10.020241 5.689192 15 C 5.703171 6.831417 3.157244 10.328868 6.705206 16 C 4.703379 6.393432 1.304071 8.880263 5.960960 17 C 5.984657 7.994706 2.304952 7.760336 7.305152 18 C 5.194346 7.310551 1.376132 6.856446 6.497363 19 C 8.138189 10.270203 6.471682 1.163244 8.984123 20 C 5.559796 7.790000 2.454844 5.389724 6.779414 21 C 6.445883 8.704072 3.724365 4.831495 7.628926 22 C 7.158511 9.412144 4.867718 3.508887 8.229655 23 C 7.090979 9.290966 5.075290 2.592341 8.059474 24 C 6.293117 8.437355 4.238788 3.509740 7.255625 25 C 5.477116 7.648017 2.858155 4.832670 6.575295 26 C 3.964591 4.233879 4.395561 11.256471 4.548132 27 C 4.295343 4.257518 5.159175 11.407781 4.599870 28 C 5.361585 4.785060 6.514160 12.717352 5.413790 29 C 6.062383 5.263829 7.187358 13.814384 6.108331 30 C 5.833150 5.240342 6.663799 13.698329 6.068694 31 C 4.854149 4.745718 5.331747 12.485015 5.339380 32 H 2.100447 2.150474 6.321497 9.521494 1.081604 33 H 3.231117 2.150031 6.100519 12.171404 3.146382 34 H 3.231080 4.974753 1.877824 8.086145 4.341696 35 H 5.084065 6.088949 3.317827 10.925481 6.120038 36 H 6.847933 8.886470 3.348829 7.721688 8.157798 37 H 6.807909 9.029050 4.065809 5.637416 8.021774 38 H 7.978739 10.218781 5.828278 3.489238 9.021085 39 H 6.566720 8.585553 4.881132 3.491242 7.400294 40 H 5.096677 7.144519 2.510963 5.648938 6.162092 41 H 4.079330 4.321756 4.904912 10.593073 4.390212 42 H 7.000139 5.970303 8.263761 14.812607 6.916919 43 H 6.638036 5.933166 7.425975 14.616238 6.853815 44 H 3.261435 3.969501 4.054153 10.892015 4.124919 45 H 2.523502 4.200100 2.743277 9.134701 3.759598 46 H 5.587953 6.846477 2.960311 9.582370 6.570372 47 H 6.615420 7.835775 3.473626 10.542387 7.682449 48 H 6.030459 6.810522 4.158384 11.272833 6.881272 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742308 2.545381 1.562945 0.000000 15 C 5.809995 3.913924 2.553332 1.532988 0.000000 16 C 5.412307 2.952891 2.505849 1.501838 2.481118 17 C 7.160552 4.732101 4.781802 3.914735 4.692342 18 C 6.613916 4.330552 4.227249 3.662228 4.346129 19 C 10.268383 8.882165 8.852262 8.889932 9.229547 20 C 7.312339 5.297712 5.226336 4.916487 5.464773 21 C 8.287081 6.321779 6.462873 6.129972 6.764718 22 C 9.156637 7.397739 7.523699 7.324269 7.872982 23 C 9.157494 7.596261 7.556289 7.515289 7.904205 24 C 8.284948 6.770644 6.533828 6.570067 6.832352 25 C 7.320036 5.580432 5.284994 5.210182 5.524701 26 C 3.187386 2.502703 1.520221 2.534738 3.001855 27 C 3.552202 3.558089 2.529177 3.631827 3.688568 28 C 4.182571 4.690996 3.804189 4.784423 4.698676 29 C 4.496916 5.048155 4.346782 5.135737 5.139441 30 C 4.208236 4.366492 3.844374 4.425791 4.667764 31 C 3.559319 3.092207 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157876 6.593404 7.550279 33 H 1.080671 2.848672 3.522499 4.802870 5.820025 34 H 4.350560 2.660070 1.921381 2.476194 3.053750 35 H 4.867979 2.746270 2.170259 1.093125 2.158437 36 H 8.079442 5.685581 5.840667 4.953335 5.698099 37 H 8.528242 6.466947 6.754122 6.299304 7.053280 38 H 9.988659 8.252638 8.483759 8.258401 8.858910 39 H 8.540137 7.240198 6.881384 7.045738 7.166041 40 H 6.785492 5.114545 4.578937 4.582304 4.737126 41 H 3.852721 3.801178 2.722402 3.875238 3.838497 42 H 5.321143 6.093247 5.431090 6.189597 6.110980 43 H 4.874667 5.049287 4.694473 5.099544 5.381283 44 H 2.731130 1.090579 2.193337 2.813760 4.227908 45 H 3.310541 1.091154 2.181831 2.751610 4.186708 46 H 5.982824 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712258 3.507700 2.172657 1.092990 48 H 5.769083 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717021 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716516 10.204963 6.706513 27 C 4.869221 7.215420 6.517948 10.423898 7.311292 28 C 6.129576 8.516498 7.877232 11.756441 8.695976 29 C 6.577050 8.976824 8.524916 12.813362 9.496713 30 C 5.864424 8.200838 7.933889 12.644179 9.045525 31 C 4.513503 6.829045 6.574371 11.408200 7.713343 32 H 6.750054 7.912155 7.014536 8.774475 7.084378 33 H 5.677942 7.566265 7.154217 11.183157 8.003295 34 H 2.417685 4.136964 3.113551 7.022924 3.710321 35 H 2.120965 4.271890 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747035 2.727877 4.584581 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593854 2.152746 41 H 4.889911 7.112157 6.239023 9.652585 6.843387 42 H 7.644923 10.048370 9.604958 13.828767 10.569447 43 H 6.509403 8.763863 8.638427 13.543821 9.826004 44 H 3.362196 5.082798 4.954852 9.800179 6.064192 45 H 2.556700 3.870131 3.483910 8.044568 4.413733 46 H 2.756318 4.798904 4.170236 8.520048 5.051942 47 H 2.703363 4.533281 4.421758 9.433930 5.597708 48 H 3.435156 5.727178 5.397665 10.191041 6.503887 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969137 9.001207 8.951523 7.851809 6.651560 27 C 8.629587 9.523767 9.272716 8.061645 6.992796 28 C 10.015892 10.908201 10.631946 9.400225 8.358332 29 C 10.781475 11.774898 11.625484 10.447688 9.322464 30 C 10.267543 11.364191 11.378696 10.293601 9.075444 31 C 8.911675 10.034856 10.111947 9.078058 7.825080 32 H 7.842152 8.271937 7.994985 7.245961 6.760573 33 H 9.008465 9.964278 10.021266 9.128877 8.081759 34 H 5.033265 5.923282 5.770246 4.663015 3.473493 35 H 6.797718 8.063965 8.383911 7.524649 6.151380 36 H 2.939974 4.261398 5.278705 5.289913 4.290119 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177821 8.955698 8.572885 7.310713 6.345538 42 H 11.860119 12.841128 12.662306 11.464755 10.363024 43 H 11.002501 12.152016 12.249440 11.209521 9.957835 44 H 7.009852 8.164837 8.485273 7.726508 6.497984 45 H 5.332688 6.430668 6.739302 6.041332 4.860179 46 H 6.416359 7.395331 7.257590 6.091052 4.863693 47 H 6.811934 7.961168 8.093213 7.110830 5.799068 48 H 7.819026 8.911517 8.890399 7.765941 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515606 5.422709 6.202844 6.990180 7.062997 33 H 3.023740 3.494082 3.862128 3.852086 3.419341 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047408 5.008484 5.061356 4.101103 36 H 7.271916 8.291042 9.587808 10.018603 9.198269 37 H 8.272835 9.075235 10.448468 11.099847 10.460979 38 H 9.976809 10.542761 11.928121 12.766021 12.311004 39 H 8.078112 8.101668 9.384547 10.524620 10.513295 40 H 5.842174 6.070933 7.414457 8.425318 8.267191 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736703 3.973918 4.903728 4.955802 4.027119 45 H 3.453104 4.465717 5.684368 6.108043 5.412633 46 H 3.330246 3.685959 4.787269 5.492692 5.259211 47 H 4.009713 4.749343 5.680520 6.003729 5.435138 48 H 2.665283 3.207412 3.967532 4.284915 3.887967 31 32 33 34 35 31 C 0.000000 32 H 6.375227 0.000000 33 H 2.970134 4.162347 0.000000 34 H 4.428717 4.969347 4.922932 0.000000 35 H 2.821327 7.100268 4.720834 3.481761 0.000000 36 H 7.828065 8.716022 8.491594 5.176623 5.218847 37 H 9.081402 8.303376 9.184903 5.562251 6.814869 38 H 10.966970 9.020314 10.801473 6.945590 8.936781 39 H 9.376415 7.299070 9.407877 4.962571 8.061067 40 H 7.074994 6.415059 7.504547 2.705042 5.604121 41 H 3.371173 5.063780 4.074907 3.175280 4.530896 42 H 3.392059 7.749097 4.614305 6.934011 6.070670 43 H 2.137670 7.868357 3.948388 6.553170 4.571867 44 H 2.794451 5.162731 2.689588 3.640506 2.568624 45 H 4.095212 4.609904 3.795319 2.551382 3.053840 46 H 4.260975 7.304634 6.152215 2.619822 3.063715 47 H 4.434545 8.526434 6.747282 3.867972 2.518159 48 H 3.081185 7.766460 5.620246 3.720719 2.482529 36 37 38 39 40 36 H 0.000000 37 H 2.324934 0.000000 38 H 4.727214 2.463013 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756826 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734828 9.995718 7.248850 5.381729 42 H 11.086741 12.184381 13.836699 11.499548 9.446300 43 H 9.712739 11.112626 13.068052 11.481087 9.189798 44 H 5.968993 7.012546 8.966061 8.252774 6.073903 45 H 4.769152 5.426160 7.242965 6.626408 4.572930 46 H 5.815112 6.862374 8.426554 6.310644 3.969460 47 H 5.433240 7.012677 8.901415 7.516281 5.117775 48 H 6.732369 8.112311 9.908610 8.019879 5.635967 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952274 4.506309 0.000000 45 H 4.540445 7.163626 6.065943 1.773425 0.000000 46 H 3.524187 6.456846 6.094366 4.759447 4.398747 47 H 4.917296 6.927238 6.016209 4.914890 4.843462 48 H 3.562547 5.190040 4.588578 4.421627 4.744384 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9597135962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9053161730 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-69942.chk" B after Tr= 0.000010 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000256 -0.000003047 -0.000001943 2 9 -0.000000484 -0.000001492 -0.000000902 3 9 0.000002234 0.000002844 0.000001345 4 8 0.000000611 0.000000834 0.000000314 5 7 -0.000001947 0.000000642 0.000000908 6 7 -0.000002349 0.000001461 0.000001346 7 7 -0.000002712 0.000002309 0.000002000 8 7 0.000000393 -0.000000893 -0.000000662 9 7 0.000000008 0.000001771 0.000001103 10 6 -0.000002780 0.000002246 0.000002191 11 6 -0.000002569 0.000001178 0.000001472 12 6 -0.000001424 -0.000000314 0.000000118 13 6 0.000000174 -0.000000074 -0.000000088 14 6 0.000000765 -0.000001273 -0.000001010 15 6 0.000002364 -0.000001034 -0.000001212 16 6 0.000000427 -0.000001695 -0.000001098 17 6 -0.000000433 -0.000002755 -0.000001690 18 6 0.000000043 -0.000001431 -0.000001047 19 6 0.000000179 0.000001116 0.000000890 20 6 -0.000000034 -0.000000821 -0.000000531 21 6 -0.000000741 -0.000001155 -0.000000639 22 6 -0.000000802 -0.000000587 -0.000000192 23 6 -0.000000053 0.000000561 0.000000318 24 6 0.000000758 0.000001005 0.000000364 25 6 0.000000712 0.000000222 0.000000007 26 6 0.000000544 0.000000232 0.000000084 27 6 0.000001231 0.000001412 0.000000661 28 6 0.000001480 0.000001799 0.000000834 29 6 0.000001211 0.000001065 0.000000413 30 6 0.000000526 -0.000000051 -0.000000137 31 6 0.000000219 -0.000000455 -0.000000352 32 1 -0.000003008 0.000003075 0.000002672 33 1 -0.000002276 0.000000808 0.000001005 34 1 0.000000547 0.000000433 0.000000199 35 1 0.000000355 -0.000002000 -0.000001374 36 1 -0.000000755 -0.000003340 -0.000001986 37 1 -0.000001370 -0.000002104 -0.000001050 38 1 -0.000001335 -0.000000945 -0.000000296 39 1 0.000001371 0.000001838 0.000000900 40 1 0.000001333 0.000000678 0.000000157 41 1 0.000001507 0.000001968 0.000000955 42 1 0.000001447 0.000001386 0.000000587 43 1 0.000000209 -0.000000642 -0.000000465 44 1 -0.000001851 -0.000001051 -0.000000233 45 1 -0.000001703 -0.000000599 -0.000000072 46 1 0.000002771 -0.000000376 -0.000000841 47 1 0.000002786 -0.000001884 -0.000001863 48 1 0.000002677 -0.000000866 -0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003340 RMS 0.000001388 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 0.000000030 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= -2.18D-11 DEPred=-2.05D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00311 0.00331 0.00448 0.00767 Eigenvalues --- 0.00870 0.00993 0.01489 0.01581 0.01653 Eigenvalues --- 0.01809 0.01902 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02171 0.02179 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02283 0.02287 0.02440 Eigenvalues --- 0.02487 0.02571 0.03181 0.03416 0.04600 Eigenvalues --- 0.04813 0.04868 0.05163 0.05507 0.05550 Eigenvalues --- 0.05641 0.06039 0.06430 0.06698 0.06948 Eigenvalues --- 0.07583 0.08464 0.08493 0.09428 0.12501 Eigenvalues --- 0.15072 0.15649 0.15734 0.15911 0.15989 Eigenvalues --- 0.15998 0.16002 0.16003 0.16005 0.16015 Eigenvalues --- 0.16019 0.16054 0.16142 0.16856 0.18473 Eigenvalues --- 0.19345 0.20185 0.20822 0.22018 0.22150 Eigenvalues --- 0.22647 0.22973 0.23415 0.23644 0.23923 Eigenvalues --- 0.24367 0.24730 0.24921 0.24975 0.25016 Eigenvalues --- 0.25168 0.25516 0.25773 0.25850 0.27056 Eigenvalues --- 0.27970 0.29451 0.30187 0.30352 0.30483 Eigenvalues --- 0.31792 0.33343 0.34402 0.34468 0.34535 Eigenvalues --- 0.34648 0.34699 0.34934 0.34989 0.35306 Eigenvalues --- 0.35360 0.35388 0.35422 0.35435 0.35456 Eigenvalues --- 0.35722 0.35945 0.35974 0.36552 0.37145 Eigenvalues --- 0.40358 0.41228 0.42015 0.42273 0.42313 Eigenvalues --- 0.43068 0.43768 0.45371 0.46210 0.46479 Eigenvalues --- 0.46635 0.46955 0.47029 0.47133 0.47417 Eigenvalues --- 0.47831 0.47939 0.49151 0.49981 0.52244 Eigenvalues --- 0.52823 0.53994 0.54278 0.55871 0.59393 Eigenvalues --- 0.64282 0.67641 1.26174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.30625102D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51677595D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 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 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.369929D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981724 6.703364 2 9 0 -2.019126 10.795481 2.824706 3 9 0 2.458110 9.483324 0.049525 4 8 0 1.048858 8.394395 4.501524 5 7 0 1.084608 11.154929 5.098721 6 7 0 2.103597 10.869119 5.935402 7 7 0 2.711646 12.476443 4.463107 8 7 0 -0.528920 7.361616 6.475422 9 7 0 3.815434 4.270361 11.915543 10 6 0 3.051749 11.688495 5.515755 11 6 0 1.465377 12.105474 4.226606 12 6 0 -0.144991 10.402895 5.142851 13 6 0 -0.085087 9.167213 4.201970 14 6 0 -1.387788 8.320202 4.370314 15 6 0 -1.375312 7.097884 3.445200 16 6 0 -1.519083 7.872602 5.797877 17 6 0 -2.201536 7.295841 8.059983 18 6 0 -0.887851 7.036259 7.763464 19 6 0 3.017120 4.742023 11.213144 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089554 6.420090 10.051925 22 6 0 0.857730 5.856853 10.892158 23 6 0 2.035654 5.320762 10.350528 24 6 0 2.253391 5.355769 8.965936 25 6 0 1.296610 5.918279 8.134724 26 6 0 0.059698 9.645614 2.766267 27 6 0 1.200298 9.326768 2.029630 28 6 0 1.345774 9.805288 0.735365 29 6 0 0.387845 10.604197 0.126933 30 6 0 -0.755477 10.928778 0.851345 31 6 0 -0.898597 10.448955 2.144233 32 1 0 4.022042 11.722462 5.992458 33 1 0 0.810989 12.491645 3.458167 34 1 0 0.855568 7.946882 5.349864 35 1 0 -2.243422 8.954073 4.123287 36 1 0 -2.739602 7.103063 8.977559 37 1 0 -0.985849 6.854431 10.483509 38 1 0 0.697918 5.836695 11.965258 39 1 0 3.166187 4.940348 8.551265 40 1 0 1.456540 5.940810 7.062119 41 1 0 1.970598 8.710538 2.476550 42 1 0 0.536254 10.961491 -0.886374 43 1 0 -1.537081 11.549960 0.426746 44 1 0 -0.973299 11.057947 4.870500 45 1 0 -0.280340 10.077083 6.175393 46 1 0 -0.495811 6.482834 3.648751 47 1 0 -2.271328 6.491207 3.599230 48 1 0 -1.345529 7.410962 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623641 4.241398 4.795002 0.000000 5 N 5.412415 3.864390 5.493191 2.824619 0.000000 6 N 5.910259 5.165142 6.057198 3.048400 1.349096 7 N 7.602418 5.281117 5.338797 4.407886 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619929 13.031488 8.923525 10.065970 10 C 7.191940 5.809732 5.924091 3.986393 2.080445 11 C 6.560654 3.977834 5.030825 3.744486 1.345030 12 C 4.052735 3.006709 5.793420 2.422942 1.442018 13 C 4.016826 2.878996 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900255 2.441304 3.831318 15 C 3.744722 3.804173 5.649430 2.945057 5.024435 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299911 9.521807 4.943128 5.870296 18 C 2.541923 6.308951 8.757193 4.029346 5.287238 19 C 8.184715 11.505390 12.141614 7.890483 9.068965 20 C 3.980243 7.582668 9.428237 4.687317 5.980281 21 C 4.700862 8.666025 10.766708 6.000068 6.952092 22 C 6.075454 9.886867 11.544488 6.878653 7.853980 23 C 6.760070 10.151443 11.118275 6.680707 7.907178 24 C 6.290421 9.249842 9.827563 5.533094 7.067649 25 C 4.973108 7.935836 8.912298 4.403712 6.056795 26 C 5.254106 2.376366 3.627590 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574196 28 C 7.602111 4.082693 1.345856 4.032707 4.574780 29 C 7.847051 3.620508 2.355493 4.945423 5.050492 30 C 6.924631 2.347068 3.613778 4.796094 4.634356 31 C 5.592081 1.355991 4.072803 3.683832 3.627741 32 H 7.984316 6.884014 6.540495 4.705182 3.122399 33 H 6.735184 3.359731 4.835478 4.234694 2.133798 34 H 4.082473 4.770200 5.746511 0.978423 3.226004 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451463 7.211840 10.601492 6.004570 6.788783 37 H 4.427232 8.675068 11.297785 6.503512 7.195625 38 H 6.777359 10.748096 12.584946 7.897615 8.693818 39 H 7.115855 9.693478 9.665380 5.728344 7.407702 40 H 4.910988 7.321459 7.920166 3.569725 5.583933 41 H 6.562219 4.515097 2.593322 2.247236 3.692669 42 H 8.885881 4.508840 2.598926 5.990174 6.013274 43 H 7.365884 2.559652 4.513849 5.766150 5.371839 44 H 4.112572 2.312555 6.123382 3.364487 2.072794 45 H 3.470341 3.842730 6.736313 2.720302 2.045497 46 H 4.222265 4.647414 5.539225 2.601401 5.140876 47 H 3.518838 4.380670 6.627274 3.931908 5.938105 48 H 4.645732 3.477143 4.927386 3.335227 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380607 0.000000 9 N 9.068411 11.139881 7.617361 0.000000 10 C 1.321541 1.358160 5.697722 9.826964 0.000000 11 C 2.203607 1.321642 5.615923 11.226376 2.086229 12 C 2.429332 3.594723 3.342534 9.958028 3.465685 13 C 3.269803 4.340612 2.936964 9.934407 4.233513 14 C 4.597418 5.838520 2.467392 10.020241 5.689193 15 C 5.703168 6.831417 3.157243 10.328865 6.705205 16 C 4.703386 6.393437 1.304071 8.880263 5.960968 17 C 5.984674 7.994718 2.304952 7.760335 7.305169 18 C 5.194361 7.310563 1.376132 6.856446 6.497379 19 C 8.138205 10.270227 6.471682 1.163244 8.984147 20 C 5.559813 7.790017 2.454844 5.389724 6.779434 21 C 6.445893 8.704081 3.724363 4.831495 7.628939 22 C 7.158522 9.412156 4.867717 3.508887 8.229671 23 C 7.090996 9.290988 5.075290 2.592341 8.059497 24 C 6.293140 8.437385 4.238789 3.509740 7.255656 25 C 5.477140 7.648046 2.858157 4.832671 6.575325 26 C 3.964581 4.233875 4.395560 11.256472 4.548122 27 C 4.295329 4.257516 5.159175 11.407781 4.599857 28 C 5.361568 4.785054 6.514159 12.717351 5.413773 29 C 6.062368 5.263817 7.187358 13.814383 6.108313 30 C 5.833138 5.240328 6.663799 13.698329 6.068678 31 C 4.854139 4.745708 5.331747 12.485016 5.339368 32 H 2.100447 2.150474 6.321510 9.521525 1.081604 33 H 3.231117 2.150031 6.100523 12.171418 3.146382 34 H 3.231084 4.974766 1.877824 8.086146 4.341705 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847954 8.886484 3.348828 7.721687 8.157819 37 H 6.807913 9.029049 4.065806 5.637416 8.021780 38 H 7.978746 10.218788 5.828277 3.489238 9.021096 39 H 6.566746 8.585591 4.881134 3.491242 7.400331 40 H 5.096706 7.144555 2.510966 5.648938 6.162128 41 H 4.079316 4.321759 4.904912 10.593072 4.390202 42 H 7.000123 5.970290 8.263760 14.812607 6.916899 43 H 6.638024 5.933149 7.425975 14.616239 6.853799 44 H 3.261436 3.969499 4.054148 10.892012 4.124919 45 H 2.523504 4.200100 2.743278 9.134698 3.759599 46 H 5.587950 6.846481 2.960308 9.582365 6.570372 47 H 6.615421 7.835775 3.473627 10.542386 7.682449 48 H 6.030452 6.810519 4.158382 11.272829 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322337 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809997 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160558 4.732105 4.781804 3.914735 4.692339 18 C 6.613924 4.330553 4.227249 3.662228 4.346127 19 C 10.268399 8.882166 8.852262 8.889932 9.229544 20 C 7.312350 5.297713 5.226336 4.916486 5.464770 21 C 8.287083 6.321774 6.462869 6.129970 6.764717 22 C 9.156642 7.397735 7.523697 7.324267 7.872981 23 C 9.157508 7.596262 7.556289 7.515288 7.904202 24 C 8.284970 6.770650 6.533832 6.570068 6.832348 25 C 7.320058 5.580439 5.284999 5.210183 5.524697 26 C 3.187387 2.502703 1.520221 2.534738 3.001854 27 C 3.552208 3.558089 2.529177 3.631827 3.688567 28 C 4.182574 4.690996 3.804189 4.784423 4.698676 29 C 4.496914 5.048155 4.346782 5.135737 5.139441 30 C 4.208229 4.366493 3.844375 4.425791 4.667764 31 C 3.559313 3.092208 2.557135 3.118707 3.626217 32 H 3.130729 4.452780 5.157873 6.593405 7.550276 33 H 1.080671 2.848672 3.522505 4.802871 5.820029 34 H 4.350571 2.660071 1.921381 2.476193 3.053747 35 H 4.867977 2.746272 2.170260 1.093125 2.158437 36 H 8.079450 5.685586 5.840669 4.953335 5.698097 37 H 8.528235 6.466937 6.754115 6.299301 7.053279 38 H 9.988659 8.252631 8.483755 8.258399 8.858909 39 H 8.540167 7.240208 6.881391 7.045740 7.166036 40 H 6.785522 5.114558 4.578946 4.582306 4.737121 41 H 3.852731 3.801178 2.722401 3.875237 3.838496 42 H 5.321140 6.093248 5.431090 6.189597 6.110980 43 H 4.874657 5.049288 4.694474 5.099544 5.381283 44 H 2.731127 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982830 4.209785 2.771396 2.166148 1.092356 47 H 6.773224 4.712259 3.507699 2.172657 1.092990 48 H 5.769082 4.233848 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032365 2.500799 3.716956 1.403091 22 C 5.971951 4.410330 3.771840 2.451294 2.424070 23 C 6.314641 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942773 3.759972 2.451511 2.424577 25 C 4.148297 3.760357 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716516 10.204963 6.706513 27 C 4.869221 7.215420 6.517948 10.423898 7.311292 28 C 6.129576 8.516499 7.877232 11.756440 8.695975 29 C 6.577051 8.976826 8.524916 12.813362 9.496713 30 C 5.864424 8.200839 7.933890 12.644179 9.045526 31 C 4.513503 6.829046 6.574372 11.408201 7.713344 32 H 6.750063 7.912177 7.014557 8.774505 7.084403 33 H 5.677943 7.566267 7.154221 11.183171 8.003302 34 H 2.417685 4.136965 3.113552 7.022924 3.710321 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611520 2.942010 37 H 4.824538 2.747038 2.727876 4.584582 2.163028 38 H 6.862697 5.078101 4.648515 2.672579 3.409082 39 H 6.175032 5.882359 4.631274 2.673416 3.409659 40 H 3.766227 4.026581 2.681056 4.593855 2.152746 41 H 4.889910 7.112157 6.239022 9.652584 6.843386 42 H 7.644923 10.048371 9.604958 13.828767 10.569447 43 H 6.509403 8.763865 8.638427 13.543822 9.826004 44 H 3.362191 5.082795 4.954848 9.800177 6.064189 45 H 2.556705 3.870139 3.483913 8.044565 4.413734 46 H 2.756317 4.798900 4.170232 8.520043 5.051938 47 H 2.703363 4.533280 4.421758 9.433929 5.597707 48 H 3.435156 5.727177 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969134 9.001204 8.951523 7.851812 6.651564 27 C 8.629583 9.523763 9.272715 8.061648 6.992799 28 C 10.015888 10.908198 10.631946 9.400228 8.358335 29 C 10.781472 11.774895 11.625484 10.447691 9.322468 30 C 10.267540 11.364189 11.378696 10.293604 9.075448 31 C 8.911672 10.034854 10.111947 9.078062 7.825084 32 H 7.842171 8.271959 7.995015 7.245997 6.760608 33 H 9.008463 9.964280 10.021278 9.128897 8.081779 34 H 5.033262 5.923280 5.770247 4.663019 3.473498 35 H 6.797717 8.063965 8.383911 7.524650 6.151381 36 H 2.939977 4.261400 5.278704 5.289910 4.290116 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177816 8.955694 8.572884 7.310716 6.345541 42 H 11.860115 12.841125 12.662306 11.464758 10.363027 43 H 11.002498 12.152014 12.249441 11.209525 9.957839 44 H 7.009842 8.164828 8.485270 7.726511 6.497987 45 H 5.332682 6.430662 6.739300 6.041335 4.860185 46 H 6.416355 7.395328 7.257585 6.091046 4.863687 47 H 6.811936 7.961170 8.093212 7.110826 5.799064 48 H 7.819024 8.911514 8.890395 7.765936 6.489642 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422692 6.202821 6.990157 7.062978 33 H 3.023749 3.494099 3.862145 3.852095 3.419341 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047408 5.008484 5.061357 4.101103 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272829 9.075228 10.448461 11.099840 10.460973 38 H 9.976804 10.542756 11.928116 12.766016 12.311000 39 H 8.078118 8.101674 9.384553 10.524626 10.513301 40 H 5.842182 6.070941 7.414464 8.425325 8.267198 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973921 4.903733 4.955808 4.027125 45 H 3.453105 4.465715 5.684367 6.108044 5.412636 46 H 3.330247 3.685960 4.787270 5.492694 5.259213 47 H 4.009712 4.749341 5.680518 6.003727 5.435137 48 H 2.665281 3.207409 3.967530 4.284914 3.887967 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969355 4.922944 0.000000 35 H 2.821327 7.100269 4.720830 3.481761 0.000000 36 H 7.828067 8.716048 8.491596 5.176624 5.218849 37 H 9.081396 8.303387 9.184892 5.562245 6.814866 38 H 10.966966 9.020332 10.801469 6.945587 8.936779 39 H 9.376421 7.299112 9.407905 4.962577 8.061069 40 H 7.075002 6.415098 7.504575 2.705053 5.604124 41 H 3.371173 5.063765 4.074928 3.175279 4.530896 42 H 3.392059 7.749072 4.614313 6.934010 6.070670 43 H 2.137670 7.868338 3.948382 6.553170 4.571867 44 H 2.794456 5.162732 2.689583 3.640505 2.568623 45 H 4.095215 4.609905 3.795316 2.551380 3.053847 46 H 4.260977 7.304632 6.152224 2.619818 3.063714 47 H 4.434544 8.526434 6.747284 3.867970 2.518159 48 H 3.081185 7.766451 5.620250 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324942 0.000000 38 H 4.727217 2.463014 0.000000 39 H 6.303761 4.963535 4.307103 0.000000 40 H 4.756821 4.301846 4.962572 2.478179 0.000000 41 H 8.187373 8.734821 9.995712 7.248856 5.381737 42 H 11.086742 12.184374 13.836694 11.499553 9.446307 43 H 9.712741 11.112620 13.068048 11.481093 9.189805 44 H 5.968992 7.012530 8.966049 8.252781 6.073912 45 H 4.769161 5.426149 7.242956 6.626414 4.572941 46 H 5.815107 6.862371 8.426552 6.310637 3.969452 47 H 5.433238 7.012681 8.901418 7.516275 5.117767 48 H 6.732368 8.112309 9.908608 8.019874 5.635962 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952281 4.506315 0.000000 45 H 4.540441 7.163627 6.065946 1.773424 0.000000 46 H 3.524187 6.456848 6.094368 4.759445 4.398746 47 H 4.917294 6.927236 6.016208 4.914888 4.843466 48 H 3.562544 5.190039 4.588579 4.421627 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594266381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050292131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000007 0.000001 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 977. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2257 855. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 2 cycles NFock= 2 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 -0.000000264 -0.000003084 -0.000001982 2 9 -0.000000592 -0.000001493 -0.000000774 3 9 0.000002145 0.000002873 0.000001419 4 8 0.000000659 0.000000760 0.000000451 5 7 -0.000002064 0.000000870 0.000000770 6 7 -0.000002158 0.000001388 0.000001548 7 7 -0.000003085 0.000002229 0.000001962 8 7 0.000000386 -0.000000924 -0.000000667 9 7 0.000000033 0.000001756 0.000001116 10 6 -0.000002752 0.000002229 0.000002253 11 6 -0.000002257 0.000001279 0.000001243 12 6 -0.000001441 -0.000000437 0.000000114 13 6 0.000000118 -0.000000142 -0.000000112 14 6 0.000000785 -0.000001206 -0.000001011 15 6 0.000002370 -0.000001124 -0.000001225 16 6 0.000000429 -0.000001702 -0.000001183 17 6 -0.000000323 -0.000002688 -0.000001622 18 6 0.000000022 -0.000001511 -0.000001001 19 6 0.000000202 0.000001100 0.000000943 20 6 -0.000000028 -0.000000795 -0.000000563 21 6 -0.000000748 -0.000001261 -0.000000695 22 6 -0.000000891 -0.000000527 -0.000000155 23 6 -0.000000045 0.000000563 0.000000257 24 6 0.000000767 0.000000989 0.000000306 25 6 0.000000679 0.000000358 0.000000075 26 6 0.000000500 0.000000293 0.000000136 27 6 0.000001253 0.000001413 0.000000582 28 6 0.000001540 0.000001810 0.000000722 29 6 0.000001194 0.000001035 0.000000499 30 6 0.000000547 -0.000000056 -0.000000221 31 6 0.000000351 -0.000000443 -0.000000417 32 1 -0.000003030 0.000003072 0.000002690 33 1 -0.000002250 0.000000750 0.000001068 34 1 0.000000577 0.000000483 0.000000172 35 1 0.000000367 -0.000001950 -0.000001359 36 1 -0.000000758 -0.000003298 -0.000001984 37 1 -0.000001383 -0.000002106 -0.000001052 38 1 -0.000001316 -0.000000958 -0.000000298 39 1 0.000001376 0.000001839 0.000000914 40 1 0.000001333 0.000000660 0.000000147 41 1 0.000001516 0.000001971 0.000000958 42 1 0.000001452 0.000001383 0.000000603 43 1 0.000000219 -0.000000647 -0.000000453 44 1 -0.000001858 -0.000000977 -0.000000287 45 1 -0.000001765 -0.000000687 -0.000000033 46 1 0.000002744 -0.000000362 -0.000000865 47 1 0.000002777 -0.000001876 -0.000001842 48 1 0.000002666 -0.000000850 -0.000001148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000039 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= 1.32D-11 DEPred=-3.37D-12 R=-3.91D+00 Trust test=-3.91D+00 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00255 0.00296 0.00321 0.00439 0.00774 Eigenvalues --- 0.00866 0.00994 0.01491 0.01577 0.01654 Eigenvalues --- 0.01809 0.01902 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02192 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02243 0.02281 0.02288 0.02443 Eigenvalues --- 0.02486 0.02570 0.03181 0.03422 0.04599 Eigenvalues --- 0.04812 0.04864 0.05159 0.05512 0.05556 Eigenvalues --- 0.05641 0.06037 0.06448 0.06700 0.06962 Eigenvalues --- 0.07606 0.08462 0.08474 0.09427 0.12512 Eigenvalues --- 0.15093 0.15659 0.15744 0.15913 0.15990 Eigenvalues --- 0.15998 0.16002 0.16003 0.16005 0.16015 Eigenvalues --- 0.16020 0.16057 0.16145 0.16862 0.18459 Eigenvalues --- 0.19368 0.20197 0.20838 0.22020 0.22162 Eigenvalues --- 0.22671 0.22973 0.23414 0.23645 0.23916 Eigenvalues --- 0.24370 0.24726 0.24920 0.24975 0.25019 Eigenvalues --- 0.25167 0.25509 0.25775 0.25850 0.27078 Eigenvalues --- 0.27991 0.29455 0.30188 0.30368 0.30482 Eigenvalues --- 0.31740 0.33352 0.34412 0.34469 0.34544 Eigenvalues --- 0.34652 0.34721 0.34936 0.34983 0.35308 Eigenvalues --- 0.35360 0.35388 0.35421 0.35437 0.35456 Eigenvalues --- 0.35721 0.35944 0.35970 0.36559 0.37143 Eigenvalues --- 0.40518 0.41279 0.42036 0.42268 0.42330 Eigenvalues --- 0.43083 0.43834 0.45373 0.46208 0.46492 Eigenvalues --- 0.46611 0.46953 0.47051 0.47135 0.47422 Eigenvalues --- 0.47836 0.47948 0.49164 0.49997 0.52219 Eigenvalues --- 0.52850 0.54007 0.54331 0.55872 0.59450 Eigenvalues --- 0.64300 0.67625 1.26214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.60603075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55002836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 -0.00000 0.00000 0.00000 0.00000 2.93714 R19 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 -0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.562146D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981728 6.703367 2 9 0 -2.019125 10.795484 2.824706 3 9 0 2.458104 9.483314 0.049520 4 8 0 1.048858 8.394399 4.501525 5 7 0 1.084611 11.154930 5.098720 6 7 0 2.103593 10.869125 5.935411 7 7 0 2.711659 12.476433 4.463105 8 7 0 -0.528919 7.361621 6.475425 9 7 0 3.815436 4.270358 11.915541 10 6 0 3.051751 11.688494 5.515764 11 6 0 1.465390 12.105466 4.226598 12 6 0 -0.144991 10.402901 5.142848 13 6 0 -0.085088 9.167216 4.201970 14 6 0 -1.387789 8.320207 4.370317 15 6 0 -1.375316 7.097888 3.445203 16 6 0 -1.519083 7.872607 5.797879 17 6 0 -2.201535 7.295843 8.059985 18 6 0 -0.887850 7.036262 7.763466 19 6 0 3.017121 4.742021 11.213142 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089564 6.420068 10.051924 22 6 0 0.857720 5.856830 10.892157 23 6 0 2.035656 5.320762 10.350528 24 6 0 2.253403 5.355792 8.965937 25 6 0 1.296622 5.918303 8.134726 26 6 0 0.059696 9.645613 2.766266 27 6 0 1.200295 9.326764 2.029628 28 6 0 1.345769 9.805281 0.735361 29 6 0 0.387840 10.604190 0.126929 30 6 0 -0.755480 10.928774 0.851343 31 6 0 -0.898598 10.448954 2.144231 32 1 0 4.022040 11.722463 5.992474 33 1 0 0.811010 12.491631 3.458150 34 1 0 0.855568 7.946887 5.349867 35 1 0 -2.243422 8.954078 4.123291 36 1 0 -2.739602 7.103066 8.977560 37 1 0 -0.985868 6.854390 10.483508 38 1 0 0.697899 5.836653 11.965254 39 1 0 3.166207 4.940389 8.551267 40 1 0 1.456560 5.940851 7.062124 41 1 0 1.970595 8.710534 2.476548 42 1 0 0.536248 10.961481 -0.886379 43 1 0 -1.537084 11.549957 0.426743 44 1 0 -0.973296 11.057954 4.870493 45 1 0 -0.280343 10.077091 6.175391 46 1 0 -0.495815 6.482838 3.648753 47 1 0 -2.271333 6.491212 3.599235 48 1 0 -1.345535 7.410965 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412417 3.864392 5.493196 2.824616 0.000000 6 N 5.910256 5.165145 6.057216 3.048404 1.349096 7 N 7.602420 5.281123 5.338800 4.407878 2.190356 8 N 2.553866 5.228755 7.397035 2.729888 4.346032 9 N 9.345300 12.619931 13.031489 8.923525 10.065972 10 C 7.191938 5.809737 5.924108 3.986392 2.080445 11 C 6.560659 3.977839 5.030819 3.744476 1.345030 12 C 4.052738 3.006706 5.793421 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900253 2.441304 3.831318 15 C 3.744720 3.804171 5.649427 2.945059 5.024436 16 C 1.735699 4.199167 7.173285 2.923546 4.247552 17 C 1.715163 6.299912 9.521806 4.943128 5.870298 18 C 2.541923 6.308952 8.757193 4.029346 5.287240 19 C 8.184716 11.505392 12.141615 7.890483 9.068967 20 C 3.980243 7.582670 9.428237 4.687317 5.980283 21 C 4.700862 8.666034 10.766715 6.000076 6.952111 22 C 6.075454 9.886875 11.544495 6.878660 7.853996 23 C 6.760071 10.151444 11.118276 6.680707 7.907180 24 C 6.290422 9.249836 9.827555 5.533086 7.067634 25 C 4.973109 7.935829 8.912289 4.403702 6.056777 26 C 5.254106 2.376366 3.627589 2.356927 2.961221 27 C 6.423440 3.626838 2.351045 2.646227 3.574200 28 C 7.602111 4.082693 1.345856 4.032708 4.574785 29 C 7.847050 3.620509 2.355492 4.945424 5.050496 30 C 6.924632 2.347069 3.613778 4.796095 4.634360 31 C 5.592082 1.355991 4.072802 3.683832 3.627744 32 H 7.984311 6.884020 6.540519 4.705184 3.122399 33 H 6.735193 3.359737 4.835457 4.234680 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226001 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211841 10.601491 6.004570 6.788786 37 H 4.427232 8.675084 11.297800 6.503526 7.195657 38 H 6.777358 10.748109 12.584958 7.897626 8.693844 39 H 7.115856 9.693468 9.665365 5.728330 7.407675 40 H 4.910990 7.321445 7.920148 3.569704 5.583899 41 H 6.562219 4.515097 2.593321 2.247237 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013279 43 H 7.365885 2.559652 4.513849 5.766150 5.371843 44 H 4.112580 2.312551 6.123379 3.364487 2.072794 45 H 3.470342 3.842725 6.736316 2.720304 2.045497 46 H 4.222263 4.647412 5.539221 2.601404 5.140876 47 H 3.518834 4.380669 6.627271 3.931909 5.938105 48 H 4.645730 3.477140 4.927384 3.335231 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380602 0.000000 9 N 9.068412 11.139874 7.617361 0.000000 10 C 1.321541 1.358161 5.697717 9.826958 0.000000 11 C 2.203607 1.321642 5.615920 11.226374 2.086229 12 C 2.429331 3.594723 3.342536 9.958034 3.465685 13 C 3.269807 4.340610 2.936964 9.934409 4.233515 14 C 4.597419 5.838518 2.467392 10.020242 5.689193 15 C 5.703172 6.831415 3.157243 10.328866 6.705207 16 C 4.703384 6.393435 1.304071 8.880264 5.960965 17 C 5.984671 7.994718 2.304951 7.760336 7.305166 18 C 5.194358 7.310561 1.376132 6.856446 6.497375 19 C 8.138205 10.270220 6.471682 1.163244 8.984142 20 C 5.559810 7.790013 2.454844 5.389724 6.779429 21 C 6.445908 8.704097 3.724366 4.831496 7.628953 22 C 7.158535 9.412169 4.867719 3.508888 8.229682 23 C 7.090995 9.290982 5.075290 2.592341 8.059492 24 C 6.293121 8.437359 4.238787 3.509740 7.255630 25 C 5.477119 7.648019 2.858154 4.832671 6.575298 26 C 3.964590 4.233876 4.395560 11.256473 4.548130 27 C 4.295343 4.257516 5.159175 11.407782 4.599870 28 C 5.361584 4.785058 6.514159 12.717353 5.413789 29 C 6.062382 5.263825 7.187357 13.814385 6.108328 30 C 5.833148 5.240336 6.663799 13.698331 6.068690 31 C 4.854147 4.745714 5.331747 12.485018 5.339377 32 H 2.100447 2.150474 6.321504 9.521517 1.081605 33 H 3.231117 2.150031 6.100521 12.171416 3.146382 34 H 3.231084 4.974757 1.877823 8.086147 4.341700 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847949 8.886485 3.348829 7.721689 8.157815 37 H 6.807940 9.029082 4.065811 5.637416 8.021808 38 H 7.978769 10.218813 5.828279 3.489238 9.021119 39 H 6.566716 8.585548 4.881131 3.491243 7.400290 40 H 5.096668 7.144508 2.510962 5.648939 6.162083 41 H 4.079331 4.321756 4.904911 10.593073 4.390213 42 H 7.000137 5.970299 8.263760 14.812608 6.916916 43 H 6.638033 5.933160 7.425975 14.616241 6.853811 44 H 3.261435 3.969501 4.054153 10.892021 4.124919 45 H 2.523502 4.200100 2.743281 9.134708 3.759598 46 H 5.587956 6.846477 2.960309 9.582367 6.570374 47 H 6.615423 7.835773 3.473626 10.542385 7.682450 48 H 6.030459 6.810518 4.158383 11.272830 6.881270 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322333 1.554270 0.000000 14 C 4.742307 2.545381 1.562945 0.000000 15 C 5.809993 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505849 1.501838 2.481117 17 C 7.160563 4.732110 4.781805 3.914735 4.692338 18 C 6.613925 4.330558 4.227251 3.662228 4.346126 19 C 10.268397 8.882172 8.852265 8.889933 9.229545 20 C 7.312350 5.297719 5.226338 4.916487 5.464770 21 C 8.287101 6.321792 6.462879 6.129974 6.764714 22 C 9.156658 7.397752 7.523705 7.324270 7.872979 23 C 9.157506 7.596268 7.556291 7.515289 7.904203 24 C 8.284950 6.770644 6.533826 6.570066 6.832350 25 C 7.320036 5.580430 5.284991 5.210181 5.524699 26 C 3.187384 2.502703 1.520221 2.534738 3.001853 27 C 3.552202 3.558090 2.529177 3.631826 3.688566 28 C 4.182570 4.690997 3.804189 4.784421 4.698673 29 C 4.496914 5.048155 4.346782 5.135736 5.139438 30 C 4.208232 4.366492 3.844374 4.425790 4.667761 31 C 3.559315 3.092207 2.557135 3.118707 3.626214 32 H 3.130730 4.452780 5.157876 6.593405 7.550280 33 H 1.080671 2.848672 3.522498 4.802868 5.820021 34 H 4.350562 2.660071 1.921381 2.476194 3.053750 35 H 4.867978 2.746270 2.170260 1.093125 2.158437 36 H 8.079456 5.685591 5.840670 4.953335 5.698094 37 H 8.528269 6.466966 6.754131 6.299307 7.053276 38 H 9.988686 8.252655 8.483767 8.258403 8.858906 39 H 8.540132 7.240193 6.881379 7.045736 7.166040 40 H 6.785481 5.114536 4.578929 4.582301 4.737127 41 H 3.852722 3.801179 2.722402 3.875237 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110976 43 H 4.874663 5.049287 4.694473 5.099543 5.381281 44 H 2.731130 1.090579 2.193337 2.813760 4.227907 45 H 3.310541 1.091154 2.181831 2.751612 4.186710 46 H 5.982824 4.209785 2.771396 2.166148 1.092356 47 H 6.773221 4.712259 3.507699 2.172657 1.092990 48 H 5.769079 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610506 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451512 2.424577 25 C 4.148295 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311292 28 C 6.129576 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976826 8.524916 12.813363 9.496713 30 C 5.864424 8.200840 7.933891 12.644181 9.045527 31 C 4.513503 6.829048 6.574373 11.408203 7.713345 32 H 6.750059 7.912170 7.014550 8.774497 7.084395 33 H 5.677943 7.566274 7.154224 11.183169 8.003304 34 H 2.417685 4.136964 3.113552 7.022925 3.710321 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611522 2.942011 37 H 4.824541 2.747034 2.727877 4.584582 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175030 5.882362 4.631274 2.673416 3.409659 40 H 3.766224 4.026585 2.681057 4.593855 2.152746 41 H 4.889910 7.112157 6.239022 9.652585 6.843386 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763866 8.638428 13.543824 9.826005 44 H 3.362196 5.082805 4.954856 9.800186 6.064197 45 H 2.556705 3.870143 3.483918 8.044575 4.413741 46 H 2.756317 4.798898 4.170232 8.520045 5.051938 47 H 2.703362 4.533275 4.421755 9.433928 5.597704 48 H 3.435156 5.727175 5.397663 10.191039 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969143 9.001212 8.951524 7.851805 6.651556 27 C 8.629592 9.523771 9.272716 8.061641 6.992790 28 C 10.015897 10.908206 10.631946 9.400220 8.358326 29 C 10.781481 11.774903 11.625484 10.447683 9.322459 30 C 10.267549 11.364197 11.378698 10.293598 9.075441 31 C 8.911681 10.034862 10.111949 9.078055 7.825077 32 H 7.842182 8.271968 7.995006 7.245968 6.760578 33 H 9.008483 9.964297 10.021277 9.128878 8.081759 34 H 5.033268 5.923286 5.770247 4.663012 3.473489 35 H 6.797720 8.063968 8.383912 7.524648 6.151379 36 H 2.939973 4.261397 5.278706 5.289915 4.290120 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177824 8.955701 8.572884 7.310708 6.345532 42 H 11.860124 12.841133 12.662307 11.464751 10.363019 43 H 11.002507 12.152022 12.249442 11.209518 9.957832 44 H 7.009864 8.164848 8.485278 7.726507 6.497981 45 H 5.332703 6.430682 6.739309 6.041331 4.860178 46 H 6.416353 7.395326 7.257586 6.091050 4.863691 47 H 6.811928 7.961163 8.093210 7.110830 5.799069 48 H 7.819023 8.911514 8.890396 7.765939 6.489645 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444984 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397609 1.386460 32 H 5.515604 5.422709 6.202842 6.990176 7.062993 33 H 3.023738 3.494081 3.862127 3.852083 3.419336 34 H 3.192816 3.612047 4.998759 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101103 36 H 7.271918 8.291043 9.587809 10.018605 9.198272 37 H 8.272844 9.075243 10.448476 11.099856 10.460989 38 H 9.976817 10.542768 11.928128 12.766029 12.311013 39 H 8.078105 8.101659 9.384538 10.524611 10.513288 40 H 5.842165 6.070922 7.414447 8.425309 8.267182 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973920 4.903730 4.955805 4.027121 45 H 3.453104 4.465717 5.684368 6.108043 5.412634 46 H 3.330244 3.685956 4.787266 5.492689 5.259209 47 H 4.009711 4.749339 5.680516 6.003724 5.435134 48 H 2.665280 3.207408 3.967527 4.284910 3.887963 31 32 33 34 35 31 C 0.000000 32 H 6.375224 0.000000 33 H 2.970130 4.162347 0.000000 34 H 4.428717 4.969352 4.922933 0.000000 35 H 2.821327 7.100269 4.720831 3.481761 0.000000 36 H 7.828068 8.716041 8.491605 5.176624 5.218848 37 H 9.081412 8.303412 9.184928 5.562257 6.814873 38 H 10.966979 9.020353 10.801497 6.945596 8.936784 39 H 9.376409 7.299068 9.407871 4.962565 8.061065 40 H 7.074986 6.415051 7.504537 2.705032 5.604119 41 H 3.371173 5.063781 4.074908 3.175280 4.530896 42 H 3.392059 7.749094 4.614302 6.934010 6.070669 43 H 2.137670 7.868353 3.948382 6.553170 4.571866 44 H 2.794453 5.162731 2.689589 3.640506 2.568624 45 H 4.095213 4.609903 3.795319 2.551382 3.053842 46 H 4.260974 7.304637 6.152212 2.619822 3.063715 47 H 4.434542 8.526436 6.747279 3.867972 2.518159 48 H 3.081183 7.766459 5.620241 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324930 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756828 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734835 9.995724 7.248841 5.381717 42 H 11.086742 12.184390 13.836707 11.499539 9.446290 43 H 9.712742 11.112637 13.068061 11.481081 9.189790 44 H 5.969002 7.012563 8.966076 8.252769 6.073894 45 H 4.769165 5.426181 7.242983 6.626402 4.572921 46 H 5.815106 6.862367 8.426548 6.310643 3.969461 47 H 5.433233 7.012669 8.901408 7.516283 5.117780 48 H 6.732365 8.112308 9.908606 8.019877 5.635966 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952277 4.506311 0.000000 45 H 4.540445 7.163627 6.065944 1.773424 0.000000 46 H 3.524184 6.456843 6.094365 4.759447 4.398748 47 H 4.917293 6.927233 6.016205 4.914889 4.843464 48 H 3.562544 5.190035 4.588575 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593178804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049204603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000018 -0.000002 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2031 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2609. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3132 1475. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000201 -0.000003122 -0.000001959 2 9 -0.000000302 -0.000001566 -0.000001028 3 9 0.000002285 0.000002845 0.000001297 4 8 0.000000612 0.000000830 0.000000286 5 7 -0.000002097 0.000000479 0.000001076 6 7 -0.000002410 0.000001582 0.000001256 7 7 -0.000002534 0.000002366 0.000002246 8 7 0.000000427 -0.000000948 -0.000000724 9 7 0.000000001 0.000001783 0.000001098 10 6 -0.000002749 0.000002271 0.000002007 11 6 -0.000002480 0.000001067 0.000001486 12 6 -0.000001415 -0.000000321 0.000000077 13 6 0.000000257 -0.000000055 -0.000000126 14 6 0.000000765 -0.000001322 -0.000000968 15 6 0.000002370 -0.000001049 -0.000001200 16 6 0.000000361 -0.000001621 -0.000001155 17 6 -0.000000536 -0.000002666 -0.000001675 18 6 -0.000000004 -0.000001452 -0.000000999 19 6 -0.000000084 0.000001261 0.000000659 20 6 0.000000010 -0.000000833 -0.000000387 21 6 -0.000000773 -0.000001224 -0.000000642 22 6 -0.000000541 -0.000000673 -0.000000306 23 6 0.000000005 0.000000527 0.000000393 24 6 0.000000756 0.000000945 0.000000648 25 6 0.000000798 0.000000265 0.000000028 26 6 0.000000556 0.000000302 -0.000000046 27 6 0.000001207 0.000001392 0.000000710 28 6 0.000001597 0.000001672 0.000000990 29 6 0.000001181 0.000001140 0.000000297 30 6 0.000000421 -0.000000040 -0.000000043 31 6 0.000000004 -0.000000396 -0.000000123 32 1 -0.000003068 0.000003076 0.000002630 33 1 -0.000002355 0.000000843 0.000000938 34 1 0.000000525 0.000000461 0.000000201 35 1 0.000000383 -0.000001958 -0.000001359 36 1 -0.000000713 -0.000003325 -0.000001990 37 1 -0.000001365 -0.000002071 -0.000001067 38 1 -0.000001332 -0.000000912 -0.000000320 39 1 0.000001319 0.000001834 0.000000895 40 1 0.000001305 0.000000652 0.000000103 41 1 0.000001488 0.000001990 0.000000926 42 1 0.000001465 0.000001404 0.000000529 43 1 0.000000210 -0.000000637 -0.000000487 44 1 -0.000001843 -0.000001033 -0.000000260 45 1 -0.000001715 -0.000000635 -0.000000042 46 1 0.000002764 -0.000000369 -0.000000854 47 1 0.000002776 -0.000001897 -0.000001855 48 1 0.000002669 -0.000000863 -0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003325 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000052 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= -3.68D-11 DEPred=-4.56D-12 R= 8.07D+00 Trust test= 8.07D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -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 --- 0.00250 0.00315 0.00335 0.00460 0.00758 Eigenvalues --- 0.00872 0.00992 0.01485 0.01575 0.01654 Eigenvalues --- 0.01809 0.01902 0.02045 0.02064 0.02124 Eigenvalues --- 0.02138 0.02155 0.02171 0.02179 0.02192 Eigenvalues --- 0.02196 0.02205 0.02217 0.02225 0.02231 Eigenvalues --- 0.02238 0.02242 0.02283 0.02288 0.02439 Eigenvalues --- 0.02487 0.02576 0.03179 0.03423 0.04598 Eigenvalues --- 0.04817 0.04868 0.05165 0.05507 0.05549 Eigenvalues --- 0.05641 0.06039 0.06451 0.06698 0.06965 Eigenvalues --- 0.07547 0.08462 0.08489 0.09420 0.12500 Eigenvalues --- 0.15043 0.15655 0.15728 0.15909 0.15991 Eigenvalues --- 0.15998 0.16002 0.16003 0.16006 0.16015 Eigenvalues --- 0.16019 0.16057 0.16141 0.16857 0.18464 Eigenvalues --- 0.19350 0.20182 0.20859 0.22016 0.22138 Eigenvalues --- 0.22657 0.22972 0.23416 0.23644 0.23925 Eigenvalues --- 0.24364 0.24732 0.24923 0.24976 0.25018 Eigenvalues --- 0.25167 0.25514 0.25787 0.25853 0.27065 Eigenvalues --- 0.27971 0.29453 0.30189 0.30366 0.30492 Eigenvalues --- 0.31740 0.33346 0.34400 0.34470 0.34535 Eigenvalues --- 0.34650 0.34702 0.34937 0.34983 0.35306 Eigenvalues --- 0.35360 0.35388 0.35423 0.35434 0.35457 Eigenvalues --- 0.35721 0.35945 0.35978 0.36550 0.37149 Eigenvalues --- 0.40335 0.41269 0.42097 0.42262 0.42315 Eigenvalues --- 0.43060 0.43698 0.45370 0.46214 0.46467 Eigenvalues --- 0.46665 0.46952 0.47040 0.47135 0.47418 Eigenvalues --- 0.47846 0.47945 0.49146 0.49992 0.52225 Eigenvalues --- 0.52848 0.54008 0.54319 0.55878 0.59404 Eigenvalues --- 0.64260 0.67629 1.26216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.25944523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50228911D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 -0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 -0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 -0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 -0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 -0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 0.00000 0.00000 -0.00000 -0.00000 -2.94219 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 0.00000 0.00000 -0.01047 D11 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 -0.00000 -0.00000 -3.05313 D13 0.09609 0.00000 0.00000 -0.00000 -0.00000 0.09609 D14 -1.55951 0.00000 0.00000 0.00001 0.00001 -1.55950 D15 2.58406 0.00000 0.00000 0.00001 0.00001 2.58407 D16 0.53483 0.00000 0.00000 0.00001 0.00001 0.53484 D17 1.47346 0.00000 0.00000 0.00001 0.00001 1.47347 D18 -0.66616 0.00000 0.00000 0.00001 0.00001 -0.66615 D19 -2.71539 0.00000 0.00000 0.00001 0.00001 -2.71537 D20 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12923 D22 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D26 -0.00868 -0.00000 0.00000 -0.00000 -0.00000 -0.00869 D27 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D28 0.01488 0.00000 0.00000 0.00000 0.00000 0.01489 D29 -3.13816 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-9.853051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981724 6.703363 2 9 0 -2.019127 10.795478 2.824706 3 9 0 2.458113 9.483331 0.049527 4 8 0 1.048858 8.394394 4.501523 5 7 0 1.084606 11.154927 5.098723 6 7 0 2.103595 10.869116 5.935403 7 7 0 2.711644 12.476444 4.463113 8 7 0 -0.528920 7.361613 6.475421 9 7 0 3.815435 4.270362 11.915543 10 6 0 3.051747 11.688493 5.515759 11 6 0 1.465375 12.105475 4.226610 12 6 0 -0.144993 10.402893 5.142850 13 6 0 -0.085088 9.167211 4.201969 14 6 0 -1.387788 8.320200 4.370312 15 6 0 -1.375311 7.097882 3.445198 16 6 0 -1.519084 7.872600 5.797875 17 6 0 -2.201535 7.295842 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742025 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089549 6.420102 10.051925 22 6 0 0.857736 5.856865 10.892159 23 6 0 2.035655 5.320763 10.350528 24 6 0 2.253386 5.355759 8.965934 25 6 0 1.296606 5.918269 8.134722 26 6 0 0.059698 9.645614 2.766267 27 6 0 1.200300 9.326770 2.029630 28 6 0 1.345776 9.805293 0.735366 29 6 0 0.387846 10.604201 0.126934 30 6 0 -0.755477 10.928779 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022039 11.722460 5.992463 33 1 0 0.810988 12.491647 3.458172 34 1 0 0.855568 7.946880 5.349863 35 1 0 -2.243422 8.954069 4.123285 36 1 0 -2.739600 7.103065 8.977559 37 1 0 -0.985839 6.854452 10.483509 38 1 0 0.697928 5.836716 11.965259 39 1 0 3.166178 4.940330 8.551263 40 1 0 1.456531 5.940791 7.062117 41 1 0 1.970600 8.710541 2.476550 42 1 0 0.536255 10.961497 -0.886372 43 1 0 -1.537082 11.549961 0.426747 44 1 0 -0.973300 11.057945 4.870497 45 1 0 -0.280344 10.077081 6.175392 46 1 0 -0.495810 6.482832 3.648750 47 1 0 -2.271327 6.491204 3.599227 48 1 0 -1.345526 7.410959 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890315 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412412 3.864391 5.493190 2.824618 0.000000 6 N 5.910256 5.165143 6.057196 3.048398 1.349096 7 N 7.602414 5.281119 5.338797 4.407887 2.190356 8 N 2.553866 5.228754 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031489 8.923524 10.065967 10 C 7.191936 5.809733 5.924089 3.986393 2.080445 11 C 6.560651 3.977837 5.030824 3.744487 1.345030 12 C 4.052732 3.006708 5.793418 2.422942 1.442018 13 C 4.016825 2.878996 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900256 2.441304 3.831318 15 C 3.744724 3.804173 5.649433 2.945057 5.024435 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299908 9.521807 4.943127 5.870291 18 C 2.541923 6.308949 8.757194 4.029345 5.287235 19 C 8.184715 11.505388 12.141615 7.890482 9.068961 20 C 3.980243 7.582666 9.428238 4.687316 5.980277 21 C 4.700863 8.666019 10.766704 6.000064 6.952081 22 C 6.075454 9.886862 11.544485 6.878649 7.853969 23 C 6.760070 10.151441 11.118276 6.680706 7.907175 24 C 6.290420 9.249843 9.827568 5.533097 7.067653 25 C 4.973107 7.935838 8.912303 4.403716 6.056800 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423440 3.626838 2.351046 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847050 3.620508 2.355493 4.945423 5.050491 30 C 6.924630 2.347068 3.613778 4.796094 4.634356 31 C 5.592080 1.355991 4.072803 3.683832 3.627741 32 H 7.984312 6.884015 6.540493 4.705181 3.122399 33 H 6.735182 3.359735 4.835478 4.234695 2.133798 34 H 4.082473 4.770200 5.746512 0.978423 3.226003 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211837 10.601493 6.004569 6.788778 37 H 4.427233 8.675059 11.297779 6.503505 7.195607 38 H 6.777359 10.748089 12.584941 7.897609 8.693803 39 H 7.115854 9.693483 9.665388 5.728350 7.407712 40 H 4.910987 7.321464 7.920175 3.569734 5.583946 41 H 6.562220 4.515097 2.593322 2.247236 3.692668 42 H 8.885881 4.508840 2.598926 5.990174 6.013274 43 H 7.365882 2.559652 4.513849 5.766150 5.371839 44 H 4.112570 2.312554 6.123378 3.364487 2.072794 45 H 3.470337 3.842728 6.736313 2.720304 2.045497 46 H 4.222265 4.647415 5.539230 2.601402 5.140877 47 H 3.518841 4.380669 6.627277 3.931908 5.938105 48 H 4.645734 3.477143 4.927389 3.335226 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068407 11.139876 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826958 0.000000 11 C 2.203606 1.321642 5.615922 11.226373 2.086229 12 C 2.429332 3.594723 3.342533 9.958026 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703167 6.831419 3.157242 10.328865 6.705205 16 C 4.703384 6.393436 1.304071 8.880263 5.960966 17 C 5.984669 7.994713 2.304952 7.760335 7.305164 18 C 5.194356 7.310560 1.376132 6.856445 6.497375 19 C 8.138201 10.270222 6.471681 1.163244 8.984142 20 C 5.559808 7.790012 2.454844 5.389723 6.779429 21 C 6.445879 8.704067 3.724362 4.831495 7.628924 22 C 7.158509 9.412143 4.867716 3.508887 8.229656 23 C 7.090991 9.290984 5.075290 2.592341 8.059492 24 C 6.293144 8.437390 4.238790 3.509740 7.255661 25 C 5.477145 7.648053 2.858158 4.832670 6.575331 26 C 3.964581 4.233876 4.395560 11.256471 4.548123 27 C 4.295327 4.257517 5.159176 11.407781 4.599857 28 C 5.361567 4.785055 6.514160 12.717351 5.413773 29 C 6.062367 5.263819 7.187358 13.814383 6.108313 30 C 5.833137 5.240330 6.663799 13.698328 6.068679 31 C 4.854139 4.745710 5.331747 12.485015 5.339369 32 H 2.100447 2.150474 6.321507 9.521519 1.081604 33 H 3.231117 2.150031 6.100523 12.171415 3.146382 34 H 3.231082 4.974766 1.877824 8.086145 4.341703 35 H 5.084067 6.088948 3.317827 10.925481 6.120038 36 H 6.847948 8.886478 3.348828 7.721686 8.157812 37 H 6.807892 9.029028 4.065804 5.637417 8.021758 38 H 7.978729 10.218769 5.828276 3.489238 9.021076 39 H 6.566758 8.585603 4.881135 3.491242 7.400343 40 H 5.096720 7.144570 2.510968 5.648938 6.162143 41 H 4.079313 4.321760 4.904913 10.593072 4.390201 42 H 7.000122 5.970291 8.263761 14.812607 6.916900 43 H 6.638025 5.933152 7.425974 14.616238 6.853800 44 H 3.261436 3.969499 4.054149 10.892012 4.124919 45 H 2.523505 4.200100 2.743277 9.134698 3.759600 46 H 5.587949 6.846484 2.960307 9.582365 6.570372 47 H 6.615420 7.835777 3.473628 10.542387 7.682449 48 H 6.030450 6.810521 4.158382 11.272828 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742310 2.545382 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160554 4.732102 4.781803 3.914735 4.692341 18 C 6.613921 4.330551 4.227248 3.662228 4.346128 19 C 10.268396 8.882164 8.852262 8.889932 9.229544 20 C 7.312347 5.297711 5.226335 4.916486 5.464771 21 C 8.287071 6.321765 6.462865 6.129969 6.764718 22 C 9.156631 7.397728 7.523693 7.324266 7.872982 23 C 9.157505 7.596260 7.556288 7.515288 7.904202 24 C 8.284975 6.770654 6.533835 6.570069 6.832347 25 C 7.320064 5.580444 5.285002 5.210184 5.524695 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784423 4.698678 29 C 4.496915 5.048154 4.346782 5.135738 5.139443 30 C 4.208231 4.366492 3.844374 4.425791 4.667766 31 C 3.559315 3.092208 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593404 7.550276 33 H 1.080671 2.848672 3.522507 4.802873 5.820032 34 H 4.350572 2.660071 1.921381 2.476194 3.053747 35 H 4.867978 2.746272 2.170260 1.093125 2.158437 36 H 8.079445 5.685582 5.840667 4.953335 5.698099 37 H 8.528217 6.466923 6.754107 6.299298 7.053281 38 H 9.988644 8.252621 8.483749 8.258397 8.858911 39 H 8.540179 7.240216 6.881396 7.045742 7.166035 40 H 6.785536 5.114569 4.578954 4.582308 4.737118 41 H 3.852731 3.801177 2.722401 3.875238 3.838498 42 H 5.321141 6.093247 5.431090 6.189598 6.110982 43 H 4.874659 5.049287 4.694473 5.099544 5.381285 44 H 2.731126 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982833 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712259 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577051 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200838 7.933889 12.644179 9.045525 31 C 4.513503 6.829045 6.574371 11.408200 7.713343 32 H 6.750061 7.912171 7.014552 8.774499 7.084397 33 H 5.677943 7.566263 7.154218 11.183168 8.003300 34 H 2.417685 4.136964 3.113551 7.022924 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942009 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673415 3.409659 40 H 3.766228 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763863 8.638426 13.543821 9.826003 44 H 3.362191 5.082794 4.954847 9.800176 6.064188 45 H 2.556703 3.870135 3.483910 8.044565 4.413732 46 H 2.756316 4.798900 4.170232 8.520043 5.051937 47 H 2.703364 4.533283 4.421760 9.433930 5.597709 48 H 3.435156 5.727178 5.397663 10.191037 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969129 9.001200 8.951522 7.851815 6.651568 27 C 8.629580 9.523760 9.272715 8.061652 6.992804 28 C 10.015885 10.908194 10.631946 9.400232 8.358340 29 C 10.781468 11.774891 11.625483 10.447694 9.322472 30 C 10.267535 11.364184 11.378695 10.293607 9.075451 31 C 8.911667 10.034849 10.111946 9.078064 7.825087 32 H 7.842155 8.271943 7.995009 7.246002 6.760613 33 H 9.008452 9.964270 10.021275 9.128902 8.081785 34 H 5.033257 5.923277 5.770246 4.663022 3.473502 35 H 6.797715 8.063963 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955691 8.572884 7.310720 6.345546 42 H 11.860111 12.841121 12.662306 11.464762 10.363031 43 H 11.002493 12.152009 12.249439 11.209527 9.957842 44 H 7.009836 8.164823 8.485269 7.726515 6.497992 45 H 5.332673 6.430655 6.739299 6.041340 4.860191 46 H 6.416356 7.395329 7.257585 6.091044 4.863684 47 H 6.811940 7.961174 8.093213 7.110824 5.799062 48 H 7.819025 8.911515 8.890395 7.765935 6.489641 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422692 6.202821 6.990157 7.062979 33 H 3.023752 3.494100 3.862146 3.852097 3.419343 34 H 3.192816 3.612047 4.998759 5.878700 5.632392 35 H 2.761176 4.047408 5.008485 5.061357 4.101103 36 H 7.271917 8.291043 9.587809 10.018605 9.198270 37 H 8.272821 9.075221 10.448454 11.099833 10.460964 38 H 9.976798 10.542750 11.928110 12.766010 12.310993 39 H 8.078124 8.101681 9.384560 10.524632 10.513307 40 H 5.842189 6.070949 7.414473 8.425333 8.267204 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027121 45 H 3.453104 4.465715 5.684366 6.108043 5.412634 46 H 3.330249 3.685963 4.787274 5.492698 5.259215 47 H 4.009713 4.749343 5.680520 6.003729 5.435137 48 H 2.665282 3.207410 3.967532 4.284916 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375214 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428717 4.969354 4.922945 0.000000 35 H 2.821326 7.100269 4.720831 3.481762 0.000000 36 H 7.828066 8.716041 8.491591 5.176624 5.218849 37 H 9.081387 8.303363 9.184874 5.562239 6.814863 38 H 10.966959 9.020310 10.801455 6.945582 8.936777 39 H 9.376426 7.299126 9.407916 4.962582 8.061071 40 H 7.075008 6.415113 7.504589 2.705062 5.604126 41 H 3.371173 5.063763 4.074929 3.175280 4.530897 42 H 3.392059 7.749072 4.614314 6.934011 6.070670 43 H 2.137670 7.868340 3.948384 6.553170 4.571866 44 H 2.794453 5.162732 2.689582 3.640505 2.568624 45 H 4.095214 4.609906 3.795316 2.551382 3.053846 46 H 4.260979 7.304632 6.152227 2.619818 3.063715 47 H 4.434544 8.526434 6.747286 3.867970 2.518158 48 H 3.081187 7.766450 5.620253 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324946 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303758 4.963535 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734815 9.995707 7.248864 5.381747 42 H 11.086742 12.184366 13.836688 11.499561 9.446315 43 H 9.712740 11.112612 13.068041 11.481099 9.189811 44 H 5.968990 7.012518 8.966041 8.252789 6.073923 45 H 4.769156 5.426134 7.242946 6.626423 4.572953 46 H 5.815108 6.862373 8.426553 6.310634 3.969448 47 H 5.433241 7.012687 8.901423 7.516272 5.117762 48 H 6.732370 8.112310 9.908609 8.019872 5.635959 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506312 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524191 6.456852 6.094370 4.759446 4.398747 47 H 4.917296 6.927238 6.016208 4.914888 4.843465 48 H 3.562545 5.190041 4.588581 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595584652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051610369 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000027 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3194 2703. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2953 2747. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000334 -0.000003057 -0.000001972 2 9 -0.000000576 -0.000001479 -0.000000804 3 9 0.000002189 0.000002855 0.000001395 4 8 0.000000687 0.000000748 0.000000418 5 7 -0.000002026 0.000000861 0.000000879 6 7 -0.000002219 0.000001346 0.000001526 7 7 -0.000002928 0.000002145 0.000002026 8 7 0.000000321 -0.000000878 -0.000000713 9 7 0.000000099 0.000001713 0.000001180 10 6 -0.000002749 0.000002365 0.000002180 11 6 -0.000002422 0.000001247 0.000001205 12 6 -0.000001430 -0.000000341 0.000000104 13 6 0.000000022 -0.000000145 -0.000000105 14 6 0.000000793 -0.000001234 -0.000001025 15 6 0.000002340 -0.000001097 -0.000001246 16 6 0.000000577 -0.000001749 -0.000001087 17 6 -0.000000345 -0.000002684 -0.000001601 18 6 0.000000096 -0.000001509 -0.000001075 19 6 -0.000000111 0.000001289 0.000000664 20 6 -0.000000009 -0.000000806 -0.000000607 21 6 -0.000000763 -0.000001257 -0.000000631 22 6 -0.000000775 -0.000000596 -0.000000196 23 6 0.000000145 0.000000451 0.000000388 24 6 0.000000746 0.000001001 0.000000476 25 6 0.000000699 0.000000358 0.000000040 26 6 0.000000526 0.000000262 0.000000128 27 6 0.000001251 0.000001401 0.000000596 28 6 0.000001411 0.000001881 0.000000710 29 6 0.000001206 0.000001015 0.000000530 30 6 0.000000605 -0.000000084 -0.000000201 31 6 0.000000314 -0.000000433 -0.000000477 32 1 -0.000003038 0.000003056 0.000002697 33 1 -0.000002253 0.000000781 0.000001067 34 1 0.000000578 0.000000471 0.000000169 35 1 0.000000377 -0.000001959 -0.000001356 36 1 -0.000000795 -0.000003311 -0.000001974 37 1 -0.000001392 -0.000002119 -0.000001046 38 1 -0.000001347 -0.000000946 -0.000000323 39 1 0.000001345 0.000001860 0.000000889 40 1 0.000001332 0.000000663 0.000000167 41 1 0.000001530 0.000001958 0.000000970 42 1 0.000001447 0.000001373 0.000000623 43 1 0.000000227 -0.000000652 -0.000000454 44 1 -0.000001835 -0.000001000 -0.000000226 45 1 -0.000001736 -0.000000677 -0.000000057 46 1 0.000002763 -0.000000362 -0.000000855 47 1 0.000002790 -0.000001871 -0.000001842 48 1 0.000002668 -0.000000854 -0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001389 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 0.000000038 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 82 DE= 6.14D-11 DEPred=-9.85D-12 R=-6.23D+00 Trust test=-6.23D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 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 --- 0.00256 0.00296 0.00321 0.00435 0.00784 Eigenvalues --- 0.00866 0.00993 0.01487 0.01578 0.01653 Eigenvalues --- 0.01809 0.01903 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02192 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02243 0.02282 0.02287 0.02444 Eigenvalues --- 0.02486 0.02574 0.03181 0.03423 0.04600 Eigenvalues --- 0.04814 0.04863 0.05161 0.05515 0.05556 Eigenvalues --- 0.05641 0.06039 0.06441 0.06700 0.06937 Eigenvalues --- 0.07635 0.08461 0.08486 0.09428 0.12513 Eigenvalues --- 0.15100 0.15655 0.15753 0.15915 0.15989 Eigenvalues --- 0.15999 0.16002 0.16003 0.16005 0.16015 Eigenvalues --- 0.16020 0.16057 0.16141 0.16881 0.18455 Eigenvalues --- 0.19372 0.20202 0.20786 0.22019 0.22143 Eigenvalues --- 0.22644 0.22974 0.23418 0.23651 0.23920 Eigenvalues --- 0.24373 0.24729 0.24929 0.24974 0.25021 Eigenvalues --- 0.25169 0.25518 0.25775 0.25847 0.27114 Eigenvalues --- 0.27987 0.29457 0.30187 0.30374 0.30495 Eigenvalues --- 0.31762 0.33358 0.34410 0.34470 0.34539 Eigenvalues --- 0.34653 0.34713 0.34938 0.34985 0.35309 Eigenvalues --- 0.35361 0.35388 0.35424 0.35438 0.35457 Eigenvalues --- 0.35724 0.35945 0.35978 0.36562 0.37146 Eigenvalues --- 0.40358 0.41251 0.42059 0.42294 0.42303 Eigenvalues --- 0.43067 0.43823 0.45371 0.46242 0.46509 Eigenvalues --- 0.46649 0.46965 0.47066 0.47134 0.47426 Eigenvalues --- 0.47843 0.47953 0.49227 0.50031 0.52241 Eigenvalues --- 0.52855 0.54005 0.54329 0.55890 0.59434 Eigenvalues --- 0.64372 0.67644 1.26204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.76895726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55978198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 -0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.154904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981724 6.703366 2 9 0 -2.019124 10.795488 2.824708 3 9 0 2.458099 9.483309 0.049517 4 8 0 1.048858 8.394399 4.501524 5 7 0 1.084614 11.154930 5.098719 6 7 0 2.103597 10.869124 5.935409 7 7 0 2.711662 12.476430 4.463101 8 7 0 -0.528919 7.361622 6.475426 9 7 0 3.815435 4.270361 11.915544 10 6 0 3.051755 11.688492 5.515760 11 6 0 1.465393 12.105465 4.226597 12 6 0 -0.144988 10.402902 5.142849 13 6 0 -0.085087 9.167217 4.201970 14 6 0 -1.387789 8.320209 4.370318 15 6 0 -1.375318 7.097891 3.445203 16 6 0 -1.519083 7.872608 5.797880 17 6 0 -2.201536 7.295839 8.059983 18 6 0 -0.887851 7.036261 7.763466 19 6 0 3.017120 4.742024 11.213145 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089570 6.420059 10.051924 22 6 0 0.857715 5.856822 10.892157 23 6 0 2.035655 5.320763 10.350530 24 6 0 2.253408 5.355802 8.965940 25 6 0 1.296626 5.918312 8.134729 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200293 9.326762 2.029626 28 6 0 1.345766 9.805278 0.735359 29 6 0 0.387838 10.604188 0.126928 30 6 0 -0.755481 10.928775 0.851343 31 6 0 -0.898598 10.448956 2.144232 32 1 0 4.022045 11.722460 5.992469 33 1 0 0.811012 12.491631 3.458150 34 1 0 0.855568 7.946887 5.349866 35 1 0 -2.243422 8.954081 4.123293 36 1 0 -2.739604 7.103059 8.977558 37 1 0 -0.985877 6.854373 10.483507 38 1 0 0.697890 5.836638 11.965254 39 1 0 3.166216 4.940407 8.551272 40 1 0 1.456568 5.940866 7.062127 41 1 0 1.970593 8.710531 2.476546 42 1 0 0.536245 10.961479 -0.886380 43 1 0 -1.537084 11.549959 0.426744 44 1 0 -0.973294 11.057956 4.870497 45 1 0 -0.280339 10.077091 6.175392 46 1 0 -0.495817 6.482839 3.648752 47 1 0 -2.271334 6.491214 3.599236 48 1 0 -1.345537 7.410968 2.398312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890322 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412422 3.864391 5.493198 2.824616 0.000000 6 N 5.910262 5.165144 6.057217 3.048404 1.349096 7 N 7.602425 5.281121 5.338801 4.407877 2.190356 8 N 2.553866 5.228755 7.397035 2.729889 4.346032 9 N 9.345299 12.619931 13.031492 8.923527 10.065972 10 C 7.191944 5.809736 5.924109 3.986392 2.080445 11 C 6.560664 3.977837 5.030821 3.744476 1.345030 12 C 4.052743 3.006707 5.793422 2.422942 1.442018 13 C 4.016829 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441304 3.831318 15 C 3.744718 3.804172 5.649424 2.945059 5.024435 16 C 1.735699 4.199169 7.173284 2.923546 4.247553 17 C 1.715163 6.299915 9.521806 4.943129 5.870303 18 C 2.541923 6.308954 8.757193 4.029348 5.287243 19 C 8.184716 11.505392 12.141617 7.890485 9.068966 20 C 3.980243 7.582671 9.428238 4.687318 5.980284 21 C 4.700862 8.666037 10.766719 6.000081 6.952119 22 C 6.075454 9.886878 11.544500 6.878664 7.854003 23 C 6.760071 10.151445 11.118278 6.680709 7.907180 24 C 6.290422 9.249835 9.827554 5.533085 7.067628 25 C 4.973110 7.935828 8.912287 4.403700 6.056771 26 C 5.254108 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351045 2.646226 3.574201 28 C 7.602110 4.082693 1.345856 4.032708 4.574786 29 C 7.847051 3.620508 2.355492 4.945423 5.050498 30 C 6.924632 2.347068 3.613778 4.796094 4.634361 31 C 5.592084 1.355991 4.072802 3.683832 3.627744 32 H 7.984317 6.884018 6.540520 4.705183 3.122399 33 H 6.735197 3.359735 4.835460 4.234679 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.226000 35 H 2.858042 2.264379 6.243399 3.360864 4.107435 36 H 2.451462 7.211844 10.601492 6.004572 6.788793 37 H 4.427231 8.675089 11.297806 6.503533 7.195670 38 H 6.777357 10.748113 12.584964 7.897631 8.693854 39 H 7.115857 9.693465 9.665362 5.728326 7.407664 40 H 4.910992 7.321442 7.920142 3.569697 5.583887 41 H 6.562219 4.515097 2.593321 2.247236 3.692673 42 H 8.885881 4.508840 2.598926 5.990174 6.013281 43 H 7.365886 2.559652 4.513849 5.766150 5.371843 44 H 4.112583 2.312553 6.123383 3.364487 2.072794 45 H 3.470348 3.842727 6.736316 2.720303 2.045497 46 H 4.222261 4.647413 5.539217 2.601403 5.140875 47 H 3.518830 4.380670 6.627267 3.931909 5.938104 48 H 4.645728 3.477141 4.927381 3.335231 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380601 0.000000 9 N 9.068411 11.139874 7.617361 0.000000 10 C 1.321541 1.358160 5.697717 9.826959 0.000000 11 C 2.203607 1.321642 5.615920 11.226374 2.086229 12 C 2.429331 3.594723 3.342535 9.958032 3.465684 13 C 3.269807 4.340609 2.936964 9.934410 4.233515 14 C 4.597419 5.838518 2.467393 10.020242 5.689193 15 C 5.703172 6.831414 3.157244 10.328868 6.705206 16 C 4.703385 6.393436 1.304070 8.880263 5.960966 17 C 5.984677 7.994724 2.304952 7.760336 7.305172 18 C 5.194362 7.310564 1.376132 6.856446 6.497378 19 C 8.138205 10.270221 6.471682 1.163244 8.984142 20 C 5.559813 7.790015 2.454844 5.389724 6.779432 21 C 6.445918 8.704107 3.724367 4.831495 7.628964 22 C 7.158544 9.412178 4.867719 3.508887 8.229692 23 C 7.090996 9.290983 5.075291 2.592341 8.059493 24 C 6.293114 8.437352 4.238787 3.509740 7.255623 25 C 5.477112 7.648013 2.858154 4.832671 6.575291 26 C 3.964590 4.233875 4.395560 11.256474 4.548129 27 C 4.295344 4.257517 5.159174 11.407784 4.599870 28 C 5.361585 4.785059 6.514158 12.717355 5.413790 29 C 6.062382 5.263825 7.187357 13.814386 6.108329 30 C 5.833148 5.240336 6.663799 13.698332 6.068690 31 C 4.854147 4.745712 5.331748 12.485019 5.339376 32 H 2.100447 2.150474 6.321504 9.521517 1.081604 33 H 3.231117 2.150031 6.100521 12.171416 3.146382 34 H 3.231084 4.974756 1.877824 8.086148 4.341700 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847957 8.886493 3.348829 7.721689 8.157823 37 H 6.807956 9.029098 4.065812 5.637415 8.021825 38 H 7.978782 10.218827 5.828280 3.489238 9.021133 39 H 6.566703 8.585535 4.881131 3.491243 7.400276 40 H 5.096653 7.144494 2.510961 5.648938 6.162068 41 H 4.079332 4.321757 4.904911 10.593075 4.390214 42 H 7.000138 5.970299 8.263760 14.812610 6.916917 43 H 6.638033 5.933159 7.425975 14.616242 6.853810 44 H 3.261434 3.969502 4.054152 10.892018 4.124919 45 H 2.523501 4.200100 2.743279 9.134705 3.759597 46 H 5.587955 6.846475 2.960311 9.582369 6.570373 47 H 6.615423 7.835772 3.473627 10.542387 7.682449 48 H 6.030458 6.810517 4.158384 11.272832 6.881269 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322333 1.554270 0.000000 14 C 4.742306 2.545382 1.562945 0.000000 15 C 5.809992 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952895 2.505850 1.501839 2.481117 17 C 7.160568 4.732114 4.781807 3.914735 4.692336 18 C 6.613927 4.330560 4.227252 3.662228 4.346126 19 C 10.268397 8.882171 8.852265 8.889933 9.229547 20 C 7.312352 5.297719 5.226339 4.916487 5.464770 21 C 8.287110 6.321797 6.462883 6.129975 6.764714 22 C 9.156665 7.397756 7.523709 7.324271 7.872979 23 C 9.157507 7.596267 7.556292 7.515290 7.904204 24 C 8.284944 6.770639 6.533824 6.570066 6.832354 25 C 7.320030 5.580425 5.284989 5.210181 5.524702 26 C 3.187384 2.502704 1.520221 2.534737 3.001852 27 C 3.552203 3.558091 2.529177 3.631825 3.688563 28 C 4.182572 4.690998 3.804189 4.784420 4.698670 29 C 4.496915 5.048157 4.346782 5.135735 5.139435 30 C 4.208232 4.366494 3.844375 4.425790 4.667760 31 C 3.559314 3.092208 2.557135 3.118707 3.626214 32 H 3.130730 4.452780 5.157876 6.593405 7.550280 33 H 1.080671 2.848673 3.522497 4.802868 5.820020 34 H 4.350562 2.660070 1.921380 2.476194 3.053750 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079462 5.685595 5.840672 4.953335 5.698092 37 H 8.528283 6.466976 6.754137 6.299308 7.053274 38 H 9.988697 8.252661 8.483772 8.258404 8.858906 39 H 8.540121 7.240184 6.881375 7.045736 7.166045 40 H 6.785469 5.114526 4.578924 4.582300 4.737132 41 H 3.852723 3.801180 2.722402 3.875235 3.838492 42 H 5.321142 6.093249 5.431090 6.189595 6.110974 43 H 4.874662 5.049288 4.694473 5.099543 5.381280 44 H 2.731131 1.090579 2.193338 2.813760 4.227907 45 H 3.310541 1.091154 2.181831 2.751613 4.186710 46 H 5.982822 4.209785 2.771396 2.166148 1.092356 47 H 6.773221 4.712259 3.507699 2.172657 1.092990 48 H 5.769078 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717022 3.032362 2.500799 3.716956 1.403091 22 C 5.971952 4.410328 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148295 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217561 5.716518 10.204965 6.706515 27 C 4.869220 7.215421 6.517949 10.423900 7.311293 28 C 6.129575 8.516499 7.877232 11.756443 8.695977 29 C 6.577049 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200841 7.933891 12.644182 9.045527 31 C 4.513504 6.829049 6.574374 11.408203 7.713346 32 H 6.750060 7.912177 7.014554 8.774498 7.084398 33 H 5.677944 7.566279 7.154226 11.183169 8.003305 34 H 2.417685 4.136966 3.113553 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081030 2.215282 6.611521 2.942011 37 H 4.824542 2.747032 2.727877 4.584581 2.163028 38 H 6.862699 5.078098 4.648515 2.672579 3.409082 39 H 6.175030 5.882363 4.631274 2.673416 3.409659 40 H 3.766225 4.026587 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048372 9.604958 13.828769 10.569448 43 H 6.509403 8.763867 8.638429 13.543825 9.826006 44 H 3.362196 5.082807 4.954856 9.800183 6.064196 45 H 2.556706 3.870149 3.483920 8.044572 4.413741 46 H 2.756317 4.798897 4.170232 8.520047 5.051939 47 H 2.703362 4.533272 4.421754 9.433929 5.597704 48 H 3.435156 5.727173 5.397663 10.191041 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969146 9.001216 8.951525 7.851804 6.651554 27 C 8.629596 9.523775 9.272718 8.061639 6.992788 28 C 10.015901 10.908210 10.631948 9.400219 8.358325 29 C 10.781484 11.774907 11.625486 10.447682 9.322458 30 C 10.267553 11.364200 11.378699 10.293597 9.075439 31 C 8.911685 10.034865 10.111950 9.078054 7.825075 32 H 7.842194 8.271979 7.995008 7.245960 6.760571 33 H 9.008490 9.964303 10.021277 9.128873 8.081753 34 H 5.033273 5.923290 5.770249 4.663011 3.473487 35 H 6.797721 8.063968 8.383912 7.524648 6.151378 36 H 2.939972 4.261396 5.278706 5.289916 4.290122 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177828 8.955705 8.572886 7.310707 6.345530 42 H 11.860128 12.841137 12.662308 11.464750 10.363017 43 H 11.002511 12.152025 12.249443 11.209517 9.957830 44 H 7.009867 8.164850 8.485276 7.726501 6.497976 45 H 5.332708 6.430685 6.739307 6.041325 4.860171 46 H 6.416353 7.395327 7.257589 6.091054 4.863695 47 H 6.811925 7.961161 8.093211 7.110834 5.799073 48 H 7.819023 8.911514 8.890398 7.765942 6.489648 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444984 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397609 1.386460 32 H 5.515603 5.422709 6.202842 6.990176 7.062992 33 H 3.023737 3.494082 3.862129 3.852084 3.419336 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271920 8.291044 9.587809 10.018606 9.198273 37 H 8.272850 9.075249 10.448482 11.099862 10.460995 38 H 9.976822 10.542773 11.928134 12.766035 12.311018 39 H 8.078102 8.101656 9.384535 10.524608 10.513285 40 H 5.842160 6.070917 7.414442 8.425304 8.267178 41 H 2.147055 1.082977 2.149561 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903733 4.955808 4.027124 45 H 3.453105 4.465718 5.684369 6.108045 5.412635 46 H 3.330243 3.685954 4.787263 5.492687 5.259208 47 H 4.009711 4.749337 5.680513 6.003722 5.435133 48 H 2.665280 3.207405 3.967524 4.284908 3.887962 31 32 33 34 35 31 C 0.000000 32 H 6.375223 0.000000 33 H 2.970129 4.162347 0.000000 34 H 4.428717 4.969352 4.922933 0.000000 35 H 2.821327 7.100269 4.720831 3.481761 0.000000 36 H 7.828070 8.716050 8.491611 5.176627 5.218848 37 H 9.081418 8.303431 9.184940 5.562263 6.814874 38 H 10.966983 9.020369 10.801507 6.945601 8.936785 39 H 9.376406 7.299052 9.407862 4.962561 8.061064 40 H 7.074982 6.415034 7.504526 2.705025 5.604118 41 H 3.371173 5.063781 4.074909 3.175279 4.530895 42 H 3.392058 7.749094 4.614304 6.934010 6.070668 43 H 2.137670 7.868352 3.948382 6.553170 4.571867 44 H 2.794455 5.162731 2.689590 3.640505 2.568624 45 H 4.095214 4.609903 3.795320 2.551381 3.053843 46 H 4.260973 7.304636 6.152211 2.619822 3.063714 47 H 4.434542 8.526436 6.747278 3.867972 2.518159 48 H 3.081182 7.766458 5.620240 3.720719 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324927 0.000000 38 H 4.727210 2.463013 0.000000 39 H 6.303769 4.963535 4.307103 0.000000 40 H 4.756830 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734841 9.995730 7.248837 5.381711 42 H 11.086743 12.184396 13.836713 11.499536 9.446286 43 H 9.712744 11.112642 13.068066 11.481078 9.189786 44 H 5.969005 7.012570 8.966080 8.252760 6.073885 45 H 4.769171 5.426191 7.242988 6.626392 4.572910 46 H 5.815104 6.862366 8.426548 6.310648 3.969467 47 H 5.433229 7.012664 8.901405 7.516289 5.117787 48 H 6.732363 8.112307 9.908607 8.019882 5.635970 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461824 5.952281 4.506313 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524181 6.456840 6.094364 4.759447 4.398748 47 H 4.917290 6.927230 6.016205 4.914889 4.843464 48 H 3.562542 5.190032 4.588574 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9591862382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9047888251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000031 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2377. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1393 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2377. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3112 1498. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000126 -0.000003148 -0.000001977 2 9 -0.000000301 -0.000001575 -0.000000993 3 9 0.000002251 0.000002861 0.000001313 4 8 0.000000612 0.000000824 0.000000277 5 7 -0.000002057 0.000000655 0.000000940 6 7 -0.000002330 0.000001576 0.000001399 7 7 -0.000002770 0.000002436 0.000002236 8 7 0.000000450 -0.000000956 -0.000000671 9 7 -0.000000019 0.000001801 0.000001076 10 6 -0.000002710 0.000002128 0.000001995 11 6 -0.000002384 0.000001073 0.000001421 12 6 -0.000001473 -0.000000493 0.000000039 13 6 0.000000298 -0.000000009 -0.000000164 14 6 0.000000760 -0.000001349 -0.000000943 15 6 0.000002394 -0.000001028 -0.000001163 16 6 0.000000253 -0.000001576 -0.000001280 17 6 -0.000000469 -0.000002646 -0.000001722 18 6 -0.000000079 -0.000001495 -0.000000864 19 6 0.000000134 0.000001124 0.000000853 20 6 -0.000000031 -0.000000804 -0.000000408 21 6 -0.000000759 -0.000001223 -0.000000664 22 6 -0.000000594 -0.000000636 -0.000000301 23 6 -0.000000143 0.000000611 0.000000324 24 6 0.000000755 0.000000947 0.000000532 25 6 0.000000800 0.000000250 0.000000059 26 6 0.000000551 0.000000296 0.000000010 27 6 0.000001248 0.000001404 0.000000664 28 6 0.000001629 0.000001635 0.000001035 29 6 0.000001218 0.000001138 0.000000259 30 6 0.000000421 -0.000000021 -0.000000109 31 6 -0.000000033 -0.000000396 -0.000000033 32 1 -0.000003039 0.000003091 0.000002647 33 1 -0.000002319 0.000000809 0.000000989 34 1 0.000000527 0.000000448 0.000000258 35 1 0.000000361 -0.000001930 -0.000001364 36 1 -0.000000675 -0.000003321 -0.000002008 37 1 -0.000001369 -0.000002062 -0.000001068 38 1 -0.000001323 -0.000000915 -0.000000318 39 1 0.000001332 0.000001823 0.000000900 40 1 0.000001304 0.000000653 0.000000072 41 1 0.000001473 0.000002005 0.000000913 42 1 0.000001456 0.000001409 0.000000534 43 1 0.000000197 -0.000000629 -0.000000491 44 1 -0.000001864 -0.000000995 -0.000000327 45 1 -0.000001737 -0.000000646 -0.000000006 46 1 0.000002751 -0.000000372 -0.000000861 47 1 0.000002761 -0.000001912 -0.000001857 48 1 0.000002666 -0.000000860 -0.000001152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001388 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 0.000000052 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= -4.27D-11 DEPred=-1.15D-11 R= 3.70D+00 Trust test= 3.70D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00249 0.00315 0.00337 0.00463 0.00758 Eigenvalues --- 0.00870 0.00992 0.01483 0.01578 0.01653 Eigenvalues --- 0.01809 0.01903 0.02044 0.02064 0.02124 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02231 Eigenvalues --- 0.02238 0.02243 0.02286 0.02287 0.02440 Eigenvalues --- 0.02487 0.02582 0.03181 0.03423 0.04598 Eigenvalues --- 0.04819 0.04871 0.05164 0.05509 0.05550 Eigenvalues --- 0.05641 0.06040 0.06462 0.06697 0.06971 Eigenvalues --- 0.07546 0.08463 0.08484 0.09416 0.12500 Eigenvalues --- 0.15034 0.15654 0.15726 0.15910 0.15990 Eigenvalues --- 0.15999 0.16002 0.16003 0.16006 0.16015 Eigenvalues --- 0.16019 0.16056 0.16137 0.16853 0.18451 Eigenvalues --- 0.19356 0.20182 0.20873 0.22016 0.22135 Eigenvalues --- 0.22663 0.22974 0.23416 0.23648 0.23919 Eigenvalues --- 0.24369 0.24736 0.24920 0.24974 0.25018 Eigenvalues --- 0.25169 0.25513 0.25786 0.25851 0.27083 Eigenvalues --- 0.27974 0.29455 0.30194 0.30363 0.30479 Eigenvalues --- 0.31726 0.33352 0.34400 0.34469 0.34535 Eigenvalues --- 0.34651 0.34704 0.34939 0.34980 0.35308 Eigenvalues --- 0.35360 0.35388 0.35425 0.35435 0.35458 Eigenvalues --- 0.35721 0.35947 0.35979 0.36549 0.37151 Eigenvalues --- 0.40294 0.41241 0.42104 0.42280 0.42320 Eigenvalues --- 0.43050 0.43706 0.45369 0.46223 0.46476 Eigenvalues --- 0.46669 0.46959 0.47049 0.47132 0.47423 Eigenvalues --- 0.47851 0.47946 0.49138 0.50014 0.52207 Eigenvalues --- 0.52849 0.54019 0.54315 0.55871 0.59406 Eigenvalues --- 0.64254 0.67632 1.26201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-4.77199010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49290350D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 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2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 -0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 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0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000027 0.000004 NO Predicted change in Energy=-1.620056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981723 6.703363 2 9 0 -2.019127 10.795478 2.824707 3 9 0 2.458113 9.483332 0.049527 4 8 0 1.048859 8.394394 4.501523 5 7 0 1.084606 11.154927 5.098722 6 7 0 2.103596 10.869117 5.935402 7 7 0 2.711642 12.476447 4.463113 8 7 0 -0.528919 7.361613 6.475421 9 7 0 3.815434 4.270361 11.915543 10 6 0 3.051746 11.688495 5.515758 11 6 0 1.465374 12.105477 4.226611 12 6 0 -0.144993 10.402893 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387788 8.320199 4.370312 15 6 0 -1.375310 7.097881 3.445198 16 6 0 -1.519083 7.872600 5.797875 17 6 0 -2.201534 7.295842 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017119 4.742023 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089548 6.420104 10.051925 22 6 0 0.857737 5.856867 10.892159 23 6 0 2.035654 5.320762 10.350528 24 6 0 2.253385 5.355755 8.965934 25 6 0 1.296604 5.918266 8.134722 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200300 9.326770 2.029630 28 6 0 1.345776 9.805293 0.735366 29 6 0 0.387846 10.604201 0.126934 30 6 0 -0.755477 10.928779 0.851347 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022039 11.722463 5.992461 33 1 0 0.810985 12.491648 3.458173 34 1 0 0.855569 7.946880 5.349864 35 1 0 -2.243421 8.954069 4.123285 36 1 0 -2.739600 7.103065 8.977559 37 1 0 -0.985836 6.854457 10.483510 38 1 0 0.697930 5.836720 11.965260 39 1 0 3.166175 4.940324 8.551262 40 1 0 1.456529 5.940786 7.062116 41 1 0 1.970601 8.710541 2.476550 42 1 0 0.536255 10.961497 -0.886372 43 1 0 -1.537082 11.549960 0.426748 44 1 0 -0.973301 11.057944 4.870497 45 1 0 -0.280344 10.077081 6.175392 46 1 0 -0.495810 6.482831 3.648751 47 1 0 -2.271327 6.491204 3.599226 48 1 0 -1.345525 7.410959 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412412 3.864390 5.493189 2.824619 0.000000 6 N 5.910256 5.165142 6.057195 3.048398 1.349096 7 N 7.602414 5.281118 5.338798 4.407889 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346032 9 N 9.345298 12.619927 13.031490 8.923524 10.065969 10 C 7.191937 5.809732 5.924089 3.986394 2.080445 11 C 6.560651 3.977835 5.030825 3.744489 1.345030 12 C 4.052732 3.006708 5.793418 2.422942 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199165 7.173287 2.923546 4.247551 17 C 1.715163 6.299907 9.521808 4.943127 5.870291 18 C 2.541923 6.308948 8.757194 4.029345 5.287235 19 C 8.184715 11.505388 12.141615 7.890482 9.068963 20 C 3.980243 7.582666 9.428239 4.687316 5.980278 21 C 4.700863 8.666017 10.766704 6.000063 6.952079 22 C 6.075454 9.886860 11.544485 6.878648 7.853969 23 C 6.760070 10.151440 11.118277 6.680706 7.907176 24 C 6.290420 9.249844 9.827569 5.533098 7.067657 25 C 4.973107 7.935838 8.912305 4.403717 6.056803 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423440 3.626838 2.351045 2.646227 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847050 3.620509 2.355493 4.945424 5.050490 30 C 6.924629 2.347068 3.613778 4.796095 4.634355 31 C 5.592079 1.355991 4.072803 3.683832 3.627740 32 H 7.984313 6.884014 6.540493 4.705182 3.122399 33 H 6.735181 3.359733 4.835480 4.234697 2.133798 34 H 4.082473 4.770199 5.746513 0.978423 3.226004 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211836 10.601493 6.004568 6.788778 37 H 4.427233 8.675056 11.297777 6.503503 7.195604 38 H 6.777359 10.748087 12.584940 7.897608 8.693802 39 H 7.115854 9.693483 9.665391 5.728352 7.407716 40 H 4.910986 7.321465 7.920177 3.569737 5.583951 41 H 6.562220 4.515097 2.593322 2.247237 3.692668 42 H 8.885880 4.508840 2.598926 5.990174 6.013273 43 H 7.365881 2.559652 4.513849 5.766150 5.371838 44 H 4.112570 2.312553 6.123378 3.364487 2.072793 45 H 3.470337 3.842728 6.736313 2.720304 2.045498 46 H 4.222265 4.647415 5.539231 2.601402 5.140877 47 H 3.518841 4.380668 6.627277 3.931908 5.938105 48 H 4.645734 3.477143 4.927388 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380607 0.000000 9 N 9.068410 11.139880 7.617360 0.000000 10 C 1.321541 1.358160 5.697721 9.826962 0.000000 11 C 2.203606 1.321642 5.615923 11.226375 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157242 10.328864 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984670 7.994713 2.304952 7.760335 7.305165 18 C 5.194357 7.310561 1.376132 6.856445 6.497376 19 C 8.138203 10.270225 6.471681 1.163244 8.984145 20 C 5.559809 7.790014 2.454844 5.389723 6.779431 21 C 6.445879 8.704066 3.724362 4.831495 7.628924 22 C 7.158509 9.412143 4.867716 3.508887 8.229657 23 C 7.090993 9.290987 5.075290 2.592341 8.059495 24 C 6.293148 8.437396 4.238790 3.509739 7.255666 25 C 5.477149 7.648057 2.858158 4.832670 6.575336 26 C 3.964580 4.233877 4.395560 11.256471 4.548122 27 C 4.295326 4.257518 5.159176 11.407781 4.599857 28 C 5.361566 4.785055 6.514160 12.717352 5.413772 29 C 6.062366 5.263818 7.187358 13.814383 6.108312 30 C 5.833136 5.240329 6.663798 13.698328 6.068678 31 C 4.854138 4.745710 5.331746 12.485015 5.339368 32 H 2.100447 2.150474 6.321509 9.521523 1.081604 33 H 3.231117 2.150031 6.100524 12.171417 3.146382 34 H 3.231082 4.974768 1.877824 8.086145 4.341705 35 H 5.084067 6.088948 3.317827 10.925481 6.120038 36 H 6.847949 8.886478 3.348828 7.721686 8.157813 37 H 6.807890 9.029025 4.065804 5.637417 8.021755 38 H 7.978728 10.218768 5.828275 3.489238 9.021075 39 H 6.566763 8.585611 4.881136 3.491242 7.400351 40 H 5.096726 7.144577 2.510969 5.648938 6.162150 41 H 4.079313 4.321761 4.904913 10.593073 4.390201 42 H 7.000121 5.970291 8.263761 14.812607 6.916899 43 H 6.638023 5.933151 7.425974 14.616238 6.853799 44 H 3.261437 3.969498 4.054148 10.892012 4.124919 45 H 2.523506 4.200100 2.743277 9.134698 3.759600 46 H 5.587950 6.846486 2.960307 9.582364 6.570373 47 H 6.615420 7.835778 3.473628 10.542387 7.682450 48 H 6.030450 6.810521 4.158381 11.272827 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160554 4.732102 4.781803 3.914735 4.692341 18 C 6.613921 4.330551 4.227248 3.662228 4.346128 19 C 10.268398 8.882165 8.852261 8.889932 9.229544 20 C 7.312348 5.297711 5.226335 4.916486 5.464771 21 C 8.287070 6.321764 6.462863 6.129969 6.764718 22 C 9.156630 7.397727 7.523692 7.324266 7.872982 23 C 9.157507 7.596261 7.556288 7.515288 7.904202 24 C 8.284979 6.770656 6.533836 6.570069 6.832346 25 C 7.320068 5.580446 5.285003 5.210185 5.524695 26 C 3.187390 2.502702 1.520221 2.534739 3.001855 27 C 3.552210 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784423 4.698678 29 C 4.496915 5.048154 4.346782 5.135737 5.139443 30 C 4.208230 4.366492 3.844374 4.425791 4.667765 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522508 4.802873 5.820032 34 H 4.350573 2.660071 1.921381 2.476194 3.053747 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079445 5.685582 5.840667 4.953336 5.698099 37 H 8.528213 6.466921 6.754105 6.299297 7.053281 38 H 9.988642 8.252619 8.483747 8.258397 8.858911 39 H 8.540184 7.240219 6.881398 7.045742 7.166034 40 H 6.785542 5.114572 4.578956 4.582308 4.737117 41 H 3.852733 3.801177 2.722401 3.875239 3.838499 42 H 5.321141 6.093246 5.431090 6.189597 6.110982 43 H 4.874659 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982834 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717579 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976825 8.524915 12.813362 9.496713 30 C 5.864424 8.200837 7.933888 12.644179 9.045524 31 C 4.513502 6.829044 6.574370 11.408200 7.713342 32 H 6.750062 7.912172 7.014553 8.774504 7.084400 33 H 5.677943 7.566262 7.154218 11.183170 8.003300 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673415 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763862 8.638425 13.543821 9.826003 44 H 3.362191 5.082793 4.954846 9.800177 6.064188 45 H 2.556703 3.870134 3.483910 8.044565 4.413732 46 H 2.756316 4.798900 4.170232 8.520042 5.051937 47 H 2.703364 4.533283 4.421760 9.433930 5.597709 48 H 3.435156 5.727178 5.397663 10.191036 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969128 9.001199 8.951522 7.851816 6.651568 27 C 8.629579 9.523760 9.272715 8.061654 6.992805 28 C 10.015884 10.908194 10.631946 9.400233 8.358341 29 C 10.781467 11.774891 11.625483 10.447695 9.322473 30 C 10.267534 11.364183 11.378695 10.293608 9.075452 31 C 8.911666 10.034848 10.111946 9.078065 7.825087 32 H 7.842155 8.271944 7.995013 7.246008 6.760619 33 H 9.008450 9.964269 10.021276 9.128906 8.081788 34 H 5.033256 5.923276 5.770246 4.663023 3.473503 35 H 6.797715 8.063963 8.383911 7.524651 6.151383 36 H 2.939979 4.261400 5.278702 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955691 8.572885 7.310722 6.345548 42 H 11.860110 12.841121 12.662306 11.464763 10.363032 43 H 11.002492 12.152008 12.249439 11.209528 9.957842 44 H 7.009834 8.164822 8.485270 7.726517 6.497994 45 H 5.332672 6.430654 6.739300 6.041342 4.860193 46 H 6.416356 7.395329 7.257584 6.091043 4.863684 47 H 6.811941 7.961174 8.093213 7.110823 5.799061 48 H 7.819025 8.911514 8.890394 7.765934 6.489641 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422691 6.202820 6.990156 7.062978 33 H 3.023753 3.494102 3.862147 3.852098 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271916 8.291043 9.587808 10.018604 9.198269 37 H 8.272819 9.075219 10.448452 11.099831 10.460962 38 H 9.976797 10.542749 11.928109 12.766009 12.310992 39 H 8.078126 8.101683 9.384562 10.524634 10.513308 40 H 5.842191 6.070952 7.414475 8.425335 8.267206 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685964 4.787275 5.492698 5.259215 47 H 4.009713 4.749343 5.680520 6.003729 5.435137 48 H 2.665282 3.207410 3.967531 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428717 4.969355 4.922947 0.000000 35 H 2.821326 7.100269 4.720831 3.481762 0.000000 36 H 7.828065 8.716042 8.491590 5.176623 5.218849 37 H 9.081385 8.303361 9.184871 5.562237 6.814863 38 H 10.966958 9.020309 10.801453 6.945580 8.936777 39 H 9.376428 7.299135 9.407921 4.962583 8.061071 40 H 7.075010 6.415121 7.504594 2.705064 5.604126 41 H 3.371173 5.063763 4.074931 3.175281 4.530897 42 H 3.392059 7.749071 4.614315 6.934011 6.070669 43 H 2.137670 7.868338 3.948384 6.553170 4.571865 44 H 2.794453 5.162732 2.689580 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053846 46 H 4.260979 7.304634 6.152229 2.619818 3.063715 47 H 4.434543 8.526435 6.747286 3.867971 2.518158 48 H 3.081187 7.766450 5.620254 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324947 0.000000 38 H 4.727219 2.463015 0.000000 39 H 6.303757 4.963535 4.307103 0.000000 40 H 4.756817 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734814 9.995706 7.248866 5.381749 42 H 11.086742 12.184364 13.836687 11.499563 9.446316 43 H 9.712739 11.112609 13.068039 11.481100 9.189812 44 H 5.968990 7.012516 8.966039 8.252792 6.073925 45 H 4.769155 5.426131 7.242944 6.626426 4.572957 46 H 5.815108 6.862373 8.426553 6.310633 3.969446 47 H 5.433242 7.012688 8.901424 7.516270 5.117760 48 H 6.732370 8.112310 9.908608 8.019871 5.635958 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506311 0.000000 45 H 4.540442 7.163626 6.065944 1.773425 0.000000 46 H 3.524192 6.456852 6.094370 4.759446 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190041 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595484026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051509741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000032 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3617 722. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000265 -0.000003086 -0.000001909 2 9 -0.000000538 -0.000001484 -0.000000865 3 9 0.000002226 0.000002846 0.000001367 4 8 0.000000694 0.000000765 0.000000391 5 7 -0.000002065 0.000000770 0.000000956 6 7 -0.000002269 0.000001382 0.000001456 7 7 -0.000002788 0.000002157 0.000002042 8 7 0.000000429 -0.000000898 -0.000000829 9 7 0.000000040 0.000001747 0.000001130 10 6 -0.000002777 0.000002400 0.000002158 11 6 -0.000002449 0.000001195 0.000001278 12 6 -0.000001401 -0.000000296 0.000000101 13 6 0.000000016 -0.000000137 -0.000000113 14 6 0.000000818 -0.000001240 -0.000001033 15 6 0.000002325 -0.000001088 -0.000001250 16 6 0.000000468 -0.000001715 -0.000001099 17 6 -0.000000435 -0.000002663 -0.000001654 18 6 -0.000000003 -0.000001501 -0.000000933 19 6 0.000000020 0.000001215 0.000000774 20 6 0.000000016 -0.000000809 -0.000000584 21 6 -0.000000783 -0.000001258 -0.000000614 22 6 -0.000000816 -0.000000576 -0.000000201 23 6 0.000000105 0.000000474 0.000000348 24 6 0.000000766 0.000000994 0.000000465 25 6 0.000000720 0.000000361 0.000000011 26 6 0.000000553 0.000000253 0.000000083 27 6 0.000001212 0.000001394 0.000000651 28 6 0.000001422 0.000001864 0.000000746 29 6 0.000001202 0.000001034 0.000000494 30 6 0.000000562 -0.000000081 -0.000000143 31 6 0.000000285 -0.000000427 -0.000000450 32 1 -0.000003047 0.000003053 0.000002683 33 1 -0.000002279 0.000000809 0.000001034 34 1 0.000000566 0.000000477 0.000000156 35 1 0.000000390 -0.000001973 -0.000001345 36 1 -0.000000782 -0.000003304 -0.000001992 37 1 -0.000001374 -0.000002123 -0.000001050 38 1 -0.000001340 -0.000000942 -0.000000301 39 1 0.000001356 0.000001848 0.000000885 40 1 0.000001332 0.000000655 0.000000158 41 1 0.000001530 0.000001958 0.000000966 42 1 0.000001450 0.000001379 0.000000607 43 1 0.000000228 -0.000000650 -0.000000460 44 1 -0.000001831 -0.000001010 -0.000000201 45 1 -0.000001723 -0.000000672 -0.000000065 46 1 0.000002773 -0.000000365 -0.000000850 47 1 0.000002795 -0.000001872 -0.000001843 48 1 0.000002668 -0.000000859 -0.000001155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001388 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 0.000000030 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= 2.64D-11 DEPred=-1.62D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00255 0.00306 0.00322 0.00440 0.00780 Eigenvalues --- 0.00867 0.00992 0.01485 0.01578 0.01653 Eigenvalues --- 0.01809 0.01903 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02243 0.02284 0.02287 0.02443 Eigenvalues --- 0.02487 0.02580 0.03181 0.03424 0.04600 Eigenvalues --- 0.04815 0.04865 0.05163 0.05514 0.05553 Eigenvalues --- 0.05640 0.06040 0.06435 0.06699 0.06936 Eigenvalues --- 0.07615 0.08461 0.08484 0.09426 0.12512 Eigenvalues --- 0.15090 0.15653 0.15759 0.15914 0.15990 Eigenvalues --- 0.15999 0.16002 0.16003 0.16005 0.16015 Eigenvalues --- 0.16020 0.16056 0.16141 0.16888 0.18448 Eigenvalues --- 0.19362 0.20198 0.20801 0.22020 0.22137 Eigenvalues --- 0.22647 0.22977 0.23419 0.23650 0.23916 Eigenvalues --- 0.24380 0.24734 0.24922 0.24975 0.25021 Eigenvalues --- 0.25170 0.25524 0.25773 0.25845 0.27121 Eigenvalues --- 0.27990 0.29455 0.30196 0.30372 0.30502 Eigenvalues --- 0.31784 0.33356 0.34405 0.34470 0.34536 Eigenvalues --- 0.34653 0.34707 0.34939 0.34988 0.35309 Eigenvalues --- 0.35361 0.35388 0.35423 0.35437 0.35458 Eigenvalues --- 0.35726 0.35946 0.35980 0.36558 0.37153 Eigenvalues --- 0.40314 0.41241 0.42061 0.42301 0.42312 Eigenvalues --- 0.43070 0.43803 0.45371 0.46235 0.46521 Eigenvalues --- 0.46643 0.46965 0.47046 0.47139 0.47424 Eigenvalues --- 0.47847 0.47951 0.49171 0.50032 0.52265 Eigenvalues --- 0.52847 0.54006 0.54318 0.55893 0.59412 Eigenvalues --- 0.64328 0.67654 1.26219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.97919396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55383163D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 -0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 -0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 -0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 -0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 -0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 -0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D12 -3.05314 0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09609 D14 -1.55950 -0.00000 0.00000 -0.00001 -0.00001 -1.55951 D15 2.58407 -0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53484 -0.00000 0.00000 -0.00001 -0.00001 0.53483 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66616 D19 -2.71537 -0.00000 0.00000 -0.00001 -0.00001 -2.71539 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12923 D22 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D25 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 -0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 -3.13816 -0.00000 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-0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000021 0.000004 NO Predicted change in Energy=-8.390011D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981723 6.703365 2 9 0 -2.019125 10.795486 2.824707 3 9 0 2.458102 9.483314 0.049520 4 8 0 1.048857 8.394397 4.501523 5 7 0 1.084613 11.154929 5.098721 6 7 0 2.103597 10.869120 5.935408 7 7 0 2.711659 12.476432 4.463105 8 7 0 -0.528919 7.361620 6.475424 9 7 0 3.815436 4.270364 11.915544 10 6 0 3.051753 11.688490 5.515760 11 6 0 1.465389 12.105467 4.226601 12 6 0 -0.144989 10.402899 5.142849 13 6 0 -0.085088 9.167216 4.201970 14 6 0 -1.387789 8.320206 4.370316 15 6 0 -1.375317 7.097888 3.445202 16 6 0 -1.519083 7.872606 5.797878 17 6 0 -2.201537 7.295839 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017121 4.742026 11.213144 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089565 6.420069 10.051924 22 6 0 0.857720 5.856833 10.892157 23 6 0 2.035656 5.320765 10.350529 24 6 0 2.253403 5.355793 8.965939 25 6 0 1.296621 5.918302 8.134727 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200294 9.326764 2.029627 28 6 0 1.345769 9.805282 0.735361 29 6 0 0.387840 10.604192 0.126929 30 6 0 -0.755480 10.928776 0.851344 31 6 0 -0.898598 10.448956 2.144232 32 1 0 4.022044 11.722456 5.992467 33 1 0 0.811006 12.491635 3.458157 34 1 0 0.855568 7.946885 5.349865 35 1 0 -2.243422 8.954078 4.123291 36 1 0 -2.739604 7.103059 8.977558 37 1 0 -0.985869 6.854392 10.483507 38 1 0 0.697899 5.836657 11.965255 39 1 0 3.166208 4.940391 8.551269 40 1 0 1.456560 5.940849 7.062124 41 1 0 1.970594 8.710533 2.476547 42 1 0 0.536247 10.961484 -0.886378 43 1 0 -1.537083 11.549960 0.426745 44 1 0 -0.973295 11.057953 4.870497 45 1 0 -0.280340 10.077088 6.175392 46 1 0 -0.495816 6.482837 3.648751 47 1 0 -2.271333 6.491212 3.599234 48 1 0 -1.345535 7.410966 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890321 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241398 4.795002 0.000000 5 N 5.412420 3.864391 5.493196 2.824616 0.000000 6 N 5.910260 5.165144 6.057211 3.048402 1.349096 7 N 7.602423 5.281121 5.338800 4.407879 2.190356 8 N 2.553866 5.228755 7.397035 2.729889 4.346031 9 N 9.345299 12.619930 13.031490 8.923526 10.065968 10 C 7.191942 5.809735 5.924104 3.986391 2.080445 11 C 6.560661 3.977838 5.030822 3.744478 1.345030 12 C 4.052741 3.006708 5.793421 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900253 2.441304 3.831318 15 C 3.744719 3.804173 5.649426 2.945059 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247552 17 C 1.715163 6.299913 9.521807 4.943129 5.870300 18 C 2.541923 6.308953 8.757193 4.029347 5.287240 19 C 8.184716 11.505391 12.141616 7.890484 9.068963 20 C 3.980243 7.582670 9.428238 4.687318 5.980281 21 C 4.700862 8.666033 10.766716 6.000077 6.952108 22 C 6.075454 9.886874 11.544496 6.878660 7.853993 23 C 6.760071 10.151444 11.118277 6.680708 7.907177 24 C 6.290422 9.249837 9.827556 5.533087 7.067632 25 C 4.973109 7.935830 8.912291 4.403703 6.056776 26 C 5.254107 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351045 2.646226 3.574199 28 C 7.602111 4.082693 1.345856 4.032708 4.574785 29 C 7.847051 3.620508 2.355493 4.945423 5.050496 30 C 6.924632 2.347068 3.613778 4.796094 4.634360 31 C 5.592083 1.355991 4.072802 3.683832 3.627743 32 H 7.984316 6.884018 6.540512 4.705181 3.122399 33 H 6.735194 3.359736 4.835465 4.234684 2.133798 34 H 4.082474 4.770200 5.746511 0.978423 3.226000 35 H 2.858042 2.264379 6.243399 3.360864 4.107435 36 H 2.451462 7.211842 10.601492 6.004571 6.788789 37 H 4.427231 8.675083 11.297799 6.503527 7.195654 38 H 6.777358 10.748107 12.584958 7.897626 8.693840 39 H 7.115856 9.693468 9.665367 5.728331 7.407673 40 H 4.910990 7.321447 7.920150 3.569705 5.583899 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885881 4.508840 2.598926 5.990174 6.013279 43 H 7.365885 2.559652 4.513849 5.766150 5.371843 44 H 4.112581 2.312554 6.123382 3.364487 2.072794 45 H 3.470346 3.842728 6.736315 2.720303 2.045497 46 H 4.222262 4.647414 5.539220 2.601403 5.140876 47 H 3.518832 4.380670 6.627270 3.931909 5.938104 48 H 4.645729 3.477142 4.927383 3.335230 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380602 0.000000 9 N 9.068407 11.139871 7.617361 0.000000 10 C 1.321541 1.358160 5.697717 9.826955 0.000000 11 C 2.203607 1.321642 5.615920 11.226371 2.086229 12 C 2.429331 3.594723 3.342534 9.958029 3.465684 13 C 3.269805 4.340610 2.936964 9.934408 4.233514 14 C 4.597418 5.838519 2.467393 10.020242 5.689193 15 C 5.703170 6.831415 3.157244 10.328868 6.705206 16 C 4.703384 6.393436 1.304071 8.880263 5.960966 17 C 5.984675 7.994721 2.304952 7.760336 7.305170 18 C 5.194360 7.310562 1.376132 6.856446 6.497377 19 C 8.138201 10.270218 6.471682 1.163244 8.984139 20 C 5.559810 7.790013 2.454844 5.389724 6.779429 21 C 6.445907 8.704096 3.724366 4.831495 7.628953 22 C 7.158534 9.412168 4.867718 3.508887 8.229681 23 C 7.090992 9.290981 5.075291 2.592341 8.059490 24 C 6.293118 8.437358 4.238788 3.509740 7.255629 25 C 5.477117 7.648020 2.858155 4.832671 6.575298 26 C 3.964588 4.233875 4.395560 11.256473 4.548127 27 C 4.295339 4.257516 5.159175 11.407782 4.599866 28 C 5.361580 4.785058 6.514159 12.717353 5.413785 29 C 6.062378 5.263824 7.187358 13.814385 6.108325 30 C 5.833145 5.240335 6.663799 13.698330 6.068687 31 C 4.854145 4.745712 5.331747 12.485017 5.339374 32 H 2.100447 2.150474 6.321504 9.521513 1.081604 33 H 3.231117 2.150031 6.100521 12.171413 3.146382 34 H 3.231082 4.974758 1.877824 8.086147 4.341700 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847955 8.886489 3.348829 7.721689 8.157821 37 H 6.807941 9.029080 4.065810 5.637415 8.021809 38 H 7.978768 10.218811 5.828279 3.489238 9.021118 39 H 6.566712 8.585548 4.881132 3.491243 7.400288 40 H 5.096666 7.144510 2.510963 5.648938 6.162082 41 H 4.079326 4.321757 4.904911 10.593074 4.390210 42 H 7.000134 5.970297 8.263760 14.812608 6.916912 43 H 6.638031 5.933158 7.425975 14.616240 6.853808 44 H 3.261435 3.969501 4.054151 10.892015 4.124919 45 H 2.523502 4.200100 2.743278 9.134701 3.759598 46 H 5.587953 6.846477 2.960310 9.582369 6.570372 47 H 6.615421 7.835773 3.473628 10.542388 7.682449 48 H 6.030456 6.810518 4.158384 11.272832 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501838 2.481117 17 C 7.160564 4.732111 4.781806 3.914735 4.692337 18 C 6.613925 4.330557 4.227251 3.662228 4.346127 19 C 10.268394 8.882168 8.852264 8.889933 9.229547 20 C 7.312349 5.297717 5.226338 4.916487 5.464771 21 C 8.287099 6.321789 6.462878 6.129974 6.764715 22 C 9.156655 7.397749 7.523704 7.324270 7.872980 23 C 9.157504 7.596264 7.556290 7.515289 7.904205 24 C 8.284949 6.770641 6.533826 6.570067 6.832353 25 C 7.320037 5.580428 5.284992 5.210182 5.524701 26 C 3.187385 2.502703 1.520221 2.534738 3.001853 27 C 3.552204 3.558090 2.529177 3.631826 3.688565 28 C 4.182573 4.690998 3.804189 4.784421 4.698672 29 C 4.496915 5.048156 4.346782 5.135736 5.139438 30 C 4.208232 4.366493 3.844375 4.425790 4.667762 31 C 3.559315 3.092208 2.557135 3.118707 3.626215 32 H 3.130729 4.452780 5.157875 6.593404 7.550278 33 H 1.080671 2.848673 3.522500 4.802869 5.820024 34 H 4.350564 2.660070 1.921380 2.476194 3.053749 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079458 5.685592 5.840671 4.953335 5.698094 37 H 8.528267 6.466963 6.754130 6.299306 7.053276 38 H 9.988683 8.252651 8.483766 8.258403 8.858907 39 H 8.540132 7.240190 6.881379 7.045737 7.166043 40 H 6.785483 5.114535 4.578930 4.582302 4.737129 41 H 3.852725 3.801179 2.722401 3.875236 3.838494 42 H 5.321142 6.093249 5.431090 6.189596 6.110976 43 H 4.874662 5.049288 4.694473 5.099544 5.381281 44 H 2.731130 1.090579 2.193338 2.813760 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982825 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976826 8.524917 12.813363 9.496714 30 C 5.864424 8.200841 7.933891 12.644181 9.045527 31 C 4.513504 6.829048 6.574374 11.408202 7.713345 32 H 6.750060 7.912176 7.014552 8.774494 7.084396 33 H 5.677944 7.566275 7.154223 11.183167 8.003303 34 H 2.417685 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611521 2.942011 37 H 4.824541 2.747034 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026585 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239022 9.652585 6.843387 42 H 7.644922 10.048372 9.604958 13.828768 10.569448 43 H 6.509403 8.763867 8.638428 13.543823 9.826005 44 H 3.362195 5.082804 4.954854 9.800180 6.064194 45 H 2.556705 3.870145 3.483917 8.044568 4.413738 46 H 2.756317 4.798898 4.170233 8.520047 5.051939 47 H 2.703362 4.533275 4.421756 9.433930 5.597706 48 H 3.435156 5.727174 5.397663 10.191041 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969142 9.001212 8.951524 7.851806 6.651557 27 C 8.629592 9.523771 9.272716 8.061642 6.992792 28 C 10.015897 10.908206 10.631947 9.400221 8.358328 29 C 10.781480 11.774903 11.625485 10.447684 9.322461 30 C 10.267549 11.364196 11.378697 10.293599 9.075442 31 C 8.911681 10.034861 10.111948 9.078056 7.825078 32 H 7.842183 8.271968 7.995005 7.245966 6.760578 33 H 9.008480 9.964294 10.021275 9.128878 8.081759 34 H 5.033269 5.923287 5.770248 4.663013 3.473490 35 H 6.797720 8.063967 8.383912 7.524649 6.151379 36 H 2.939974 4.261398 5.278706 5.289915 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177825 8.955702 8.572885 7.310709 6.345533 42 H 11.860124 12.841133 12.662307 11.464752 10.363020 43 H 11.002507 12.152022 12.249442 11.209519 9.957833 44 H 7.009859 8.164843 8.485273 7.726503 6.497979 45 H 5.332699 6.430677 6.739304 6.041327 4.860174 46 H 6.416354 7.395328 7.257589 6.091052 4.863693 47 H 6.811930 7.961165 8.093213 7.110833 5.799071 48 H 7.819024 8.911515 8.890398 7.765941 6.489646 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444984 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515601 5.422704 6.202836 6.990171 7.062989 33 H 3.023742 3.494088 3.862134 3.852089 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101103 36 H 7.271919 8.291044 9.587809 10.018606 9.198272 37 H 8.272844 9.075242 10.448476 11.099855 10.460988 38 H 9.976816 10.542768 11.928128 12.766029 12.311012 39 H 8.078107 8.101661 9.384540 10.524613 10.513289 40 H 5.842166 6.070924 7.414449 8.425311 8.267184 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955807 4.027124 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685956 4.787266 5.492690 5.259210 47 H 4.009711 4.749339 5.680515 6.003724 5.435135 48 H 2.665280 3.207407 3.967526 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375220 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969351 4.922936 0.000000 35 H 2.821327 7.100269 4.720831 3.481761 0.000000 36 H 7.828069 8.716047 8.491606 5.176626 5.218848 37 H 9.081411 8.303414 9.184924 5.562258 6.814872 38 H 10.966977 9.020353 10.801493 6.945596 8.936783 39 H 9.376410 7.299064 9.407872 4.962566 8.061066 40 H 7.074988 6.415049 7.504540 2.705033 5.604120 41 H 3.371173 5.063776 4.074915 3.175279 4.530895 42 H 3.392059 7.749088 4.614308 6.934010 6.070669 43 H 2.137670 7.868349 3.948383 6.553170 4.571867 44 H 2.794455 5.162732 2.689588 3.640505 2.568624 45 H 4.095214 4.609904 3.795319 2.551381 3.053844 46 H 4.260975 7.304634 6.152216 2.619821 3.063714 47 H 4.434543 8.526434 6.747281 3.867972 2.518159 48 H 3.081184 7.766455 5.620244 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324932 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756828 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734835 9.995724 7.248843 5.381719 42 H 11.086743 12.184389 13.836707 11.499541 9.446292 43 H 9.712743 11.112635 13.068060 11.481082 9.189792 44 H 5.969001 7.012558 8.966070 8.252765 6.073893 45 H 4.769167 5.426177 7.242977 6.626397 4.572918 46 H 5.815105 6.862368 8.426550 6.310645 3.969463 47 H 5.433232 7.012670 8.901410 7.516286 5.117782 48 H 6.732365 8.112308 9.908608 8.019880 5.635968 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506313 0.000000 45 H 4.540444 7.163628 6.065946 1.773424 0.000000 46 H 3.524184 6.456843 6.094365 4.759447 4.398747 47 H 4.917292 6.927232 6.016206 4.914889 4.843464 48 H 3.562542 5.190035 4.588576 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593105270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049131107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1103 584. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000180 -0.000003120 -0.000001988 2 9 -0.000000393 -0.000001553 -0.000000907 3 9 0.000002221 0.000002865 0.000001347 4 8 0.000000639 0.000000799 0.000000323 5 7 -0.000002075 0.000000771 0.000000874 6 7 -0.000002243 0.000001470 0.000001498 7 7 -0.000002908 0.000002356 0.000002212 8 7 0.000000434 -0.000000948 -0.000000629 9 7 -0.000000017 0.000001795 0.000001077 10 6 -0.000002691 0.000002195 0.000002006 11 6 -0.000002324 0.000001147 0.000001318 12 6 -0.000001502 -0.000000490 0.000000048 13 6 0.000000237 -0.000000060 -0.000000152 14 6 0.000000778 -0.000001320 -0.000000960 15 6 0.000002379 -0.000001038 -0.000001179 16 6 0.000000284 -0.000001611 -0.000001239 17 6 -0.000000379 -0.000002652 -0.000001715 18 6 -0.000000029 -0.000001528 -0.000000880 19 6 0.000000325 0.000001017 0.000001026 20 6 -0.000000023 -0.000000801 -0.000000457 21 6 -0.000000768 -0.000001205 -0.000000764 22 6 -0.000000805 -0.000000538 -0.000000201 23 6 -0.000000180 0.000000630 0.000000265 24 6 0.000000766 0.000000965 0.000000299 25 6 0.000000687 0.000000308 0.000000062 26 6 0.000000533 0.000000289 0.000000056 27 6 0.000001275 0.000001410 0.000000607 28 6 0.000001555 0.000001710 0.000000948 29 6 0.000001236 0.000001093 0.000000340 30 6 0.000000492 -0.000000035 -0.000000165 31 6 0.000000063 -0.000000412 -0.000000156 32 1 -0.000003043 0.000003079 0.000002665 33 1 -0.000002293 0.000000788 0.000001033 34 1 0.000000542 0.000000443 0.000000249 35 1 0.000000357 -0.000001927 -0.000001370 36 1 -0.000000698 -0.000003316 -0.000002000 37 1 -0.000001354 -0.000002071 -0.000001056 38 1 -0.000001298 -0.000000923 -0.000000284 39 1 0.000001365 0.000001795 0.000000911 40 1 0.000001315 0.000000634 0.000000117 41 1 0.000001484 0.000001996 0.000000928 42 1 0.000001450 0.000001400 0.000000566 43 1 0.000000199 -0.000000634 -0.000000478 44 1 -0.000001868 -0.000000990 -0.000000312 45 1 -0.000001740 -0.000000656 -0.000000009 46 1 0.000002755 -0.000000370 -0.000000860 47 1 0.000002770 -0.000001901 -0.000001855 48 1 0.000002667 -0.000000857 -0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000053 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= -1.68D-11 DEPred=-8.39D-12 R= 2.01D+00 Trust test= 2.01D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -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 0.00316 0.00352 0.00484 0.00753 Eigenvalues --- 0.00871 0.00994 0.01485 0.01578 0.01653 Eigenvalues --- 0.01809 0.01903 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02179 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02231 Eigenvalues --- 0.02239 0.02243 0.02287 0.02288 0.02440 Eigenvalues --- 0.02488 0.02586 0.03182 0.03424 0.04598 Eigenvalues --- 0.04819 0.04878 0.05165 0.05508 0.05548 Eigenvalues --- 0.05641 0.06041 0.06467 0.06693 0.06957 Eigenvalues --- 0.07499 0.08460 0.08476 0.09415 0.12497 Eigenvalues --- 0.15029 0.15631 0.15734 0.15909 0.15990 Eigenvalues --- 0.15998 0.16002 0.16003 0.16005 0.16016 Eigenvalues --- 0.16019 0.16056 0.16138 0.16861 0.18450 Eigenvalues --- 0.19345 0.20174 0.20899 0.22014 0.22138 Eigenvalues --- 0.22676 0.22975 0.23417 0.23649 0.23914 Eigenvalues --- 0.24375 0.24737 0.24919 0.24974 0.25017 Eigenvalues --- 0.25170 0.25511 0.25778 0.25846 0.27104 Eigenvalues --- 0.27946 0.29454 0.30204 0.30359 0.30478 Eigenvalues --- 0.31714 0.33349 0.34395 0.34468 0.34534 Eigenvalues --- 0.34650 0.34700 0.34940 0.34978 0.35306 Eigenvalues --- 0.35360 0.35388 0.35422 0.35435 0.35457 Eigenvalues --- 0.35723 0.35947 0.35978 0.36550 0.37152 Eigenvalues --- 0.40353 0.41261 0.42070 0.42293 0.42334 Eigenvalues --- 0.43066 0.43743 0.45371 0.46201 0.46484 Eigenvalues --- 0.46621 0.46958 0.47022 0.47134 0.47422 Eigenvalues --- 0.47843 0.47941 0.49095 0.50020 0.52217 Eigenvalues --- 0.52842 0.54016 0.54311 0.55869 0.59393 Eigenvalues --- 0.64242 0.67634 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.60076582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47393153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 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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=-1.820610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995846 7.981727 6.703363 2 9 0 -2.019127 10.795474 2.824706 3 9 0 2.458117 9.483337 0.049529 4 8 0 1.048860 8.394393 4.501524 5 7 0 1.084603 11.154929 5.098722 6 7 0 2.103595 10.869119 5.935400 7 7 0 2.711635 12.476454 4.463113 8 7 0 -0.528919 7.361611 6.475420 9 7 0 3.815432 4.270355 11.915542 10 6 0 3.051742 11.688501 5.515756 11 6 0 1.465367 12.105481 4.226612 12 6 0 -0.144994 10.402892 5.142850 13 6 0 -0.085086 9.167210 4.201969 14 6 0 -1.387787 8.320197 4.370311 15 6 0 -1.375307 7.097879 3.445198 16 6 0 -1.519083 7.872598 5.797874 17 6 0 -2.201533 7.295846 8.059983 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017118 4.742019 11.213142 20 6 0 0.112479 6.452948 8.663844 21 6 0 -0.089542 6.420114 10.051926 22 6 0 0.857741 5.856876 10.892160 23 6 0 2.035653 5.320759 10.350527 24 6 0 2.253378 5.355741 8.965932 25 6 0 1.296598 5.918254 8.134720 26 6 0 0.059700 9.645613 2.766267 27 6 0 1.200303 9.326772 2.029632 28 6 0 1.345779 9.805296 0.735368 29 6 0 0.387848 10.604202 0.126935 30 6 0 -0.755476 10.928778 0.851347 31 6 0 -0.898596 10.448952 2.144233 32 1 0 4.022036 11.722470 5.992458 33 1 0 0.810976 12.491653 3.458176 34 1 0 0.855570 7.946879 5.349864 35 1 0 -2.243421 8.954066 4.123283 36 1 0 -2.739598 7.103071 8.977561 37 1 0 -0.985826 6.854476 10.483511 38 1 0 0.697939 5.836737 11.965261 39 1 0 3.166164 4.940301 8.551260 40 1 0 1.456518 5.940766 7.062114 41 1 0 1.970604 8.710544 2.476552 42 1 0 0.536257 10.961499 -0.886370 43 1 0 -1.537081 11.549959 0.426748 44 1 0 -0.973303 11.057942 4.870498 45 1 0 -0.280344 10.077079 6.175393 46 1 0 -0.495806 6.482829 3.648751 47 1 0 -2.271323 6.491201 3.599225 48 1 0 -1.345520 7.410956 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890311 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412408 3.864389 5.493187 2.824620 0.000000 6 N 5.910254 5.165140 6.057190 3.048398 1.349096 7 N 7.602410 5.281116 5.338797 4.407893 2.190356 8 N 2.553866 5.228752 7.397038 2.729888 4.346034 9 N 9.345298 12.619927 13.031490 8.923524 10.065973 10 C 7.191934 5.809730 5.924084 3.986396 2.080445 11 C 6.560646 3.977833 5.030826 3.744493 1.345030 12 C 4.052728 3.006708 5.793417 2.422943 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985713 5.900256 2.441304 3.831318 15 C 3.744726 3.804172 5.649435 2.945057 5.024436 16 C 1.735699 4.199164 7.173288 2.923546 4.247551 17 C 1.715163 6.299905 9.521808 4.943125 5.870288 18 C 2.541923 6.308947 8.757194 4.029344 5.287235 19 C 8.184715 11.505388 12.141616 7.890482 9.068967 20 C 3.980243 7.582665 9.428239 4.687315 5.980279 21 C 4.700863 8.666013 10.766700 6.000059 6.952073 22 C 6.075454 9.886857 11.544482 6.878645 7.853964 23 C 6.760069 10.151440 11.118277 6.680706 7.907180 24 C 6.290419 9.249846 9.827573 5.533101 7.067667 25 C 4.973106 7.935841 8.912309 4.403721 6.056814 26 C 5.254103 2.376366 3.627590 2.356927 2.961217 27 C 6.423440 3.626838 2.351045 2.646227 3.574193 28 C 7.602110 4.082693 1.345856 4.032708 4.574776 29 C 7.847049 3.620509 2.355493 4.945424 5.050488 30 C 6.924628 2.347068 3.613778 4.796095 4.634353 31 C 5.592077 1.355991 4.072803 3.683832 3.627739 32 H 7.984311 6.884012 6.540486 4.705184 3.122399 33 H 6.735174 3.359731 4.835484 4.234701 2.133798 34 H 4.082472 4.770199 5.746513 0.978423 3.226006 35 H 2.858042 2.264375 6.243401 3.360864 4.107435 36 H 2.451463 7.211833 10.601493 6.004567 6.788774 37 H 4.427233 8.675049 11.297771 6.503496 7.195591 38 H 6.777360 10.748082 12.584935 7.897603 8.693793 39 H 7.115853 9.693489 9.665398 5.728359 7.407733 40 H 4.910985 7.321470 7.920186 3.569747 5.583970 41 H 6.562220 4.515097 2.593322 2.247237 3.692667 42 H 8.885879 4.508840 2.598926 5.990174 6.013270 43 H 7.365879 2.559652 4.513849 5.766150 5.371836 44 H 4.112563 2.312553 6.123378 3.364487 2.072793 45 H 3.470333 3.842728 6.736312 2.720303 2.045498 46 H 4.222268 4.647415 5.539234 2.601402 5.140878 47 H 3.518846 4.380668 6.627278 3.931908 5.938105 48 H 4.645737 3.477143 4.927390 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418638 6.380611 0.000000 9 N 9.068416 11.139889 7.617360 0.000000 10 C 1.321541 1.358160 5.697725 9.826972 0.000000 11 C 2.203607 1.321642 5.615925 11.226382 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269801 4.340616 2.936963 9.934407 4.233514 14 C 4.597417 5.838522 2.467392 10.020240 5.689194 15 C 5.703167 6.831421 3.157241 10.328862 6.705206 16 C 4.703386 6.393438 1.304071 8.880262 5.960969 17 C 5.984669 7.994710 2.304952 7.760335 7.305163 18 C 5.194359 7.310562 1.376132 6.856445 6.497378 19 C 8.138209 10.270234 6.471681 1.163244 8.984154 20 C 5.559812 7.790017 2.454844 5.389723 6.779435 21 C 6.445873 8.704061 3.724361 4.831496 7.628919 22 C 7.158505 9.412140 4.867715 3.508888 8.229654 23 C 7.090999 9.290994 5.075289 2.592341 8.059503 24 C 6.293162 8.437412 4.238790 3.509740 7.255684 25 C 5.477164 7.648073 2.858159 4.832671 6.575353 26 C 3.964577 4.233876 4.395560 11.256471 4.548120 27 C 4.295322 4.257518 5.159176 11.407781 4.599854 28 C 5.361561 4.785054 6.514160 12.717352 5.413768 29 C 6.062361 5.263815 7.187358 13.814384 6.108308 30 C 5.833133 5.240326 6.663798 13.698329 6.068674 31 C 4.854136 4.745707 5.331746 12.485015 5.339365 32 H 2.100447 2.150474 6.321514 9.521535 1.081604 33 H 3.231117 2.150031 6.100525 12.171423 3.146382 34 H 3.231084 4.974772 1.877824 8.086145 4.341708 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847947 8.886474 3.348828 7.721685 8.157811 37 H 6.807877 9.029011 4.065802 5.637417 8.021742 38 H 7.978720 10.218759 5.828274 3.489238 9.021067 39 H 6.566785 8.585636 4.881136 3.491242 7.400377 40 H 5.096749 7.144602 2.510970 5.648939 6.162176 41 H 4.079308 4.321763 4.904914 10.593073 4.390199 42 H 7.000116 5.970287 8.263761 14.812607 6.916893 43 H 6.638020 5.933147 7.425974 14.616238 6.853795 44 H 3.261437 3.969497 4.054148 10.892014 4.124919 45 H 2.523507 4.200100 2.743278 9.134700 3.759601 46 H 5.587950 6.846489 2.960305 9.582361 6.570375 47 H 6.615420 7.835779 3.473627 10.542385 7.682451 48 H 6.030449 6.810522 4.158380 11.272825 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322341 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505849 1.501838 2.481118 17 C 7.160550 4.732098 4.781801 3.914736 4.692343 18 C 6.613921 4.330549 4.227247 3.662227 4.346128 19 C 10.268404 8.882166 8.852262 8.889931 9.229542 20 C 7.312350 5.297711 5.226334 4.916486 5.464770 21 C 8.287064 6.321757 6.462859 6.129967 6.764719 22 C 9.156626 7.397722 7.523688 7.324265 7.872982 23 C 9.157511 7.596261 7.556288 7.515287 7.904200 24 C 8.284993 6.770662 6.533839 6.570069 6.832343 25 C 7.320080 5.580453 5.285007 5.210185 5.524691 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552211 3.558087 2.529177 3.631829 3.688571 28 C 4.182576 4.690994 3.804189 4.784424 4.698680 29 C 4.496914 5.048153 4.346782 5.135738 5.139444 30 C 4.208228 4.366491 3.844374 4.425791 4.667766 31 C 3.559313 3.092207 2.557135 3.118707 3.626218 32 H 3.130729 4.452781 5.157873 6.593406 7.550277 33 H 1.080671 2.848672 3.522510 4.802873 5.820034 34 H 4.350577 2.660071 1.921381 2.476194 3.053746 35 H 4.867977 2.746272 2.170260 1.093125 2.158437 36 H 8.079440 5.685577 5.840665 4.953336 5.698101 37 H 8.528199 6.466908 6.754098 6.299295 7.053283 38 H 9.988633 8.252611 8.483742 8.258395 8.858911 39 H 8.540205 7.240229 6.881404 7.045743 7.166029 40 H 6.785562 5.114585 4.578964 4.582310 4.737112 41 H 3.852735 3.801176 2.722401 3.875239 3.838500 42 H 5.321139 6.093246 5.431090 6.189598 6.110983 43 H 4.874656 5.049287 4.694473 5.099544 5.381285 44 H 2.731124 1.090579 2.193336 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751615 4.186710 46 H 5.982837 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769086 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942771 3.759971 2.451511 2.424577 25 C 4.148298 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217556 5.716514 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516498 7.877232 11.756441 8.695976 29 C 6.577050 8.976824 8.524915 12.813362 9.496712 30 C 5.864423 8.200836 7.933887 12.644179 9.045524 31 C 4.513501 6.829042 6.574369 11.408200 7.713342 32 H 6.750064 7.912172 7.014556 8.774515 7.084405 33 H 5.677942 7.566257 7.154217 11.183175 8.003301 34 H 2.417685 4.136963 3.113550 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824534 2.747042 2.727876 4.584583 2.163027 38 H 6.862695 5.078104 4.648515 2.672579 3.409082 39 H 6.175034 5.882356 4.631274 2.673416 3.409659 40 H 3.766229 4.026577 2.681055 4.593855 2.152745 41 H 4.889912 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048370 9.604957 13.828767 10.569446 43 H 6.509401 8.763861 8.638424 13.543821 9.826002 44 H 3.362189 5.082788 4.954844 9.800178 6.064186 45 H 2.556703 3.870130 3.483908 8.044566 4.413731 46 H 2.756316 4.798902 4.170232 8.520039 5.051936 47 H 2.703365 4.533286 4.421761 9.433928 5.597708 48 H 3.435156 5.727180 5.397663 10.191034 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430904 1.402046 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969124 9.001196 8.951522 7.851819 6.651572 27 C 8.629575 9.523756 9.272715 8.061657 6.992809 28 C 10.015880 10.908191 10.631946 9.400237 8.358345 29 C 10.781463 11.774887 11.625483 10.447699 9.322476 30 C 10.267530 11.364180 11.378695 10.293611 9.075455 31 C 8.911662 10.034845 10.111946 9.078068 7.825091 32 H 7.842151 8.271942 7.995023 7.246029 6.760638 33 H 9.008444 9.964264 10.021280 9.128917 8.081799 34 H 5.033253 5.923273 5.770245 4.663026 3.473507 35 H 6.797714 8.063962 8.383911 7.524652 6.151384 36 H 2.939980 4.261401 5.278702 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412730 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177809 8.955687 8.572885 7.310726 6.345552 42 H 11.860106 12.841117 12.662306 11.464767 10.363036 43 H 11.002488 12.152005 12.249439 11.209531 9.957845 44 H 7.009827 8.164816 8.485270 7.726522 6.497999 45 H 5.332664 6.430649 6.739300 6.041348 4.860200 46 H 6.416356 7.395328 7.257582 6.091039 4.863679 47 H 6.811944 7.961176 8.093211 7.110819 5.799056 48 H 7.819025 8.911514 8.890392 7.765931 6.489638 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515591 5.422688 6.202814 6.990150 7.062973 33 H 3.023755 3.494107 3.862151 3.852099 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047408 5.008484 5.061356 4.101101 36 H 7.271915 8.291042 9.587808 10.018603 9.198267 37 H 8.272812 9.075212 10.448445 11.099824 10.460955 38 H 9.976792 10.542744 11.928104 12.766003 12.310986 39 H 8.078132 8.101690 9.384569 10.524641 10.513314 40 H 5.842199 6.070960 7.414483 8.425342 8.267213 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330250 3.685966 4.787277 5.492700 5.259217 47 H 4.009713 4.749344 5.680522 6.003730 5.435137 48 H 2.665282 3.207411 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375210 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969358 4.922950 0.000000 35 H 2.821325 7.100269 4.720829 3.481762 0.000000 36 H 7.828063 8.716041 8.491584 5.176622 5.218849 37 H 9.081378 8.303349 9.184856 5.562231 6.814860 38 H 10.966953 9.020302 10.801443 6.945576 8.936776 39 H 9.376434 7.299164 9.407940 4.962589 8.061073 40 H 7.075016 6.415150 7.504612 2.705074 5.604128 41 H 3.371173 5.063760 4.074936 3.175281 4.530897 42 H 3.392059 7.749065 4.614317 6.934011 6.070669 43 H 2.137670 7.868334 3.948382 6.553170 4.571865 44 H 2.794453 5.162732 2.689579 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551382 3.053847 46 H 4.260979 7.304635 6.152232 2.619817 3.063715 47 H 4.434543 8.526436 6.747287 3.867970 2.518158 48 H 3.081187 7.766450 5.620256 3.720713 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324952 0.000000 38 H 4.727221 2.463015 0.000000 39 H 6.303755 4.963536 4.307103 0.000000 40 H 4.756814 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734807 9.995701 7.248874 5.381759 42 H 11.086741 12.184357 13.836681 11.499569 9.446324 43 H 9.712737 11.112602 13.068034 11.481106 9.189819 44 H 5.968984 7.012503 8.966030 8.252801 6.073936 45 H 4.769151 5.426118 7.242936 6.626436 4.572970 46 H 5.815110 6.862374 8.426553 6.310627 3.969439 47 H 5.433246 7.012693 8.901427 7.516263 5.117752 48 H 6.732372 8.112311 9.908608 8.019867 5.635954 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524194 6.456854 6.094371 4.759445 4.398747 47 H 4.917298 6.927238 6.016207 4.914886 4.843466 48 H 3.562546 5.190042 4.588582 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595441294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051466967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000029 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2927 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2253. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000324 -0.000003059 -0.000001923 2 9 -0.000000482 -0.000001497 -0.000000908 3 9 0.000002260 0.000002833 0.000001342 4 8 0.000000699 0.000000788 0.000000396 5 7 -0.000002060 0.000000767 0.000000996 6 7 -0.000002311 0.000001447 0.000001422 7 7 -0.000002707 0.000002232 0.000002036 8 7 0.000000330 -0.000000891 -0.000000801 9 7 0.000000050 0.000001746 0.000001137 10 6 -0.000002790 0.000002326 0.000002164 11 6 -0.000002500 0.000001094 0.000001316 12 6 -0.000001367 -0.000000306 0.000000075 13 6 -0.000000010 -0.000000099 -0.000000121 14 6 0.000000804 -0.000001244 -0.000001026 15 6 0.000002327 -0.000001081 -0.000001243 16 6 0.000000579 -0.000001749 -0.000001067 17 6 -0.000000397 -0.000002687 -0.000001653 18 6 0.000000048 -0.000001475 -0.000000997 19 6 -0.000000080 0.000001269 0.000000688 20 6 -0.000000011 -0.000000798 -0.000000599 21 6 -0.000000748 -0.000001277 -0.000000594 22 6 -0.000000715 -0.000000624 -0.000000229 23 6 0.000000092 0.000000484 0.000000336 24 6 0.000000756 0.000000988 0.000000570 25 6 0.000000748 0.000000340 0.000000046 26 6 0.000000562 0.000000235 0.000000075 27 6 0.000001219 0.000001377 0.000000678 28 6 0.000001433 0.000001842 0.000000795 29 6 0.000001208 0.000001050 0.000000442 30 6 0.000000517 -0.000000070 -0.000000103 31 6 0.000000214 -0.000000400 -0.000000401 32 1 -0.000003033 0.000003062 0.000002678 33 1 -0.000002282 0.000000831 0.000001017 34 1 0.000000557 0.000000467 0.000000148 35 1 0.000000388 -0.000001973 -0.000001347 36 1 -0.000000796 -0.000003307 -0.000001979 37 1 -0.000001390 -0.000002124 -0.000001042 38 1 -0.000001345 -0.000000945 -0.000000323 39 1 0.000001339 0.000001865 0.000000892 40 1 0.000001338 0.000000664 0.000000150 41 1 0.000001523 0.000001962 0.000000956 42 1 0.000001451 0.000001384 0.000000591 43 1 0.000000227 -0.000000649 -0.000000463 44 1 -0.000001838 -0.000001015 -0.000000199 45 1 -0.000001713 -0.000000677 -0.000000079 46 1 0.000002773 -0.000000367 -0.000000851 47 1 0.000002794 -0.000001874 -0.000001843 48 1 0.000002667 -0.000000861 -0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001388 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 0.000000038 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= 5.46D-12 DEPred=-1.82D-11 R=-3.00D-01 Trust test=-3.00D-01 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00307 0.00323 0.00441 0.00780 Eigenvalues --- 0.00866 0.00992 0.01489 0.01580 0.01654 Eigenvalues --- 0.01809 0.01904 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02243 0.02286 0.02288 0.02443 Eigenvalues --- 0.02488 0.02583 0.03181 0.03426 0.04600 Eigenvalues --- 0.04816 0.04869 0.05163 0.05514 0.05552 Eigenvalues --- 0.05640 0.06040 0.06428 0.06700 0.06935 Eigenvalues --- 0.07611 0.08459 0.08484 0.09422 0.12518 Eigenvalues --- 0.15108 0.15637 0.15768 0.15916 0.15990 Eigenvalues --- 0.15998 0.16002 0.16003 0.16006 0.16016 Eigenvalues --- 0.16020 0.16056 0.16144 0.16904 0.18447 Eigenvalues --- 0.19355 0.20198 0.20804 0.22018 0.22136 Eigenvalues --- 0.22647 0.22976 0.23420 0.23649 0.23920 Eigenvalues --- 0.24388 0.24736 0.24923 0.24974 0.25023 Eigenvalues --- 0.25171 0.25521 0.25775 0.25845 0.27156 Eigenvalues --- 0.27977 0.29455 0.30202 0.30374 0.30504 Eigenvalues --- 0.31776 0.33357 0.34402 0.34469 0.34536 Eigenvalues --- 0.34652 0.34703 0.34939 0.34990 0.35309 Eigenvalues --- 0.35361 0.35388 0.35423 0.35436 0.35458 Eigenvalues --- 0.35727 0.35946 0.35980 0.36558 0.37153 Eigenvalues --- 0.40337 0.41265 0.42086 0.42299 0.42306 Eigenvalues --- 0.43077 0.43790 0.45371 0.46223 0.46530 Eigenvalues --- 0.46651 0.46964 0.47037 0.47140 0.47424 Eigenvalues --- 0.47843 0.47949 0.49164 0.50037 0.52269 Eigenvalues --- 0.52840 0.54001 0.54312 0.55902 0.59404 Eigenvalues --- 0.64359 0.67660 1.26235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.40709110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56596605D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 0.00000 0.00000 -0.00971 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=-1.472036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981723 6.703364 2 9 0 -2.019125 10.795486 2.824708 3 9 0 2.458101 9.483314 0.049519 4 8 0 1.048857 8.394397 4.501523 5 7 0 1.084613 11.154928 5.098721 6 7 0 2.103596 10.869119 5.935410 7 7 0 2.711661 12.476430 4.463107 8 7 0 -0.528919 7.361619 6.475424 9 7 0 3.815437 4.270366 11.915544 10 6 0 3.051753 11.688488 5.515763 11 6 0 1.465391 12.105465 4.226602 12 6 0 -0.144989 10.402899 5.142849 13 6 0 -0.085088 9.167216 4.201969 14 6 0 -1.387789 8.320206 4.370316 15 6 0 -1.375317 7.097888 3.445201 16 6 0 -1.519084 7.872605 5.797878 17 6 0 -2.201537 7.295839 8.059982 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017122 4.742028 11.213145 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089565 6.420069 10.051923 22 6 0 0.857720 5.856834 10.892157 23 6 0 2.035656 5.320766 10.350529 24 6 0 2.253404 5.355794 8.965939 25 6 0 1.296622 5.918303 8.134727 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200294 9.326764 2.029627 28 6 0 1.345768 9.805282 0.735361 29 6 0 0.387839 10.604192 0.126929 30 6 0 -0.755480 10.928777 0.851344 31 6 0 -0.898598 10.448957 2.144232 32 1 0 4.022044 11.722454 5.992471 33 1 0 0.811009 12.491633 3.458156 34 1 0 0.855568 7.946885 5.349864 35 1 0 -2.243423 8.954078 4.123290 36 1 0 -2.739604 7.103060 8.977557 37 1 0 -0.985869 6.854392 10.483507 38 1 0 0.697899 5.836658 11.965255 39 1 0 3.166208 4.940392 8.551270 40 1 0 1.456560 5.940849 7.062124 41 1 0 1.970593 8.710533 2.476546 42 1 0 0.536247 10.961484 -0.886378 43 1 0 -1.537084 11.549961 0.426746 44 1 0 -0.973295 11.057953 4.870498 45 1 0 -0.280341 10.077087 6.175392 46 1 0 -0.495816 6.482838 3.648750 47 1 0 -2.271333 6.491212 3.599233 48 1 0 -1.345535 7.410966 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890320 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412419 3.864392 5.493197 2.824615 0.000000 6 N 5.910259 5.165144 6.057214 3.048402 1.349096 7 N 7.602422 5.281123 5.338801 4.407877 2.190356 8 N 2.553866 5.228755 7.397035 2.729889 4.346031 9 N 9.345299 12.619929 13.031491 8.923526 10.065966 10 C 7.191941 5.809736 5.924106 3.986390 2.080445 11 C 6.560661 3.977839 5.030822 3.744477 1.345030 12 C 4.052740 3.006708 5.793422 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900253 2.441304 3.831317 15 C 3.744719 3.804173 5.649425 2.945059 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247552 17 C 1.715163 6.299913 9.521806 4.943129 5.870299 18 C 2.541923 6.308953 8.757193 4.029347 5.287239 19 C 8.184716 11.505391 12.141616 7.890484 9.068960 20 C 3.980243 7.582670 9.428238 4.687318 5.980280 21 C 4.700862 8.666033 10.766716 6.000077 6.952107 22 C 6.075454 9.886873 11.544496 6.878660 7.853991 23 C 6.760071 10.151443 11.118277 6.680708 7.907175 24 C 6.290422 9.249836 9.827557 5.533087 7.067630 25 C 4.973109 7.935830 8.912291 4.403703 6.056774 26 C 5.254107 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351045 2.646226 3.574200 28 C 7.602111 4.082693 1.345856 4.032708 4.574786 29 C 7.847051 3.620508 2.355493 4.945423 5.050497 30 C 6.924632 2.347068 3.613778 4.796094 4.634361 31 C 5.592083 1.355991 4.072802 3.683832 3.627744 32 H 7.984314 6.884019 6.540516 4.705181 3.122399 33 H 6.735194 3.359737 4.835463 4.234682 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.225999 35 H 2.858042 2.264379 6.243399 3.360864 4.107435 36 H 2.451462 7.211842 10.601492 6.004571 6.788788 37 H 4.427231 8.675082 11.297799 6.503527 7.195653 38 H 6.777358 10.748107 12.584958 7.897626 8.693838 39 H 7.115857 9.693468 9.665367 5.728331 7.407671 40 H 4.910991 7.321447 7.920150 3.569706 5.583897 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885881 4.508840 2.598926 5.990174 6.013280 43 H 7.365885 2.559652 4.513849 5.766150 5.371843 44 H 4.112581 2.312554 6.123382 3.364487 2.072794 45 H 3.470345 3.842727 6.736316 2.720303 2.045497 46 H 4.222262 4.647414 5.539219 2.601403 5.140875 47 H 3.518832 4.380671 6.627269 3.931909 5.938104 48 H 4.645729 3.477142 4.927382 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418632 6.380600 0.000000 9 N 9.068404 11.139867 7.617361 0.000000 10 C 1.321541 1.358160 5.697715 9.826950 0.000000 11 C 2.203607 1.321642 5.615919 11.226368 2.086229 12 C 2.429331 3.594723 3.342534 9.958028 3.465684 13 C 3.269806 4.340610 2.936964 9.934408 4.233514 14 C 4.597418 5.838518 2.467393 10.020242 5.689193 15 C 5.703170 6.831414 3.157244 10.328868 6.705205 16 C 4.703383 6.393435 1.304071 8.880263 5.960965 17 C 5.984673 7.994720 2.304952 7.760336 7.305168 18 C 5.194358 7.310561 1.376132 6.856446 6.497374 19 C 8.138198 10.270214 6.471682 1.163244 8.984134 20 C 5.559807 7.790010 2.454844 5.389724 6.779426 21 C 6.445905 8.704093 3.724366 4.831495 7.628950 22 C 7.158530 9.412164 4.867718 3.508887 8.229678 23 C 7.090989 9.290977 5.075291 2.592341 8.059486 24 C 6.293116 8.437354 4.238788 3.509740 7.255625 25 C 5.477115 7.648017 2.858155 4.832671 6.575295 26 C 3.964589 4.233876 4.395560 11.256473 4.548129 27 C 4.295341 4.257517 5.159175 11.407782 4.599868 28 C 5.361582 4.785058 6.514159 12.717353 5.413787 29 C 6.062380 5.263825 7.187358 13.814385 6.108327 30 C 5.833147 5.240336 6.663799 13.698330 6.068689 31 C 4.854146 4.745713 5.331747 12.485017 5.339376 32 H 2.100447 2.150474 6.321502 9.521507 1.081604 33 H 3.231117 2.150031 6.100521 12.171410 3.146382 34 H 3.231082 4.974756 1.877824 8.086147 4.341698 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847953 8.886487 3.348829 7.721689 8.157818 37 H 6.807938 9.029078 4.065810 5.637416 8.021805 38 H 7.978764 10.218808 5.828279 3.489238 9.021114 39 H 6.566710 8.585544 4.881132 3.491243 7.400284 40 H 5.096664 7.144507 2.510963 5.648938 6.162080 41 H 4.079328 4.321757 4.904911 10.593074 4.390211 42 H 7.000136 5.970299 8.263760 14.812608 6.916915 43 H 6.638032 5.933160 7.425975 14.616240 6.853810 44 H 3.261435 3.969502 4.054151 10.892014 4.124919 45 H 2.523502 4.200100 2.743278 9.134700 3.759598 46 H 5.587953 6.846476 2.960310 9.582370 6.570371 47 H 6.615421 7.835773 3.473627 10.542388 7.682448 48 H 6.030457 6.810518 4.158384 11.272833 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481118 17 C 7.160563 4.732111 4.781806 3.914735 4.692337 18 C 6.613924 4.330557 4.227251 3.662228 4.346127 19 C 10.268391 8.882167 8.852263 8.889933 9.229547 20 C 7.312348 5.297716 5.226338 4.916487 5.464771 21 C 8.287098 6.321789 6.462878 6.129974 6.764716 22 C 9.156653 7.397748 7.523704 7.324270 7.872981 23 C 9.157502 7.596263 7.556290 7.515290 7.904205 24 C 8.284947 6.770640 6.533826 6.570067 6.832353 25 C 7.320034 5.580428 5.284992 5.210182 5.524702 26 C 3.187385 2.502704 1.520221 2.534738 3.001853 27 C 3.552204 3.558091 2.529177 3.631826 3.688564 28 C 4.182573 4.690998 3.804189 4.784421 4.698672 29 C 4.496916 5.048156 4.346782 5.135736 5.139437 30 C 4.208233 4.366494 3.844375 4.425790 4.667762 31 C 3.559315 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157875 6.593404 7.550278 33 H 1.080671 2.848673 3.522499 4.802869 5.820023 34 H 4.350562 2.660070 1.921380 2.476194 3.053749 35 H 4.867978 2.746271 2.170259 1.093125 2.158437 36 H 8.079457 5.685591 5.840671 4.953335 5.698094 37 H 8.528265 6.466962 6.754130 6.299306 7.053276 38 H 9.988680 8.252650 8.483766 8.258403 8.858908 39 H 8.540129 7.240189 6.881379 7.045738 7.166043 40 H 6.785481 5.114534 4.578930 4.582302 4.737130 41 H 3.852725 3.801179 2.722402 3.875236 3.838493 42 H 5.321143 6.093249 5.431090 6.189595 6.110976 43 H 4.874663 5.049288 4.694473 5.099544 5.381281 44 H 2.731130 1.090579 2.193338 2.813760 4.227908 45 H 3.310541 1.091154 2.181831 2.751613 4.186710 46 H 5.982824 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129575 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976826 8.524917 12.813363 9.496714 30 C 5.864424 8.200841 7.933891 12.644181 9.045527 31 C 4.513504 6.829048 6.574373 11.408202 7.713345 32 H 6.750059 7.912173 7.014549 8.774488 7.084392 33 H 5.677944 7.566275 7.154223 11.183164 8.003302 34 H 2.417685 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611521 2.942011 37 H 4.824541 2.747034 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026585 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239022 9.652585 6.843387 42 H 7.644922 10.048372 9.604958 13.828768 10.569448 43 H 6.509403 8.763866 8.638428 13.543823 9.826005 44 H 3.362196 5.082804 4.954854 9.800179 6.064193 45 H 2.556705 3.870144 3.483916 8.044567 4.413737 46 H 2.756317 4.798898 4.170233 8.520048 5.051939 47 H 2.703362 4.533275 4.421756 9.433931 5.597706 48 H 3.435156 5.727175 5.397663 10.191041 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969142 9.001212 8.951524 7.851806 6.651557 27 C 8.629592 9.523771 9.272716 8.061642 6.992792 28 C 10.015897 10.908206 10.631947 9.400222 8.358328 29 C 10.781480 11.774903 11.625485 10.447684 9.322461 30 C 10.267548 11.364196 11.378697 10.293599 9.075442 31 C 8.911680 10.034861 10.111948 9.078056 7.825078 32 H 7.842179 8.271963 7.995000 7.245962 6.760574 33 H 9.008479 9.964292 10.021273 9.128876 8.081758 34 H 5.033269 5.923287 5.770248 4.663013 3.473490 35 H 6.797720 8.063967 8.383912 7.524649 6.151379 36 H 2.939974 4.261398 5.278706 5.289915 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177825 8.955702 8.572885 7.310709 6.345533 42 H 11.860124 12.841133 12.662307 11.464752 10.363020 43 H 11.002506 12.152021 12.249442 11.209519 9.957833 44 H 7.009859 8.164842 8.485273 7.726503 6.497978 45 H 5.332698 6.430676 6.739303 6.041326 4.860174 46 H 6.416355 7.395328 7.257589 6.091053 4.863694 47 H 6.811930 7.961165 8.093213 7.110833 5.799071 48 H 7.819024 8.911515 8.890399 7.765941 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444984 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515602 5.422706 6.202839 6.990174 7.062991 33 H 3.023741 3.494086 3.862132 3.852088 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061356 4.101103 36 H 7.271919 8.291043 9.587809 10.018606 9.198272 37 H 8.272843 9.075242 10.448475 11.099855 10.460987 38 H 9.976816 10.542767 11.928128 12.766028 12.311011 39 H 8.078107 8.101661 9.384540 10.524613 10.513289 40 H 5.842167 6.070924 7.414449 8.425311 8.267184 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955808 4.027124 45 H 3.453105 4.465717 5.684369 6.108044 5.412635 46 H 3.330244 3.685955 4.787265 5.492689 5.259210 47 H 4.009711 4.749338 5.680515 6.003724 5.435135 48 H 2.665280 3.207406 3.967526 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375222 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969350 4.922934 0.000000 35 H 2.821327 7.100269 4.720832 3.481761 0.000000 36 H 7.828069 8.716044 8.491606 5.176626 5.218848 37 H 9.081410 8.303410 9.184923 5.562258 6.814872 38 H 10.966977 9.020348 10.801491 6.945596 8.936783 39 H 9.376410 7.299060 9.407870 4.962566 8.061066 40 H 7.074988 6.415046 7.504538 2.705033 5.604120 41 H 3.371173 5.063778 4.074913 3.175279 4.530895 42 H 3.392059 7.749092 4.614307 6.934010 6.070669 43 H 2.137670 7.868351 3.948384 6.553170 4.571867 44 H 2.794455 5.162732 2.689589 3.640505 2.568625 45 H 4.095214 4.609903 3.795319 2.551380 3.053844 46 H 4.260975 7.304633 6.152214 2.619821 3.063714 47 H 4.434543 8.526434 6.747280 3.867971 2.518159 48 H 3.081184 7.766456 5.620244 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324932 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756828 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734835 9.995724 7.248843 5.381719 42 H 11.086743 12.184389 13.836706 11.499541 9.446292 43 H 9.712743 11.112635 13.068059 11.481082 9.189792 44 H 5.969001 7.012557 8.966069 8.252765 6.073893 45 H 4.769166 5.426176 7.242976 6.626397 4.572918 46 H 5.815105 6.862369 8.426551 6.310646 3.969464 47 H 5.433232 7.012670 8.901410 7.516287 5.117783 48 H 6.732365 8.112309 9.908608 8.019881 5.635969 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506314 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524183 6.456843 6.094365 4.759447 4.398747 47 H 4.917291 6.927232 6.016206 4.914890 4.843464 48 H 3.562542 5.190034 4.588576 4.421628 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593501630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049527461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1346 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2347 1313. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003159 -0.000001977 2 9 -0.000000400 -0.000001551 -0.000000901 3 9 0.000002210 0.000002871 0.000001351 4 8 0.000000649 0.000000796 0.000000263 5 7 -0.000002177 0.000000888 0.000000738 6 7 -0.000002085 0.000001405 0.000001684 7 7 -0.000003084 0.000002297 0.000002283 8 7 0.000000528 -0.000000923 -0.000000715 9 7 0.000000042 0.000001761 0.000001131 10 6 -0.000002659 0.000002222 0.000001900 11 6 -0.000002148 0.000001239 0.000001256 12 6 -0.000001594 -0.000000607 0.000000033 13 6 0.000000280 -0.000000051 -0.000000152 14 6 0.000000777 -0.000001371 -0.000000917 15 6 0.000002394 -0.000001010 -0.000001155 16 6 0.000000134 -0.000001527 -0.000001342 17 6 -0.000000461 -0.000002605 -0.000001743 18 6 -0.000000130 -0.000001571 -0.000000723 19 6 -0.000000011 0.000001212 0.000000720 20 6 0.000000008 -0.000000814 -0.000000423 21 6 -0.000000755 -0.000001209 -0.000000696 22 6 -0.000000576 -0.000000641 -0.000000289 23 6 -0.000000086 0.000000571 0.000000403 24 6 0.000000756 0.000000946 0.000000525 25 6 0.000000772 0.000000256 0.000000069 26 6 0.000000527 0.000000292 0.000000075 27 6 0.000001320 0.000001417 0.000000552 28 6 0.000001504 0.000001725 0.000000973 29 6 0.000001257 0.000001080 0.000000353 30 6 0.000000547 -0.000000045 -0.000000212 31 6 0.000000026 -0.000000397 -0.000000148 32 1 -0.000003069 0.000003072 0.000002664 33 1 -0.000002289 0.000000760 0.000001066 34 1 0.000000533 0.000000422 0.000000300 35 1 0.000000355 -0.000001922 -0.000001367 36 1 -0.000000662 -0.000003322 -0.000002012 37 1 -0.000001370 -0.000002054 -0.000001069 38 1 -0.000001322 -0.000000905 -0.000000332 39 1 0.000001319 0.000001814 0.000000895 40 1 0.000001300 0.000000642 0.000000073 41 1 0.000001482 0.000001995 0.000000934 42 1 0.000001442 0.000001395 0.000000585 43 1 0.000000196 -0.000000635 -0.000000477 44 1 -0.000001868 -0.000000966 -0.000000333 45 1 -0.000001739 -0.000000650 0.000000042 46 1 0.000002752 -0.000000375 -0.000000864 47 1 0.000002766 -0.000001908 -0.000001860 48 1 0.000002669 -0.000000859 -0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000064 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= -2.41D-11 DEPred=-1.47D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00245 0.00316 0.00359 0.00496 0.00748 Eigenvalues --- 0.00872 0.00996 0.01491 0.01582 0.01654 Eigenvalues --- 0.01809 0.01904 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02179 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02231 Eigenvalues --- 0.02239 0.02243 0.02286 0.02292 0.02440 Eigenvalues --- 0.02488 0.02589 0.03182 0.03426 0.04598 Eigenvalues --- 0.04819 0.04884 0.05164 0.05508 0.05549 Eigenvalues --- 0.05641 0.06041 0.06475 0.06692 0.06957 Eigenvalues --- 0.07487 0.08458 0.08475 0.09417 0.12497 Eigenvalues --- 0.15040 0.15617 0.15739 0.15911 0.15989 Eigenvalues --- 0.15999 0.16002 0.16003 0.16005 0.16016 Eigenvalues --- 0.16019 0.16056 0.16136 0.16863 0.18456 Eigenvalues --- 0.19341 0.20170 0.20906 0.22014 0.22143 Eigenvalues --- 0.22689 0.22976 0.23417 0.23649 0.23910 Eigenvalues --- 0.24381 0.24738 0.24915 0.24975 0.25019 Eigenvalues --- 0.25170 0.25511 0.25771 0.25844 0.27113 Eigenvalues --- 0.27957 0.29456 0.30205 0.30359 0.30474 Eigenvalues --- 0.31709 0.33350 0.34394 0.34467 0.34533 Eigenvalues --- 0.34649 0.34704 0.34939 0.34978 0.35308 Eigenvalues --- 0.35360 0.35388 0.35426 0.35436 0.35459 Eigenvalues --- 0.35723 0.35947 0.35978 0.36553 0.37154 Eigenvalues --- 0.40263 0.41251 0.42088 0.42289 0.42329 Eigenvalues --- 0.43050 0.43757 0.45369 0.46212 0.46480 Eigenvalues --- 0.46657 0.46959 0.47022 0.47137 0.47422 Eigenvalues --- 0.47849 0.47941 0.49067 0.50005 0.52240 Eigenvalues --- 0.52860 0.54015 0.54319 0.55866 0.59382 Eigenvalues --- 0.64216 0.67634 1.26194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-7.86798639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44953486D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91084 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00001 0.00001 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94219 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 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3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000195 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.426132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995845 7.981730 6.703364 2 9 0 -2.019127 10.795472 2.824705 3 9 0 2.458119 9.483338 0.049531 4 8 0 1.048861 8.394394 4.501525 5 7 0 1.084602 11.154931 5.098721 6 7 0 2.103595 10.869122 5.935397 7 7 0 2.711629 12.476460 4.463112 8 7 0 -0.528919 7.361610 6.475420 9 7 0 3.815429 4.270349 11.915540 10 6 0 3.051740 11.688507 5.515753 11 6 0 1.465362 12.105484 4.226611 12 6 0 -0.144994 10.402891 5.142851 13 6 0 -0.085086 9.167210 4.201970 14 6 0 -1.387785 8.320196 4.370311 15 6 0 -1.375305 7.097878 3.445198 16 6 0 -1.519082 7.872598 5.797874 17 6 0 -2.201532 7.295849 8.059984 18 6 0 -0.887849 7.036260 7.763464 19 6 0 3.017116 4.742014 11.213141 20 6 0 0.112479 6.452948 8.663844 21 6 0 -0.089540 6.420118 10.051927 22 6 0 0.857744 5.856879 10.892160 23 6 0 2.035652 5.320756 10.350527 24 6 0 2.253375 5.355734 8.965931 25 6 0 1.296595 5.918247 8.134719 26 6 0 0.059700 9.645613 2.766268 27 6 0 1.200304 9.326773 2.029633 28 6 0 1.345781 9.805296 0.735369 29 6 0 0.387850 10.604202 0.126936 30 6 0 -0.755475 10.928777 0.851347 31 6 0 -0.898596 10.448951 2.144233 32 1 0 4.022034 11.722478 5.992454 33 1 0 0.810970 12.491655 3.458176 34 1 0 0.855570 7.946879 5.349865 35 1 0 -2.243420 8.954065 4.123282 36 1 0 -2.739596 7.103076 8.977562 37 1 0 -0.985821 6.854485 10.483512 38 1 0 0.697943 5.836743 11.965262 39 1 0 3.166158 4.940289 8.551258 40 1 0 1.456514 5.940757 7.062113 41 1 0 1.970606 8.710545 2.476554 42 1 0 0.536259 10.961499 -0.886369 43 1 0 -1.537081 11.549957 0.426747 44 1 0 -0.973305 11.057940 4.870498 45 1 0 -0.280343 10.077079 6.175393 46 1 0 -0.495804 6.482828 3.648753 47 1 0 -2.271321 6.491199 3.599225 48 1 0 -1.345517 7.410955 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890309 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623638 4.241397 4.795004 0.000000 5 N 5.412405 3.864387 5.493186 2.824621 0.000000 6 N 5.910253 5.165139 6.057186 3.048399 1.349096 7 N 7.602407 5.281113 5.338796 4.407895 2.190356 8 N 2.553866 5.228752 7.397038 2.729889 4.346037 9 N 9.345298 12.619928 13.031490 8.923524 10.065978 10 C 7.191933 5.809728 5.924081 3.986398 2.080445 11 C 6.560642 3.977831 5.030827 3.744495 1.345030 12 C 4.052724 3.006708 5.793417 2.422943 1.442018 13 C 4.016822 2.878995 4.879608 1.404568 2.474544 14 C 2.853691 2.985713 5.900257 2.441304 3.831318 15 C 3.744728 3.804172 5.649435 2.945056 5.024436 16 C 1.735699 4.199163 7.173288 2.923546 4.247551 17 C 1.715163 6.299903 9.521808 4.943125 5.870287 18 C 2.541922 6.308946 8.757194 4.029344 5.287236 19 C 8.184714 11.505388 12.141616 7.890482 9.068972 20 C 3.980243 7.582665 9.428239 4.687315 5.980282 21 C 4.700863 8.666012 10.766699 6.000057 6.952072 22 C 6.075455 9.886856 11.544480 6.878643 7.853965 23 C 6.760069 10.151440 11.118277 6.680706 7.907184 24 C 6.290419 9.249848 9.827575 5.533103 7.067675 25 C 4.973106 7.935842 8.912311 4.403723 6.056821 26 C 5.254102 2.376366 3.627589 2.356927 2.961216 27 C 6.423439 3.626838 2.351045 2.646227 3.574192 28 C 7.602110 4.082693 1.345856 4.032708 4.574775 29 C 7.847048 3.620509 2.355493 4.945424 5.050486 30 C 6.924626 2.347068 3.613778 4.796095 4.634352 31 C 5.592076 1.355991 4.072803 3.683832 3.627737 32 H 7.984310 6.884010 6.540482 4.705186 3.122399 33 H 6.735170 3.359728 4.835487 4.234704 2.133798 34 H 4.082471 4.770199 5.746513 0.978423 3.226008 35 H 2.858042 2.264375 6.243401 3.360864 4.107435 36 H 2.451464 7.211832 10.601492 6.004567 6.788772 37 H 4.427234 8.675046 11.297768 6.503493 7.195586 38 H 6.777360 10.748081 12.584932 7.897600 8.693792 39 H 7.115853 9.693491 9.665401 5.728362 7.407744 40 H 4.910984 7.321473 7.920189 3.569752 5.583980 41 H 6.562220 4.515097 2.593322 2.247237 3.692666 42 H 8.885878 4.508840 2.598926 5.990175 6.013269 43 H 7.365878 2.559652 4.513849 5.766150 5.371834 44 H 4.112558 2.312553 6.123379 3.364487 2.072793 45 H 3.470330 3.842729 6.736312 2.720303 2.045498 46 H 4.222270 4.647415 5.539235 2.601401 5.140878 47 H 3.518849 4.380668 6.627279 3.931908 5.938105 48 H 4.645738 3.477144 4.927390 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418642 6.380614 0.000000 9 N 9.068423 11.139898 7.617360 0.000000 10 C 1.321541 1.358160 5.697729 9.826982 0.000000 11 C 2.203607 1.321642 5.615928 11.226389 2.086229 12 C 2.429332 3.594723 3.342534 9.958030 3.465685 13 C 3.269801 4.340616 2.936964 9.934407 4.233514 14 C 4.597418 5.838523 2.467392 10.020239 5.689195 15 C 5.703167 6.831422 3.157240 10.328859 6.705207 16 C 4.703388 6.393439 1.304071 8.880262 5.960970 17 C 5.984669 7.994709 2.304952 7.760334 7.305164 18 C 5.194362 7.310564 1.376132 6.856445 6.497381 19 C 8.138216 10.270243 6.471681 1.163244 8.984164 20 C 5.559817 7.790022 2.454844 5.389723 6.779440 21 C 6.445874 8.704061 3.724361 4.831495 7.628921 22 C 7.158508 9.412142 4.867714 3.508887 8.229658 23 C 7.091005 9.291001 5.075289 2.592341 8.059511 24 C 6.293173 8.437424 4.238790 3.509739 7.255696 25 C 5.477173 7.648084 2.858159 4.832670 6.575364 26 C 3.964576 4.233876 4.395560 11.256471 4.548119 27 C 4.295320 4.257517 5.159176 11.407781 4.599852 28 C 5.361558 4.785052 6.514161 12.717352 5.413765 29 C 6.062358 5.263813 7.187358 13.814384 6.108304 30 C 5.833130 5.240323 6.663798 13.698329 6.068671 31 C 4.854134 4.745705 5.331746 12.485015 5.339363 32 H 2.100447 2.150474 6.321518 9.521547 1.081604 33 H 3.231117 2.150031 6.100527 12.171428 3.146382 34 H 3.231086 4.974776 1.877824 8.086145 4.341712 35 H 5.084068 6.088946 3.317827 10.925481 6.120038 36 H 6.847946 8.886472 3.348828 7.721685 8.157811 37 H 6.807874 9.029007 4.065801 5.637417 8.021739 38 H 7.978719 10.218759 5.828274 3.489238 9.021068 39 H 6.566798 8.585652 4.881137 3.491242 7.400394 40 H 5.096763 7.144616 2.510971 5.648939 6.162192 41 H 4.079306 4.321764 4.904914 10.593073 4.390198 42 H 7.000112 5.970284 8.263761 14.812607 6.916889 43 H 6.638018 5.933143 7.425974 14.616239 6.853791 44 H 3.261437 3.969496 4.054147 10.892015 4.124918 45 H 2.523508 4.200100 2.743279 9.134701 3.759601 46 H 5.587950 6.846490 2.960304 9.582357 6.570376 47 H 6.615421 7.835779 3.473626 10.542381 7.682451 48 H 6.030448 6.810522 4.158379 11.272822 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322342 1.554270 0.000000 14 C 4.742310 2.545382 1.562945 0.000000 15 C 5.810002 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505848 1.501838 2.481118 17 C 7.160548 4.732095 4.781800 3.914736 4.692344 18 C 6.613922 4.330549 4.227247 3.662227 4.346127 19 C 10.268410 8.882168 8.852262 8.889931 9.229539 20 C 7.312352 5.297711 5.226334 4.916486 5.464769 21 C 8.287063 6.321755 6.462858 6.129967 6.764718 22 C 9.156627 7.397721 7.523687 7.324264 7.872981 23 C 9.157517 7.596263 7.556288 7.515287 7.904198 24 C 8.285002 6.770666 6.533841 6.570069 6.832340 25 C 7.320089 5.580456 5.285009 5.210185 5.524689 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552212 3.558087 2.529177 3.631829 3.688572 28 C 4.182576 4.690994 3.804189 4.784424 4.698680 29 C 4.496912 5.048153 4.346782 5.135738 5.139445 30 C 4.208226 4.366491 3.844374 4.425791 4.667766 31 C 3.559311 3.092207 2.557135 3.118706 3.626218 32 H 3.130729 4.452781 5.157873 6.593407 7.550278 33 H 1.080671 2.848671 3.522511 4.802873 5.820034 34 H 4.350580 2.660072 1.921381 2.476194 3.053745 35 H 4.867976 2.746272 2.170260 1.093125 2.158437 36 H 8.079437 5.685574 5.840664 4.953336 5.698102 37 H 8.528195 6.466904 6.754095 6.299294 7.053283 38 H 9.988632 8.252609 8.483740 8.258394 8.858911 39 H 8.540217 7.240235 6.881407 7.045743 7.166026 40 H 6.785574 5.114591 4.578968 4.582310 4.737108 41 H 3.852737 3.801176 2.722401 3.875240 3.838501 42 H 5.321138 6.093246 5.431090 6.189598 6.110984 43 H 4.874653 5.049287 4.694473 5.099543 5.381285 44 H 2.731123 1.090579 2.193336 2.813756 4.227905 45 H 3.310539 1.091154 2.181831 2.751615 4.186711 46 H 5.982838 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769086 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942770 3.759971 2.451511 2.424577 25 C 4.148298 3.760355 2.481851 3.717579 1.402858 26 C 3.850555 6.217555 5.716514 10.204962 6.706512 27 C 4.869223 7.215419 6.517948 10.423898 7.311292 28 C 6.129577 8.516498 7.877232 11.756441 8.695976 29 C 6.577050 8.976823 8.524915 12.813362 9.496712 30 C 5.864423 8.200835 7.933887 12.644179 9.045524 31 C 4.513501 6.829041 6.574369 11.408200 7.713342 32 H 6.750066 7.912173 7.014560 8.774526 7.084412 33 H 5.677941 7.566254 7.154217 11.183179 8.003303 34 H 2.417686 4.136963 3.113550 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611517 2.942009 37 H 4.824534 2.747043 2.727876 4.584582 2.163027 38 H 6.862695 5.078104 4.648515 2.672579 3.409082 39 H 6.175034 5.882356 4.631273 2.673415 3.409659 40 H 3.766229 4.026577 2.681055 4.593855 2.152746 41 H 4.889913 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048369 9.604957 13.828767 10.569446 43 H 6.509401 8.763860 8.638424 13.543821 9.826002 44 H 3.362187 5.082784 4.954842 9.800179 6.064186 45 H 2.556703 3.870128 3.483907 8.044567 4.413731 46 H 2.756316 4.798903 4.170231 8.520036 5.051934 47 H 2.703365 4.533288 4.421761 9.433925 5.597707 48 H 3.435156 5.727181 5.397663 10.191031 6.503882 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969123 9.001195 8.951522 7.851821 6.651574 27 C 8.629574 9.523755 9.272716 8.061659 6.992811 28 C 10.015879 10.908189 10.631946 9.400239 8.358347 29 C 10.781461 11.774886 11.625483 10.447700 9.322478 30 C 10.267529 11.364179 11.378695 10.293613 9.075457 31 C 8.911660 10.034844 10.111946 9.078069 7.825092 32 H 7.842153 8.271947 7.995033 7.246044 6.760651 33 H 9.008442 9.964264 10.021284 9.128925 8.081805 34 H 5.033251 5.923271 5.770245 4.663027 3.473509 35 H 6.797714 8.063962 8.383911 7.524652 6.151384 36 H 2.939981 4.261402 5.278702 5.289905 4.290110 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177808 8.955686 8.572885 7.310728 6.345554 42 H 11.860105 12.841116 12.662306 11.464768 10.363037 43 H 11.002486 12.152004 12.249439 11.209533 9.957847 44 H 7.009824 8.164814 8.485270 7.726525 6.498002 45 H 5.332662 6.430647 6.739301 6.041352 4.860203 46 H 6.416356 7.395326 7.257579 6.091035 4.863676 47 H 6.811944 7.961175 8.093208 7.110815 5.799052 48 H 7.819024 8.911513 8.890390 7.765928 6.489635 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515590 5.422685 6.202811 6.990146 7.062970 33 H 3.023756 3.494109 3.862153 3.852100 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761175 4.047408 5.008484 5.061355 4.101101 36 H 7.271914 8.291042 9.587808 10.018602 9.198266 37 H 8.272809 9.075210 10.448443 11.099821 10.460952 38 H 9.976790 10.542742 11.928101 12.766001 12.310985 39 H 8.078135 8.101693 9.384572 10.524643 10.513317 40 H 5.842202 6.070964 7.414487 8.425345 8.267216 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027122 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330251 3.685967 4.787278 5.492701 5.259217 47 H 4.009713 4.749345 5.680522 6.003730 5.435137 48 H 2.665282 3.207411 3.967533 4.284918 3.887970 31 32 33 34 35 31 C 0.000000 32 H 6.375207 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969362 4.922953 0.000000 35 H 2.821325 7.100269 4.720827 3.481762 0.000000 36 H 7.828062 8.716042 8.491580 5.176622 5.218849 37 H 9.081375 8.303347 9.184851 5.562228 6.814860 38 H 10.966951 9.020304 10.801441 6.945574 8.936776 39 H 9.376436 7.299184 9.407950 4.962592 8.061073 40 H 7.075019 6.415166 7.504622 2.705079 5.604128 41 H 3.371173 5.063758 4.074939 3.175281 4.530897 42 H 3.392059 7.749060 4.614317 6.934011 6.070668 43 H 2.137670 7.868330 3.948379 6.553170 4.571864 44 H 2.794454 5.162732 2.689578 3.640505 2.568622 45 H 4.095214 4.609908 3.795314 2.551382 3.053849 46 H 4.260980 7.304637 6.152233 2.619816 3.063715 47 H 4.434543 8.526437 6.747287 3.867970 2.518158 48 H 3.081187 7.766449 5.620256 3.720712 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324954 0.000000 38 H 4.727222 2.463015 0.000000 39 H 6.303755 4.963536 4.307103 0.000000 40 H 4.756813 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734804 9.995699 7.248877 5.381763 42 H 11.086740 12.184355 13.836679 11.499572 9.446327 43 H 9.712736 11.112600 13.068032 11.481108 9.189821 44 H 5.968979 7.012497 8.966027 8.252806 6.073941 45 H 4.769148 5.426113 7.242933 6.626441 4.572976 46 H 5.815112 6.862374 8.426552 6.310622 3.969434 47 H 5.433248 7.012695 8.901428 7.516258 5.117746 48 H 6.732373 8.112311 9.908607 8.019864 5.635951 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506312 0.000000 45 H 4.540440 7.163625 6.065945 1.773425 0.000000 46 H 3.524195 6.456855 6.094372 4.759445 4.398747 47 H 4.917299 6.927239 6.016208 4.914886 4.843466 48 H 3.562546 5.190043 4.588582 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328335 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595253892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051279545 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 7. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000370 -0.000003048 -0.000001920 2 9 -0.000000462 -0.000001501 -0.000000921 3 9 0.000002282 0.000002825 0.000001326 4 8 0.000000701 0.000000795 0.000000397 5 7 -0.000002061 0.000000754 0.000001029 6 7 -0.000002345 0.000001502 0.000001385 7 7 -0.000002628 0.000002283 0.000002032 8 7 0.000000298 -0.000000888 -0.000000796 9 7 0.000000034 0.000001758 0.000001121 10 6 -0.000002799 0.000002272 0.000002176 11 6 -0.000002554 0.000001022 0.000001352 12 6 -0.000001344 -0.000000320 0.000000059 13 6 -0.000000026 -0.000000062 -0.000000134 14 6 0.000000804 -0.000001240 -0.000001027 15 6 0.000002328 -0.000001073 -0.000001233 16 6 0.000000646 -0.000001791 -0.000001010 17 6 -0.000000403 -0.000002688 -0.000001678 18 6 0.000000088 -0.000001462 -0.000001050 19 6 -0.000000015 0.000001228 0.000000748 20 6 -0.000000018 -0.000000789 -0.000000610 21 6 -0.000000776 -0.000001273 -0.000000592 22 6 -0.000000731 -0.000000617 -0.000000222 23 6 0.000000094 0.000000484 0.000000345 24 6 0.000000749 0.000000995 0.000000533 25 6 0.000000757 0.000000343 0.000000018 26 6 0.000000553 0.000000226 0.000000075 27 6 0.000001214 0.000001375 0.000000692 28 6 0.000001419 0.000001843 0.000000822 29 6 0.000001210 0.000001054 0.000000423 30 6 0.000000511 -0.000000071 -0.000000091 31 6 0.000000207 -0.000000402 -0.000000376 32 1 -0.000003019 0.000003069 0.000002676 33 1 -0.000002292 0.000000849 0.000000997 34 1 0.000000554 0.000000464 0.000000150 35 1 0.000000386 -0.000001971 -0.000001348 36 1 -0.000000801 -0.000003308 -0.000001967 37 1 -0.000001392 -0.000002128 -0.000001044 38 1 -0.000001353 -0.000000947 -0.000000313 39 1 0.000001345 0.000001868 0.000000887 40 1 0.000001333 0.000000668 0.000000166 41 1 0.000001522 0.000001962 0.000000952 42 1 0.000001449 0.000001386 0.000000587 43 1 0.000000225 -0.000000648 -0.000000464 44 1 -0.000001842 -0.000001015 -0.000000200 45 1 -0.000001705 -0.000000675 -0.000000098 46 1 0.000002769 -0.000000367 -0.000000851 47 1 0.000002790 -0.000001881 -0.000001845 48 1 0.000002666 -0.000000864 -0.000001157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001388 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 0.000000045 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= 6.32D-11 DEPred=-2.43D-11 R=-2.61D+00 Trust test=-2.61D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -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 0.00323 0.00440 0.00781 Eigenvalues --- 0.00866 0.00993 0.01494 0.01584 0.01654 Eigenvalues --- 0.01809 0.01904 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02243 0.02287 0.02291 0.02443 Eigenvalues --- 0.02488 0.02585 0.03180 0.03429 0.04600 Eigenvalues --- 0.04817 0.04871 0.05163 0.05516 0.05554 Eigenvalues --- 0.05640 0.06040 0.06427 0.06702 0.06938 Eigenvalues --- 0.07619 0.08457 0.08483 0.09422 0.12523 Eigenvalues --- 0.15129 0.15633 0.15774 0.15916 0.15988 Eigenvalues --- 0.15999 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16022 0.16054 0.16146 0.16918 0.18454 Eigenvalues --- 0.19358 0.20201 0.20797 0.22018 0.22137 Eigenvalues --- 0.22649 0.22979 0.23421 0.23649 0.23920 Eigenvalues --- 0.24395 0.24739 0.24927 0.24975 0.25029 Eigenvalues --- 0.25173 0.25517 0.25779 0.25845 0.27160 Eigenvalues --- 0.27998 0.29458 0.30204 0.30375 0.30510 Eigenvalues --- 0.31775 0.33362 0.34403 0.34471 0.34537 Eigenvalues --- 0.34653 0.34705 0.34938 0.34992 0.35310 Eigenvalues --- 0.35361 0.35388 0.35424 0.35437 0.35458 Eigenvalues --- 0.35728 0.35946 0.35983 0.36559 0.37153 Eigenvalues --- 0.40254 0.41241 0.42077 0.42296 0.42339 Eigenvalues --- 0.43065 0.43787 0.45371 0.46235 0.46547 Eigenvalues --- 0.46667 0.46964 0.47045 0.47135 0.47426 Eigenvalues --- 0.47845 0.47956 0.49181 0.50030 0.52307 Eigenvalues --- 0.52868 0.53993 0.54326 0.55909 0.59398 Eigenvalues --- 0.64361 0.67664 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.80918422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57494479D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 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 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.100121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981724 6.703365 2 9 0 -2.019125 10.795488 2.824708 3 9 0 2.458100 9.483312 0.049518 4 8 0 1.048857 8.394398 4.501523 5 7 0 1.084613 11.154927 5.098722 6 7 0 2.103595 10.869119 5.935412 7 7 0 2.711663 12.476427 4.463107 8 7 0 -0.528920 7.361620 6.475424 9 7 0 3.815437 4.270368 11.915544 10 6 0 3.051754 11.688487 5.515765 11 6 0 1.465393 12.105463 4.226601 12 6 0 -0.144989 10.402899 5.142849 13 6 0 -0.085088 9.167216 4.201969 14 6 0 -1.387790 8.320207 4.370316 15 6 0 -1.375317 7.097889 3.445201 16 6 0 -1.519084 7.872606 5.797878 17 6 0 -2.201537 7.295839 8.059982 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017122 4.742029 11.213144 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089567 6.420066 10.051923 22 6 0 0.857718 5.856830 10.892157 23 6 0 2.035657 5.320767 10.350529 24 6 0 2.253406 5.355799 8.965939 25 6 0 1.296624 5.918307 8.134727 26 6 0 0.059695 9.645615 2.766266 27 6 0 1.200293 9.326763 2.029626 28 6 0 1.345767 9.805281 0.735360 29 6 0 0.387838 10.604192 0.126928 30 6 0 -0.755481 10.928777 0.851344 31 6 0 -0.898598 10.448957 2.144232 32 1 0 4.022044 11.722453 5.992474 33 1 0 0.811013 12.491630 3.458154 34 1 0 0.855568 7.946886 5.349864 35 1 0 -2.243423 8.954078 4.123290 36 1 0 -2.739605 7.103060 8.977557 37 1 0 -0.985872 6.854385 10.483506 38 1 0 0.697896 5.836652 11.965254 39 1 0 3.166212 4.940399 8.551270 40 1 0 1.456563 5.940856 7.062125 41 1 0 1.970592 8.710532 2.476545 42 1 0 0.536245 10.961483 -0.886379 43 1 0 -1.537084 11.549961 0.426746 44 1 0 -0.973295 11.057954 4.870498 45 1 0 -0.280341 10.077087 6.175392 46 1 0 -0.495816 6.482838 3.648750 47 1 0 -2.271333 6.491212 3.599233 48 1 0 -1.345536 7.410967 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890320 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412419 3.864392 5.493198 2.824614 0.000000 6 N 5.910258 5.165145 6.057218 3.048402 1.349096 7 N 7.602422 5.281123 5.338802 4.407875 2.190356 8 N 2.553866 5.228755 7.397035 2.729889 4.346030 9 N 9.345299 12.619929 13.031490 8.923525 10.065964 10 C 7.191940 5.809737 5.924110 3.986390 2.080445 11 C 6.560662 3.977839 5.030822 3.744474 1.345030 12 C 4.052741 3.006707 5.793422 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441304 3.831317 15 C 3.744719 3.804173 5.649424 2.945059 5.024435 16 C 1.735699 4.199169 7.173284 2.923546 4.247551 17 C 1.715163 6.299913 9.521806 4.943129 5.870299 18 C 2.541923 6.308953 8.757193 4.029348 5.287239 19 C 8.184716 11.505390 12.141616 7.890483 9.068959 20 C 3.980243 7.582669 9.428238 4.687318 5.980279 21 C 4.700862 8.666034 10.766717 6.000078 6.952109 22 C 6.075454 9.886874 11.544497 6.878661 7.853993 23 C 6.760071 10.151443 11.118277 6.680708 7.907174 24 C 6.290422 9.249835 9.827555 5.533086 7.067626 25 C 4.973110 7.935829 8.912289 4.403702 6.056771 26 C 5.254107 2.376366 3.627589 2.356926 2.961222 27 C 6.423440 3.626838 2.351045 2.646226 3.574201 28 C 7.602110 4.082693 1.345856 4.032708 4.574787 29 C 7.847050 3.620508 2.355493 4.945423 5.050498 30 C 6.924632 2.347068 3.613778 4.796094 4.634362 31 C 5.592083 1.355991 4.072802 3.683832 3.627745 32 H 7.984313 6.884019 6.540521 4.705180 3.122399 33 H 6.735196 3.359737 4.835460 4.234679 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.225998 35 H 2.858042 2.264379 6.243398 3.360864 4.107436 36 H 2.451462 7.211842 10.601491 6.004572 6.788788 37 H 4.427231 8.675084 11.297802 6.503529 7.195657 38 H 6.777358 10.748108 12.584960 7.897627 8.693841 39 H 7.115857 9.693466 9.665365 5.728329 7.407665 40 H 4.910991 7.321445 7.920147 3.569702 5.583891 41 H 6.562219 4.515097 2.593322 2.247236 3.692673 42 H 8.885880 4.508840 2.598926 5.990174 6.013282 43 H 7.365885 2.559652 4.513849 5.766150 5.371844 44 H 4.112581 2.312553 6.123383 3.364487 2.072794 45 H 3.470345 3.842727 6.736316 2.720302 2.045497 46 H 4.222262 4.647414 5.539218 2.601403 5.140875 47 H 3.518832 4.380672 6.627268 3.931909 5.938104 48 H 4.645729 3.477143 4.927381 3.335231 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418631 6.380599 0.000000 9 N 9.068402 11.139863 7.617361 0.000000 10 C 1.321541 1.358160 5.697714 9.826947 0.000000 11 C 2.203607 1.321642 5.615918 11.226365 2.086229 12 C 2.429331 3.594723 3.342535 9.958028 3.465684 13 C 3.269806 4.340609 2.936964 9.934408 4.233514 14 C 4.597418 5.838518 2.467393 10.020242 5.689192 15 C 5.703171 6.831414 3.157244 10.328868 6.705206 16 C 4.703383 6.393434 1.304071 8.880263 5.960964 17 C 5.984672 7.994720 2.304952 7.760336 7.305167 18 C 5.194357 7.310560 1.376133 6.856446 6.497373 19 C 8.138195 10.270210 6.471682 1.163244 8.984131 20 C 5.559806 7.790009 2.454844 5.389724 6.779424 21 C 6.445906 8.704095 3.724366 4.831495 7.628951 22 C 7.158531 9.412165 4.867719 3.508887 8.229678 23 C 7.090987 9.290974 5.075291 2.592341 8.059483 24 C 6.293111 8.437348 4.238788 3.509740 7.255619 25 C 5.477110 7.648011 2.858155 4.832670 6.575289 26 C 3.964590 4.233876 4.395560 11.256472 4.548130 27 C 4.295344 4.257517 5.159174 11.407782 4.599870 28 C 5.361586 4.785059 6.514159 12.717353 5.413791 29 C 6.062383 5.263827 7.187357 13.814385 6.108330 30 C 5.833149 5.240338 6.663799 13.698330 6.068691 31 C 4.854147 4.745714 5.331748 12.485016 5.339377 32 H 2.100447 2.150474 6.321501 9.521503 1.081604 33 H 3.231117 2.150031 6.100520 12.171408 3.146382 34 H 3.231082 4.974754 1.877824 8.086147 4.341697 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847951 8.886487 3.348829 7.721689 8.157817 37 H 6.807941 9.029083 4.065811 5.637415 8.021809 38 H 7.978766 10.218810 5.828280 3.489238 9.021116 39 H 6.566703 8.585535 4.881131 3.491243 7.400276 40 H 5.096657 7.144498 2.510962 5.648938 6.162071 41 H 4.079332 4.321756 4.904911 10.593074 4.390214 42 H 7.000139 5.970301 8.263760 14.812608 6.916918 43 H 6.638034 5.933161 7.425975 14.616240 6.853812 44 H 3.261434 3.969502 4.054151 10.892014 4.124919 45 H 2.523501 4.200100 2.743278 9.134700 3.759597 46 H 5.587953 6.846474 2.960310 9.582370 6.570371 47 H 6.615421 7.835772 3.473627 10.542388 7.682448 48 H 6.030458 6.810517 4.158384 11.272833 6.881269 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322333 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809993 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481118 17 C 7.160564 4.732111 4.781806 3.914735 4.692337 18 C 6.613924 4.330557 4.227251 3.662228 4.346127 19 C 10.268389 8.882166 8.852263 8.889933 9.229547 20 C 7.312347 5.297716 5.226338 4.916487 5.464771 21 C 8.287100 6.321791 6.462880 6.129974 6.764716 22 C 9.156654 7.397750 7.523705 7.324271 7.872980 23 C 9.157500 7.596263 7.556290 7.515290 7.904205 24 C 8.284942 6.770638 6.533825 6.570067 6.832354 25 C 7.320030 5.580426 5.284990 5.210182 5.524702 26 C 3.187385 2.502704 1.520221 2.534738 3.001853 27 C 3.552203 3.558091 2.529177 3.631825 3.688564 28 C 4.182573 4.690998 3.804189 4.784420 4.698671 29 C 4.496916 5.048157 4.346782 5.135735 5.139437 30 C 4.208234 4.366494 3.844375 4.425790 4.667761 31 C 3.559316 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157875 6.593404 7.550278 33 H 1.080671 2.848673 3.522498 4.802869 5.820022 34 H 4.350560 2.660070 1.921380 2.476194 3.053749 35 H 4.867979 2.746271 2.170259 1.093125 2.158437 36 H 8.079457 5.685592 5.840671 4.953335 5.698094 37 H 8.528270 6.466966 6.754133 6.299307 7.053276 38 H 9.988683 8.252653 8.483767 8.258403 8.858907 39 H 8.540122 7.240186 6.881377 7.045737 7.166044 40 H 6.785474 5.114530 4.578927 4.582302 4.737131 41 H 3.852723 3.801180 2.722402 3.875235 3.838492 42 H 5.321143 6.093249 5.431090 6.189595 6.110975 43 H 4.874664 5.049288 4.694473 5.099544 5.381281 44 H 2.731131 1.090579 2.193338 2.813761 4.227908 45 H 3.310541 1.091154 2.181830 2.751612 4.186709 46 H 5.982822 4.209785 2.771396 2.166148 1.092356 47 H 6.773221 4.712259 3.507699 2.172657 1.092990 48 H 5.769079 4.233849 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717022 3.032363 2.500799 3.716955 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204964 6.706514 27 C 4.869220 7.215421 6.517949 10.423899 7.311293 28 C 6.129575 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976826 8.524917 12.813363 9.496714 30 C 5.864424 8.200840 7.933891 12.644180 9.045527 31 C 4.513504 6.829048 6.574374 11.408201 7.713345 32 H 6.750058 7.912171 7.014548 8.774484 7.084390 33 H 5.677944 7.566276 7.154223 11.183162 8.003301 34 H 2.417685 4.136966 3.113553 7.022925 3.710323 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942012 37 H 4.824542 2.747033 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175030 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026586 2.681057 4.593854 2.152746 41 H 4.889909 7.112157 6.239022 9.652585 6.843387 42 H 7.644922 10.048372 9.604958 13.828768 10.569448 43 H 6.509403 8.763866 8.638428 13.543823 9.826005 44 H 3.362196 5.082804 4.954854 9.800179 6.064194 45 H 2.556705 3.870144 3.483916 8.044567 4.413737 46 H 2.756317 4.798898 4.170233 8.520048 5.051940 47 H 2.703362 4.533274 4.421755 9.433930 5.597706 48 H 3.435156 5.727175 5.397663 10.191042 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969143 9.001213 8.951524 7.851805 6.651556 27 C 8.629593 9.523772 9.272716 8.061641 6.992790 28 C 10.015898 10.908207 10.631947 9.400220 8.358327 29 C 10.781482 11.774904 11.625485 10.447683 9.322459 30 C 10.267550 11.364197 11.378697 10.293597 9.075440 31 C 8.911682 10.034862 10.111948 9.078055 7.825076 32 H 7.842179 8.271963 7.994996 7.245955 6.760567 33 H 9.008481 9.964294 10.021271 9.128871 8.081753 34 H 5.033271 5.923288 5.770248 4.663012 3.473489 35 H 6.797720 8.063967 8.383912 7.524648 6.151379 36 H 2.939973 4.261398 5.278706 5.289916 4.290121 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177826 8.955703 8.572885 7.310708 6.345532 42 H 11.860125 12.841134 12.662307 11.464751 10.363019 43 H 11.002508 12.152022 12.249442 11.209518 9.957831 44 H 7.009861 8.164844 8.485273 7.726501 6.497976 45 H 5.332701 6.430678 6.739303 6.041324 4.860171 46 H 6.416355 7.395328 7.257590 6.091054 4.863695 47 H 6.811929 7.961164 8.093213 7.110834 5.799072 48 H 7.819025 8.911515 8.890399 7.765942 6.489648 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444984 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397609 1.386460 32 H 5.515604 5.422709 6.202843 6.990178 7.062994 33 H 3.023738 3.494083 3.862129 3.852086 3.419338 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291043 9.587809 10.018605 9.198272 37 H 8.272846 9.075245 10.448478 11.099858 10.460990 38 H 9.976817 10.542769 11.928130 12.766030 12.311013 39 H 8.078104 8.101658 9.384538 10.524611 10.513287 40 H 5.842164 6.070921 7.414446 8.425308 8.267182 41 H 2.147055 1.082977 2.149561 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903734 4.955808 4.027124 45 H 3.453105 4.465717 5.684369 6.108045 5.412635 46 H 3.330244 3.685954 4.787264 5.492688 5.259209 47 H 4.009711 4.749337 5.680514 6.003723 5.435135 48 H 2.665280 3.207406 3.967525 4.284909 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375224 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969349 4.922932 0.000000 35 H 2.821327 7.100269 4.720833 3.481761 0.000000 36 H 7.828069 8.716042 8.491607 5.176626 5.218848 37 H 9.081413 8.303413 9.184928 5.562260 6.814873 38 H 10.966979 9.020349 10.801495 6.945598 8.936783 39 H 9.376408 7.299050 9.407863 4.962564 8.061065 40 H 7.074986 6.415037 7.504531 2.705030 5.604119 41 H 3.371173 5.063781 4.074909 3.175279 4.530895 42 H 3.392059 7.749096 4.614305 6.934010 6.070668 43 H 2.137670 7.868354 3.948384 6.553170 4.571867 44 H 2.794455 5.162732 2.689591 3.640505 2.568625 45 H 4.095214 4.609902 3.795320 2.551380 3.053843 46 H 4.260975 7.304633 6.152212 2.619821 3.063714 47 H 4.434543 8.526434 6.747280 3.867971 2.518159 48 H 3.081184 7.766457 5.620242 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324930 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303768 4.963535 4.307103 0.000000 40 H 4.756829 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734838 9.995726 7.248840 5.381716 42 H 11.086742 12.184391 13.836708 11.499539 9.446290 43 H 9.712742 11.112637 13.068061 11.481080 9.189790 44 H 5.969001 7.012561 8.966072 8.252762 6.073889 45 H 4.769166 5.426181 7.242979 6.626393 4.572914 46 H 5.815106 6.862368 8.426550 6.310647 3.969466 47 H 5.433231 7.012668 8.901409 7.516288 5.117785 48 H 6.732365 8.112308 9.908608 8.019881 5.635970 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952281 4.506314 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524181 6.456841 6.094365 4.759447 4.398747 47 H 4.917290 6.927231 6.016207 4.914890 4.843464 48 H 3.562541 5.190033 4.588576 4.421628 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593759115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049784949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3605 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3106 1636. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000164 -0.000003125 -0.000002033 2 9 -0.000000371 -0.000001553 -0.000000925 3 9 0.000002236 0.000002865 0.000001327 4 8 0.000000608 0.000000801 0.000000230 5 7 -0.000001982 0.000000993 0.000000734 6 7 -0.000002174 0.000001473 0.000001591 7 7 -0.000003101 0.000002491 0.000002149 8 7 0.000000351 -0.000000901 -0.000000569 9 7 -0.000000003 0.000001789 0.000001092 10 6 -0.000002675 0.000001971 0.000002086 11 6 -0.000002333 0.000001074 0.000001295 12 6 -0.000001578 -0.000000612 0.000000046 13 6 0.000000329 0.000000008 -0.000000179 14 6 0.000000744 -0.000001415 -0.000000910 15 6 0.000002427 -0.000000987 -0.000001136 16 6 0.000000337 -0.000001578 -0.000001281 17 6 -0.000000394 -0.000002630 -0.000001691 18 6 0.000000039 -0.000001567 -0.000000934 19 6 0.000000215 0.000001075 0.000000913 20 6 -0.000000013 -0.000000823 -0.000000410 21 6 -0.000000753 -0.000001188 -0.000000817 22 6 -0.000000654 -0.000000608 -0.000000255 23 6 -0.000000204 0.000000639 0.000000336 24 6 0.000000736 0.000000980 0.000000363 25 6 0.000000687 0.000000282 0.000000105 26 6 0.000000509 0.000000295 0.000000085 27 6 0.000001311 0.000001424 0.000000562 28 6 0.000001475 0.000001713 0.000001022 29 6 0.000001252 0.000001096 0.000000331 30 6 0.000000550 -0.000000048 -0.000000205 31 6 0.000000020 -0.000000416 -0.000000111 32 1 -0.000003017 0.000003104 0.000002664 33 1 -0.000002247 0.000000758 0.000001081 34 1 0.000000531 0.000000407 0.000000321 35 1 0.000000345 -0.000001916 -0.000001371 36 1 -0.000000679 -0.000003337 -0.000001980 37 1 -0.000001378 -0.000002066 -0.000001058 38 1 -0.000001316 -0.000000929 -0.000000304 39 1 0.000001353 0.000001811 0.000000913 40 1 0.000001309 0.000000652 0.000000106 41 1 0.000001480 0.000001996 0.000000925 42 1 0.000001440 0.000001394 0.000000586 43 1 0.000000197 -0.000000635 -0.000000483 44 1 -0.000001858 -0.000000970 -0.000000344 45 1 -0.000001741 -0.000000631 0.000000029 46 1 0.000002734 -0.000000370 -0.000000869 47 1 0.000002754 -0.000001922 -0.000001864 48 1 0.000002667 -0.000000863 -0.000001164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003337 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000056 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= -4.82D-11 DEPred=-2.10D-11 R= 2.30D+00 Trust test= 2.30D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -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 0.00315 0.00346 0.00468 0.00755 Eigenvalues --- 0.00871 0.00994 0.01493 0.01587 0.01654 Eigenvalues --- 0.01809 0.01904 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02171 0.02179 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02239 0.02243 0.02286 0.02294 0.02441 Eigenvalues --- 0.02488 0.02588 0.03183 0.03430 0.04600 Eigenvalues --- 0.04819 0.04876 0.05164 0.05512 0.05551 Eigenvalues --- 0.05641 0.06040 0.06472 0.06695 0.06965 Eigenvalues --- 0.07540 0.08462 0.08483 0.09420 0.12506 Eigenvalues --- 0.15068 0.15645 0.15744 0.15911 0.15990 Eigenvalues --- 0.15999 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16021 0.16055 0.16141 0.16874 0.18459 Eigenvalues --- 0.19354 0.20179 0.20875 0.22016 0.22148 Eigenvalues --- 0.22681 0.22978 0.23419 0.23650 0.23914 Eigenvalues --- 0.24389 0.24739 0.24924 0.24975 0.25026 Eigenvalues --- 0.25174 0.25509 0.25777 0.25847 0.27139 Eigenvalues --- 0.28003 0.29460 0.30203 0.30367 0.30482 Eigenvalues --- 0.31730 0.33359 0.34400 0.34470 0.34536 Eigenvalues --- 0.34651 0.34708 0.34937 0.34981 0.35310 Eigenvalues --- 0.35361 0.35389 0.35424 0.35436 0.35458 Eigenvalues --- 0.35724 0.35946 0.35979 0.36555 0.37152 Eigenvalues --- 0.40319 0.41236 0.42060 0.42311 0.42324 Eigenvalues --- 0.43057 0.43750 0.45370 0.46229 0.46506 Eigenvalues --- 0.46665 0.46958 0.47055 0.47142 0.47426 Eigenvalues --- 0.47854 0.47958 0.49131 0.50008 0.52262 Eigenvalues --- 0.52876 0.54015 0.54332 0.55878 0.59410 Eigenvalues --- 0.64252 0.67640 1.26192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.38403080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47357404D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91712 0.00000 0.00000 0.00000 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2.09388 A59 2.09683 -0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 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0.00000 3.14067 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 -0.00000 -0.00000 -0.00417 D96 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.680227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995846 7.981728 6.703364 2 9 0 -2.019127 10.795476 2.824706 3 9 0 2.458115 9.483333 0.049528 4 8 0 1.048860 8.394394 4.501524 5 7 0 1.084604 11.154930 5.098721 6 7 0 2.103596 10.869121 5.935399 7 7 0 2.711636 12.476454 4.463110 8 7 0 -0.528919 7.361612 6.475421 9 7 0 3.815431 4.270353 11.915542 10 6 0 3.051743 11.688502 5.515754 11 6 0 1.465368 12.105480 4.226609 12 6 0 -0.144993 10.402893 5.142850 13 6 0 -0.085086 9.167211 4.201970 14 6 0 -1.387786 8.320199 4.370313 15 6 0 -1.375308 7.097880 3.445199 16 6 0 -1.519082 7.872600 5.797875 17 6 0 -2.201533 7.295846 8.059984 18 6 0 -0.887849 7.036260 7.763464 19 6 0 3.017117 4.742017 11.213142 20 6 0 0.112479 6.452948 8.663844 21 6 0 -0.089545 6.420107 10.051926 22 6 0 0.857738 5.856868 10.892160 23 6 0 2.035653 5.320758 10.350527 24 6 0 2.253381 5.355747 8.965933 25 6 0 1.296601 5.918260 8.134721 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200302 9.326771 2.029631 28 6 0 1.345778 9.805293 0.735367 29 6 0 0.387847 10.604200 0.126934 30 6 0 -0.755476 10.928777 0.851346 31 6 0 -0.898596 10.448952 2.144233 32 1 0 4.022037 11.722472 5.992456 33 1 0 0.810978 12.491651 3.458172 34 1 0 0.855570 7.946880 5.349865 35 1 0 -2.243420 8.954068 4.123284 36 1 0 -2.739598 7.103071 8.977561 37 1 0 -0.985832 6.854464 10.483511 38 1 0 0.697933 5.836724 11.965260 39 1 0 3.166170 4.940312 8.551261 40 1 0 1.456524 5.940777 7.062115 41 1 0 1.970603 8.710543 2.476552 42 1 0 0.536256 10.961496 -0.886371 43 1 0 -1.537081 11.549958 0.426747 44 1 0 -0.973302 11.057943 4.870498 45 1 0 -0.280342 10.077081 6.175393 46 1 0 -0.495807 6.482830 3.648753 47 1 0 -2.271324 6.491203 3.599227 48 1 0 -1.345521 7.410957 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412409 3.864388 5.493188 2.824620 0.000000 6 N 5.910255 5.165140 6.057191 3.048399 1.349096 7 N 7.602411 5.281115 5.338797 4.407892 2.190356 8 N 2.553866 5.228753 7.397038 2.729889 4.346035 9 N 9.345298 12.619928 13.031491 8.923524 10.065976 10 C 7.191936 5.809730 5.924086 3.986396 2.080445 11 C 6.560647 3.977832 5.030826 3.744492 1.345030 12 C 4.052729 3.006708 5.793418 2.422943 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744726 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199164 7.173288 2.923546 4.247551 17 C 1.715163 6.299905 9.521807 4.943126 5.870290 18 C 2.541923 6.308947 8.757194 4.029345 5.287237 19 C 8.184715 11.505389 12.141616 7.890483 9.068970 20 C 3.980243 7.582666 9.428239 4.687316 5.980282 21 C 4.700863 8.666016 10.766703 6.000061 6.952080 22 C 6.075454 9.886860 11.544484 6.878647 7.853971 23 C 6.760070 10.151441 11.118277 6.680706 7.907182 24 C 6.290420 9.249845 9.827571 5.533100 7.067665 25 C 4.973107 7.935840 8.912307 4.403719 6.056811 26 C 5.254104 2.376366 3.627589 2.356927 2.961217 27 C 6.423440 3.626838 2.351045 2.646227 3.574194 28 C 7.602110 4.082693 1.345856 4.032708 4.574777 29 C 7.847049 3.620509 2.355493 4.945424 5.050488 30 C 6.924628 2.347068 3.613778 4.796095 4.634353 31 C 5.592078 1.355991 4.072803 3.683832 3.627739 32 H 7.984312 6.884012 6.540488 4.705184 3.122399 33 H 6.735176 3.359729 4.835483 4.234700 2.133798 34 H 4.082472 4.770199 5.746513 0.978423 3.226006 35 H 2.858042 2.264375 6.243400 3.360864 4.107435 36 H 2.451463 7.211834 10.601492 6.004568 6.788777 37 H 4.427233 8.675054 11.297775 6.503501 7.195602 38 H 6.777359 10.748086 12.584938 7.897606 8.693802 39 H 7.115854 9.693486 9.665394 5.728355 7.407728 40 H 4.910986 7.321467 7.920181 3.569741 5.583962 41 H 6.562220 4.515097 2.593322 2.247237 3.692668 42 H 8.885879 4.508840 2.598926 5.990174 6.013271 43 H 7.365880 2.559652 4.513849 5.766150 5.371836 44 H 4.112564 2.312553 6.123379 3.364487 2.072793 45 H 3.470334 3.842729 6.736312 2.720303 2.045498 46 H 4.222267 4.647415 5.539232 2.601402 5.140878 47 H 3.518844 4.380668 6.627277 3.931908 5.938105 48 H 4.645736 3.477143 4.927388 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418639 6.380611 0.000000 9 N 9.068419 11.139892 7.617360 0.000000 10 C 1.321541 1.358160 5.697726 9.826975 0.000000 11 C 2.203607 1.321642 5.615926 11.226384 2.086229 12 C 2.429332 3.594723 3.342534 9.958030 3.465685 13 C 3.269802 4.340615 2.936964 9.934407 4.233514 14 C 4.597418 5.838522 2.467392 10.020240 5.689194 15 C 5.703168 6.831421 3.157241 10.328861 6.705206 16 C 4.703387 6.393438 1.304071 8.880262 5.960969 17 C 5.984671 7.994712 2.304952 7.760334 7.305166 18 C 5.194361 7.310564 1.376132 6.856445 6.497380 19 C 8.138212 10.270237 6.471681 1.163244 8.984158 20 C 5.559815 7.790020 2.454844 5.389723 6.779438 21 C 6.445882 8.704069 3.724362 4.831495 7.628928 22 C 7.158513 9.412148 4.867715 3.508887 8.229663 23 C 7.091002 9.290997 5.075289 2.592341 8.059506 24 C 6.293160 8.437409 4.238790 3.509739 7.255681 25 C 5.477160 7.648069 2.858158 4.832670 6.575349 26 C 3.964578 4.233876 4.395560 11.256472 4.548120 27 C 4.295324 4.257517 5.159176 11.407782 4.599855 28 C 5.361562 4.785054 6.514160 12.717353 5.413769 29 C 6.062362 5.263815 7.187358 13.814384 6.108308 30 C 5.833133 5.240325 6.663798 13.698329 6.068674 31 C 4.854136 4.745707 5.331746 12.485016 5.339365 32 H 2.100447 2.150474 6.321515 9.521539 1.081604 33 H 3.231117 2.150031 6.100525 12.171425 3.146382 34 H 3.231085 4.974772 1.877824 8.086145 4.341709 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847949 8.886477 3.348828 7.721685 8.157814 37 H 6.807889 9.029024 4.065803 5.637417 8.021755 38 H 7.978730 10.218771 5.828275 3.489238 9.021079 39 H 6.566778 8.585628 4.881136 3.491242 7.400370 40 H 5.096740 7.144592 2.510969 5.648938 6.162167 41 H 4.079310 4.321763 4.904913 10.593074 4.390200 42 H 7.000117 5.970287 8.263761 14.812608 6.916894 43 H 6.638020 5.933146 7.425974 14.616239 6.853795 44 H 3.261437 3.969497 4.054148 10.892015 4.124919 45 H 2.523506 4.200100 2.743279 9.134701 3.759601 46 H 5.587951 6.846488 2.960305 9.582360 6.570375 47 H 6.615421 7.835778 3.473626 10.542383 7.682451 48 H 6.030449 6.810521 4.158380 11.272824 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160552 4.732099 4.781802 3.914735 4.692342 18 C 6.613923 4.330551 4.227248 3.662228 4.346127 19 C 10.268406 8.882168 8.852262 8.889931 9.229541 20 C 7.312352 5.297712 5.226335 4.916486 5.464769 21 C 8.287071 6.321763 6.462862 6.129968 6.764717 22 C 9.156633 7.397727 7.523691 7.324265 7.872981 23 C 9.157514 7.596263 7.556289 7.515288 7.904200 24 C 8.284990 6.770660 6.533838 6.570069 6.832343 25 C 7.320077 5.580450 5.285005 5.210184 5.524692 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552210 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784423 4.698679 29 C 4.496913 5.048154 4.346782 5.135737 5.139443 30 C 4.208227 4.366492 3.844374 4.425790 4.667765 31 C 3.559312 3.092207 2.557135 3.118706 3.626217 32 H 3.130729 4.452781 5.157873 6.593406 7.550278 33 H 1.080671 2.848672 3.522509 4.802872 5.820032 34 H 4.350576 2.660072 1.921381 2.476194 3.053746 35 H 4.867976 2.746272 2.170260 1.093125 2.158437 36 H 8.079442 5.685579 5.840666 4.953336 5.698100 37 H 8.528211 6.466917 6.754103 6.299297 7.053281 38 H 9.988643 8.252618 8.483746 8.258396 8.858910 39 H 8.540198 7.240225 6.881401 7.045742 7.166030 40 H 6.785554 5.114578 4.578959 4.582308 4.737113 41 H 3.852735 3.801177 2.722401 3.875239 3.838499 42 H 5.321139 6.093246 5.431090 6.189597 6.110982 43 H 4.874655 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751615 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717579 1.402858 26 C 3.850555 6.217556 5.716515 10.204963 6.706512 27 C 4.869222 7.215420 6.517948 10.423899 7.311293 28 C 6.129577 8.516498 7.877232 11.756441 8.695976 29 C 6.577050 8.976824 8.524915 12.813363 9.496713 30 C 5.864423 8.200836 7.933888 12.644180 9.045524 31 C 4.513502 6.829043 6.574370 11.408200 7.713342 32 H 6.750065 7.912175 7.014559 8.774519 7.084408 33 H 5.677942 7.566259 7.154218 11.183177 8.003303 34 H 2.417685 4.136963 3.113551 7.022924 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747041 2.727876 4.584582 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631273 2.673415 3.409659 40 H 3.766228 4.026578 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048370 9.604957 13.828768 10.569447 43 H 6.509401 8.763861 8.638425 13.543822 9.826003 44 H 3.362189 5.082789 4.954845 9.800179 6.064188 45 H 2.556704 3.870132 3.483910 8.044567 4.413733 46 H 2.756316 4.798901 4.170231 8.520039 5.051935 47 H 2.703365 4.533285 4.421760 9.433926 5.597707 48 H 3.435156 5.727179 5.397663 10.191034 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969127 9.001199 8.951523 7.851818 6.651570 27 C 8.629578 9.523759 9.272716 8.061655 6.992807 28 C 10.015883 10.908193 10.631947 9.400235 8.358343 29 C 10.781466 11.774890 11.625484 10.447697 9.322474 30 C 10.267533 11.364183 11.378696 10.293610 9.075454 31 C 8.911665 10.034847 10.111946 9.078067 7.825089 32 H 7.842160 8.271952 7.995026 7.246026 6.760634 33 H 9.008450 9.964271 10.021282 9.128915 8.081795 34 H 5.033255 5.923275 5.770246 4.663024 3.473505 35 H 6.797715 8.063963 8.383911 7.524652 6.151383 36 H 2.939979 4.261401 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177812 8.955690 8.572885 7.310724 6.345550 42 H 11.860109 12.841120 12.662306 11.464765 10.363034 43 H 11.002491 12.152008 12.249440 11.209530 9.957844 44 H 7.009832 8.164821 8.485271 7.726520 6.497997 45 H 5.332670 6.430654 6.739302 6.041346 4.860197 46 H 6.416355 7.395327 7.257581 6.091039 4.863680 47 H 6.811941 7.961173 8.093210 7.110819 5.799057 48 H 7.819024 8.911513 8.890392 7.765931 6.489638 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422689 6.202816 6.990151 7.062973 33 H 3.023753 3.494105 3.862149 3.852098 3.419341 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047408 5.008484 5.061355 4.101101 36 H 7.271916 8.291042 9.587808 10.018603 9.198268 37 H 8.272817 9.075217 10.448450 11.099829 10.460960 38 H 9.976796 10.542748 11.928107 12.766007 12.310991 39 H 8.078129 8.101686 9.384565 10.524637 10.513311 40 H 5.842195 6.070955 7.414479 8.425338 8.267209 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027122 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330250 3.685965 4.787276 5.492699 5.259216 47 H 4.009713 4.749343 5.680521 6.003729 5.435137 48 H 2.665282 3.207410 3.967532 4.284916 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375210 0.000000 33 H 2.970134 4.162347 0.000000 34 H 4.428717 4.969359 4.922950 0.000000 35 H 2.821325 7.100269 4.720828 3.481762 0.000000 36 H 7.828064 8.716044 8.491586 5.176623 5.218849 37 H 9.081383 8.303362 9.184867 5.562235 6.814862 38 H 10.966957 9.020315 10.801453 6.945579 8.936777 39 H 9.376431 7.299156 9.407933 4.962586 8.061072 40 H 7.075012 6.415140 7.504604 2.705069 5.604127 41 H 3.371173 5.063762 4.074935 3.175281 4.530897 42 H 3.392059 7.749066 4.614315 6.934011 6.070668 43 H 2.137670 7.868334 3.948380 6.553170 4.571865 44 H 2.794454 5.162732 2.689580 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551382 3.053847 46 H 4.260979 7.304636 6.152230 2.619817 3.063715 47 H 4.434543 8.526436 6.747286 3.867970 2.518158 48 H 3.081187 7.766450 5.620254 3.720713 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324949 0.000000 38 H 4.727219 2.463015 0.000000 39 H 6.303757 4.963536 4.307103 0.000000 40 H 4.756816 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734811 9.995705 7.248870 5.381753 42 H 11.086741 12.184362 13.836685 11.499565 9.446319 43 H 9.712738 11.112607 13.068038 11.481103 9.189815 44 H 5.968985 7.012511 8.966036 8.252797 6.073930 45 H 4.769153 5.426127 7.242943 6.626431 4.572963 46 H 5.815109 6.862372 8.426551 6.310628 3.969441 47 H 5.433244 7.012690 8.901424 7.516265 5.117755 48 H 6.732371 8.112310 9.908607 8.019868 5.635955 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952278 4.506312 0.000000 45 H 4.540441 7.163626 6.065945 1.773425 0.000000 46 H 3.524193 6.456853 6.094371 4.759445 4.398747 47 H 4.917297 6.927237 6.016207 4.914886 4.843466 48 H 3.562545 5.190041 4.588581 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594915654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050941344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000026 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 68. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3144 1674. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 68. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2241 199. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000278 -0.000003087 -0.000001903 2 9 -0.000000506 -0.000001494 -0.000000894 3 9 0.000002232 0.000002842 0.000001357 4 8 0.000000691 0.000000793 0.000000400 5 7 -0.000002153 0.000000588 0.000001033 6 7 -0.000002321 0.000001491 0.000001386 7 7 -0.000002606 0.000002169 0.000002108 8 7 0.000000406 -0.000000918 -0.000000835 9 7 0.000000018 0.000001765 0.000001108 10 6 -0.000002782 0.000002424 0.000002085 11 6 -0.000002427 0.000001175 0.000001376 12 6 -0.000001367 -0.000000309 0.000000080 13 6 0.000000030 -0.000000114 -0.000000102 14 6 0.000000799 -0.000001225 -0.000001030 15 6 0.000002322 -0.000001089 -0.000001240 16 6 0.000000499 -0.000001725 -0.000001097 17 6 -0.000000474 -0.000002679 -0.000001648 18 6 -0.000000002 -0.000001452 -0.000000982 19 6 0.000000016 0.000001215 0.000000772 20 6 -0.000000005 -0.000000805 -0.000000553 21 6 -0.000000787 -0.000001269 -0.000000575 22 6 -0.000000769 -0.000000600 -0.000000216 23 6 0.000000093 0.000000482 0.000000339 24 6 0.000000775 0.000000981 0.000000519 25 6 0.000000769 0.000000342 0.000000002 26 6 0.000000556 0.000000250 0.000000073 27 6 0.000001211 0.000001383 0.000000673 28 6 0.000001488 0.000001823 0.000000778 29 6 0.000001192 0.000001054 0.000000447 30 6 0.000000511 -0.000000066 -0.000000117 31 6 0.000000246 -0.000000408 -0.000000396 32 1 -0.000003067 0.000003055 0.000002661 33 1 -0.000002326 0.000000837 0.000000971 34 1 0.000000559 0.000000483 0.000000145 35 1 0.000000387 -0.000001974 -0.000001346 36 1 -0.000000773 -0.000003302 -0.000001998 37 1 -0.000001371 -0.000002121 -0.000001051 38 1 -0.000001342 -0.000000942 -0.000000306 39 1 0.000001352 0.000001856 0.000000889 40 1 0.000001332 0.000000663 0.000000143 41 1 0.000001524 0.000001962 0.000000960 42 1 0.000001454 0.000001385 0.000000585 43 1 0.000000224 -0.000000646 -0.000000462 44 1 -0.000001842 -0.000001013 -0.000000211 45 1 -0.000001721 -0.000000677 -0.000000079 46 1 0.000002775 -0.000000368 -0.000000851 47 1 0.000002792 -0.000001875 -0.000001843 48 1 0.000002666 -0.000000860 -0.000001154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000036 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= 5.14D-11 DEPred=-1.68D-11 R=-3.06D+00 Trust test=-3.06D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -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 0.00323 0.00440 0.00780 Eigenvalues --- 0.00868 0.00993 0.01494 0.01586 0.01654 Eigenvalues --- 0.01809 0.01904 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02243 0.02287 0.02293 0.02442 Eigenvalues --- 0.02488 0.02585 0.03180 0.03434 0.04601 Eigenvalues --- 0.04818 0.04867 0.05163 0.05519 0.05555 Eigenvalues --- 0.05640 0.06041 0.06436 0.06701 0.06951 Eigenvalues --- 0.07619 0.08460 0.08483 0.09425 0.12523 Eigenvalues --- 0.15127 0.15651 0.15771 0.15916 0.15989 Eigenvalues --- 0.15999 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16023 0.16055 0.16147 0.16907 0.18454 Eigenvalues --- 0.19362 0.20199 0.20817 0.22019 0.22141 Eigenvalues --- 0.22651 0.22980 0.23423 0.23650 0.23920 Eigenvalues --- 0.24398 0.24739 0.24925 0.24976 0.25032 Eigenvalues --- 0.25174 0.25521 0.25783 0.25848 0.27168 Eigenvalues --- 0.28047 0.29462 0.30201 0.30377 0.30510 Eigenvalues --- 0.31790 0.33362 0.34404 0.34472 0.34537 Eigenvalues --- 0.34653 0.34706 0.34938 0.34987 0.35311 Eigenvalues --- 0.35361 0.35388 0.35422 0.35437 0.35459 Eigenvalues --- 0.35728 0.35947 0.35988 0.36559 0.37160 Eigenvalues --- 0.40297 0.41240 0.42073 0.42303 0.42333 Eigenvalues --- 0.43071 0.43788 0.45371 0.46234 0.46534 Eigenvalues --- 0.46669 0.46961 0.47052 0.47141 0.47429 Eigenvalues --- 0.47856 0.47969 0.49197 0.50023 0.52304 Eigenvalues --- 0.52878 0.54004 0.54335 0.55907 0.59399 Eigenvalues --- 0.64348 0.67663 1.26231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.74790986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56828946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 -0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 -0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 -0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 -0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 -0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 -0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 -0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 -0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D12 -3.05314 0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09610 D14 -1.55950 -0.00000 0.00000 -0.00001 -0.00001 -1.55951 D15 2.58407 -0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53485 -0.00000 0.00000 -0.00001 -0.00001 0.53483 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00002 -0.00002 -0.66616 D19 -2.71537 -0.00000 0.00000 -0.00002 -0.00002 -2.71539 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12923 D22 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D25 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 0.00000 0.00000 0.00000 0.00000 0.01489 D29 -3.13816 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14067 D85 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11492 0.00000 0.00000 -0.00000 -0.00000 -3.11492 D88 0.01657 -0.00000 0.00000 -0.00000 -0.00000 0.01657 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D91 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D92 -3.13075 -0.00000 0.00000 -0.00000 -0.00000 -3.13075 D93 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D94 0.00317 -0.00000 0.00000 -0.00000 -0.00000 0.00317 D95 -0.00417 -0.00000 0.00000 0.00000 0.00000 -0.00417 D96 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13311 -0.00000 0.00000 0.00000 0.00000 -3.13311 D99 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D100 0.00480 -0.00000 0.00000 0.00000 0.00000 0.00480 D101 -3.10320 -0.00000 0.00000 -0.00000 -0.00000 -3.10320 D102 0.03181 -0.00000 0.00000 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0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-1.181462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981723 6.703364 2 9 0 -2.019125 10.795487 2.824708 3 9 0 2.458101 9.483314 0.049519 4 8 0 1.048857 8.394397 4.501523 5 7 0 1.084613 11.154927 5.098722 6 7 0 2.103595 10.869118 5.935411 7 7 0 2.711663 12.476427 4.463108 8 7 0 -0.528920 7.361620 6.475423 9 7 0 3.815438 4.270368 11.915544 10 6 0 3.051754 11.688486 5.515764 11 6 0 1.465393 12.105464 4.226602 12 6 0 -0.144990 10.402899 5.142849 13 6 0 -0.085088 9.167216 4.201969 14 6 0 -1.387790 8.320206 4.370315 15 6 0 -1.375317 7.097889 3.445201 16 6 0 -1.519084 7.872605 5.797878 17 6 0 -2.201537 7.295838 8.059982 18 6 0 -0.887852 7.036260 7.763464 19 6 0 3.017123 4.742030 11.213144 20 6 0 0.112478 6.452951 8.663845 21 6 0 -0.089565 6.420068 10.051923 22 6 0 0.857720 5.856833 10.892157 23 6 0 2.035657 5.320767 10.350529 24 6 0 2.253405 5.355797 8.965939 25 6 0 1.296623 5.918305 8.134727 26 6 0 0.059695 9.645614 2.766266 27 6 0 1.200293 9.326764 2.029627 28 6 0 1.345767 9.805282 0.735360 29 6 0 0.387839 10.604192 0.126929 30 6 0 -0.755480 10.928777 0.851344 31 6 0 -0.898598 10.448957 2.144232 32 1 0 4.022044 11.722451 5.992474 33 1 0 0.811012 12.491632 3.458156 34 1 0 0.855567 7.946885 5.349864 35 1 0 -2.243423 8.954078 4.123290 36 1 0 -2.739605 7.103059 8.977557 37 1 0 -0.985870 6.854389 10.483507 38 1 0 0.697899 5.836657 11.965254 39 1 0 3.166210 4.940396 8.551269 40 1 0 1.456561 5.940852 7.062124 41 1 0 1.970593 8.710533 2.476546 42 1 0 0.536246 10.961484 -0.886378 43 1 0 -1.537084 11.549961 0.426746 44 1 0 -0.973295 11.057954 4.870497 45 1 0 -0.280342 10.077087 6.175391 46 1 0 -0.495816 6.482838 3.648750 47 1 0 -2.271334 6.491212 3.599233 48 1 0 -1.345536 7.410966 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890321 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412419 3.864392 5.493197 2.824615 0.000000 6 N 5.910258 5.165145 6.057216 3.048402 1.349096 7 N 7.602422 5.281124 5.338801 4.407876 2.190356 8 N 2.553866 5.228755 7.397035 2.729889 4.346030 9 N 9.345299 12.619928 13.031490 8.923525 10.065963 10 C 7.191940 5.809737 5.924108 3.986389 2.080445 11 C 6.560662 3.977840 5.030822 3.744475 1.345030 12 C 4.052741 3.006707 5.793422 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441304 3.831317 15 C 3.744719 3.804173 5.649425 2.945059 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247551 17 C 1.715163 6.299913 9.521806 4.943129 5.870299 18 C 2.541923 6.308953 8.757193 4.029347 5.287238 19 C 8.184716 11.505390 12.141615 7.890483 9.068958 20 C 3.980243 7.582669 9.428238 4.687318 5.980278 21 C 4.700862 8.666033 10.766716 6.000077 6.952106 22 C 6.075454 9.886873 11.544496 6.878660 7.853990 23 C 6.760071 10.151443 11.118276 6.680707 7.907173 24 C 6.290422 9.249836 9.827556 5.533086 7.067627 25 C 4.973109 7.935829 8.912290 4.403702 6.056772 26 C 5.254107 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351045 2.646226 3.574200 28 C 7.602111 4.082693 1.345856 4.032708 4.574786 29 C 7.847051 3.620508 2.355493 4.945423 5.050498 30 C 6.924632 2.347068 3.613778 4.796094 4.634362 31 C 5.592083 1.355991 4.072803 3.683832 3.627745 32 H 7.984313 6.884020 6.540518 4.705180 3.122399 33 H 6.735196 3.359738 4.835462 4.234680 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.225998 35 H 2.858042 2.264379 6.243399 3.360864 4.107436 36 H 2.451462 7.211842 10.601492 6.004571 6.788787 37 H 4.427232 8.675083 11.297800 6.503527 7.195653 38 H 6.777358 10.748107 12.584958 7.897626 8.693838 39 H 7.115857 9.693467 9.665366 5.728330 7.407667 40 H 4.910991 7.321446 7.920148 3.569704 5.583893 41 H 6.562219 4.515097 2.593322 2.247236 3.692673 42 H 8.885881 4.508840 2.598926 5.990174 6.013281 43 H 7.365885 2.559652 4.513849 5.766150 5.371844 44 H 4.112582 2.312553 6.123382 3.364487 2.072794 45 H 3.470345 3.842727 6.736316 2.720303 2.045497 46 H 4.222262 4.647414 5.539219 2.601403 5.140875 47 H 3.518832 4.380671 6.627269 3.931909 5.938104 48 H 4.645729 3.477142 4.927382 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418630 6.380599 0.000000 9 N 9.068401 11.139862 7.617361 0.000000 10 C 1.321541 1.358160 5.697713 9.826946 0.000000 11 C 2.203607 1.321642 5.615918 11.226364 2.086229 12 C 2.429331 3.594723 3.342534 9.958027 3.465684 13 C 3.269806 4.340610 2.936964 9.934407 4.233514 14 C 4.597417 5.838518 2.467393 10.020241 5.689192 15 C 5.703171 6.831414 3.157244 10.328868 6.705205 16 C 4.703383 6.393434 1.304071 8.880263 5.960964 17 C 5.984672 7.994719 2.304952 7.760336 7.305167 18 C 5.194356 7.310559 1.376133 6.856446 6.497373 19 C 8.138194 10.270209 6.471682 1.163244 8.984130 20 C 5.559805 7.790008 2.454844 5.389724 6.779424 21 C 6.445903 8.704092 3.724366 4.831495 7.628948 22 C 7.158529 9.412162 4.867719 3.508887 8.229675 23 C 7.090986 9.290973 5.075291 2.592341 8.059482 24 C 6.293112 8.437350 4.238788 3.509740 7.255620 25 C 5.477111 7.648012 2.858155 4.832670 6.575290 26 C 3.964590 4.233876 4.395560 11.256472 4.548129 27 C 4.295342 4.257517 5.159174 11.407782 4.599869 28 C 5.361584 4.785059 6.514159 12.717352 5.413789 29 C 6.062382 5.263826 7.187357 13.814384 6.108329 30 C 5.833148 5.240338 6.663799 13.698329 6.068691 31 C 4.854147 4.745714 5.331747 12.485016 5.339377 32 H 2.100447 2.150474 6.321500 9.521501 1.081604 33 H 3.231117 2.150031 6.100520 12.171407 3.146382 34 H 3.231081 4.974754 1.877824 8.086146 4.341697 35 H 5.084066 6.088949 3.317827 10.925482 6.120038 36 H 6.847951 8.886487 3.348829 7.721689 8.157817 37 H 6.807937 9.029078 4.065811 5.637415 8.021805 38 H 7.978763 10.218806 5.828279 3.489238 9.021112 39 H 6.566705 8.585537 4.881132 3.491243 7.400278 40 H 5.096659 7.144502 2.510962 5.648938 6.162074 41 H 4.079330 4.321756 4.904911 10.593073 4.390212 42 H 7.000138 5.970301 8.263760 14.812608 6.916917 43 H 6.638034 5.933162 7.425975 14.616239 6.853811 44 H 3.261435 3.969502 4.054151 10.892014 4.124919 45 H 2.523501 4.200100 2.743277 9.134700 3.759598 46 H 5.587953 6.846475 2.960310 9.582370 6.570371 47 H 6.615421 7.835773 3.473627 10.542389 7.682448 48 H 6.030457 6.810518 4.158384 11.272833 6.881269 11 12 13 14 15 11 C 0.000000 12 C 2.516261 0.000000 13 C 3.322333 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160563 4.732111 4.781806 3.914735 4.692337 18 C 6.613923 4.330557 4.227251 3.662228 4.346127 19 C 10.268388 8.882166 8.852263 8.889933 9.229547 20 C 7.312346 5.297716 5.226337 4.916487 5.464771 21 C 8.287097 6.321789 6.462879 6.129974 6.764716 22 C 9.156651 7.397748 7.523704 7.324270 7.872981 23 C 9.157499 7.596263 7.556290 7.515290 7.904205 24 C 8.284943 6.770639 6.533825 6.570067 6.832354 25 C 7.320031 5.580426 5.284991 5.210182 5.524702 26 C 3.187385 2.502704 1.520221 2.534738 3.001853 27 C 3.552204 3.558091 2.529177 3.631826 3.688564 28 C 4.182573 4.690998 3.804189 4.784421 4.698672 29 C 4.496916 5.048156 4.346782 5.135736 5.139437 30 C 4.208234 4.366493 3.844375 4.425790 4.667762 31 C 3.559316 3.092208 2.557135 3.118707 3.626215 32 H 3.130729 4.452780 5.157875 6.593404 7.550277 33 H 1.080671 2.848673 3.522499 4.802870 5.820023 34 H 4.350561 2.660070 1.921380 2.476194 3.053749 35 H 4.867979 2.746271 2.170259 1.093125 2.158437 36 H 8.079457 5.685592 5.840671 4.953335 5.698094 37 H 8.528266 6.466964 6.754131 6.299307 7.053277 38 H 9.988680 8.252650 8.483766 8.258403 8.858908 39 H 8.540125 7.240187 6.881378 7.045737 7.166044 40 H 6.785477 5.114532 4.578929 4.582302 4.737130 41 H 3.852724 3.801179 2.722402 3.875236 3.838493 42 H 5.321144 6.093249 5.431090 6.189595 6.110976 43 H 4.874665 5.049288 4.694473 5.099544 5.381282 44 H 2.731131 1.090579 2.193338 2.813760 4.227908 45 H 3.310541 1.091154 2.181831 2.751612 4.186709 46 H 5.982823 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204963 6.706514 27 C 4.869220 7.215421 6.517949 10.423898 7.311293 28 C 6.129575 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976826 8.524917 12.813362 9.496714 30 C 5.864424 8.200841 7.933891 12.644180 9.045526 31 C 4.513504 6.829048 6.574373 11.408201 7.713345 32 H 6.750058 7.912171 7.014547 8.774483 7.084389 33 H 5.677944 7.566275 7.154223 11.183161 8.003301 34 H 2.417685 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824541 2.747034 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175030 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026586 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239022 9.652584 6.843386 42 H 7.644922 10.048372 9.604958 13.828767 10.569447 43 H 6.509403 8.763867 8.638428 13.543822 9.826005 44 H 3.362196 5.082805 4.954854 9.800179 6.064194 45 H 2.556704 3.870144 3.483916 8.044567 4.413737 46 H 2.756317 4.798898 4.170233 8.520048 5.051940 47 H 2.703362 4.533274 4.421756 9.433931 5.597706 48 H 3.435156 5.727175 5.397663 10.191041 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969142 9.001212 8.951524 7.851805 6.651556 27 C 8.629592 9.523771 9.272716 8.061641 6.992791 28 C 10.015897 10.908206 10.631947 9.400221 8.358327 29 C 10.781481 11.774903 11.625484 10.447683 9.322460 30 C 10.267549 11.364196 11.378697 10.293598 9.075441 31 C 8.911681 10.034861 10.111948 9.078055 7.825077 32 H 7.842176 8.271960 7.994995 7.245956 6.760568 33 H 9.008479 9.964291 10.021271 9.128873 8.081755 34 H 5.033270 5.923287 5.770247 4.663012 3.473489 35 H 6.797720 8.063967 8.383912 7.524648 6.151379 36 H 2.939974 4.261398 5.278706 5.289915 4.290121 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177825 8.955702 8.572885 7.310708 6.345532 42 H 11.860124 12.841133 12.662306 11.464751 10.363019 43 H 11.002507 12.152021 12.249441 11.209518 9.957832 44 H 7.009860 8.164843 8.485273 7.726502 6.497977 45 H 5.332699 6.430676 6.739303 6.041325 4.860173 46 H 6.416355 7.395329 7.257590 6.091054 4.863694 47 H 6.811930 7.961165 8.093214 7.110834 5.799072 48 H 7.819025 8.911515 8.890399 7.765942 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515603 5.422707 6.202841 6.990176 7.062993 33 H 3.023740 3.494084 3.862131 3.852087 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061356 4.101103 36 H 7.271919 8.291043 9.587809 10.018606 9.198272 37 H 8.272844 9.075243 10.448476 11.099856 10.460988 38 H 9.976816 10.542768 11.928128 12.766029 12.311012 39 H 8.078105 8.101659 9.384539 10.524612 10.513288 40 H 5.842165 6.070923 7.414447 8.425309 8.267183 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465717 5.684369 6.108044 5.412635 46 H 3.330244 3.685955 4.787265 5.492689 5.259210 47 H 4.009711 4.749338 5.680515 6.003724 5.435135 48 H 2.665281 3.207406 3.967526 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375223 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969348 4.922933 0.000000 35 H 2.821327 7.100269 4.720833 3.481761 0.000000 36 H 7.828069 8.716042 8.491607 5.176626 5.218848 37 H 9.081411 8.303409 9.184925 5.562259 6.814872 38 H 10.966977 9.020345 10.801491 6.945596 8.936783 39 H 9.376409 7.299052 9.407866 4.962564 8.061065 40 H 7.074987 6.415040 7.504534 2.705031 5.604120 41 H 3.371173 5.063778 4.074911 3.175279 4.530895 42 H 3.392059 7.749094 4.614307 6.934010 6.070669 43 H 2.137670 7.868353 3.948385 6.553170 4.571867 44 H 2.794455 5.162732 2.689590 3.640505 2.568625 45 H 4.095214 4.609903 3.795319 2.551380 3.053843 46 H 4.260975 7.304632 6.152214 2.619821 3.063714 47 H 4.434543 8.526433 6.747281 3.867972 2.518159 48 H 3.081184 7.766456 5.620244 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324931 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756828 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734836 9.995724 7.248841 5.381718 42 H 11.086743 12.184389 13.836707 11.499540 9.446291 43 H 9.712743 11.112636 13.068060 11.481081 9.189791 44 H 5.969002 7.012559 8.966070 8.252763 6.073891 45 H 4.769166 5.426178 7.242977 6.626395 4.572916 46 H 5.815105 6.862369 8.426551 6.310647 3.969465 47 H 5.433232 7.012670 8.901410 7.516288 5.117784 48 H 6.732365 8.112309 9.908608 8.019881 5.635969 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506313 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524182 6.456843 6.094365 4.759447 4.398747 47 H 4.917291 6.927232 6.016207 4.914890 4.843464 48 H 3.562542 5.190034 4.588577 4.421628 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594002807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050028639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000023 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2382 2207. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000207 -0.000003109 -0.000002027 2 9 -0.000000393 -0.000001548 -0.000000907 3 9 0.000002227 0.000002865 0.000001340 4 8 0.000000611 0.000000799 0.000000261 5 7 -0.000001928 0.000000981 0.000000777 6 7 -0.000002203 0.000001415 0.000001553 7 7 -0.000003103 0.000002432 0.000002110 8 7 0.000000364 -0.000000915 -0.000000562 9 7 0.000000023 0.000001770 0.000001115 10 6 -0.000002701 0.000002038 0.000002137 11 6 -0.000002386 0.000001108 0.000001250 12 6 -0.000001544 -0.000000519 0.000000069 13 6 0.000000290 -0.000000039 -0.000000160 14 6 0.000000763 -0.000001378 -0.000000936 15 6 0.000002405 -0.000001015 -0.000001167 16 6 0.000000355 -0.000001614 -0.000001212 17 6 -0.000000361 -0.000002644 -0.000001691 18 6 0.000000049 -0.000001552 -0.000000985 19 6 0.000000149 0.000001120 0.000000862 20 6 -0.000000014 -0.000000812 -0.000000455 21 6 -0.000000746 -0.000001204 -0.000000777 22 6 -0.000000674 -0.000000604 -0.000000240 23 6 -0.000000155 0.000000614 0.000000327 24 6 0.000000734 0.000000981 0.000000384 25 6 0.000000698 0.000000287 0.000000096 26 6 0.000000509 0.000000299 0.000000077 27 6 0.000001292 0.000001417 0.000000580 28 6 0.000001494 0.000001729 0.000000958 29 6 0.000001234 0.000001090 0.000000362 30 6 0.000000542 -0.000000050 -0.000000188 31 6 0.000000068 -0.000000424 -0.000000172 32 1 -0.000003003 0.000003093 0.000002682 33 1 -0.000002242 0.000000757 0.000001085 34 1 0.000000533 0.000000422 0.000000287 35 1 0.000000355 -0.000001922 -0.000001373 36 1 -0.000000707 -0.000003331 -0.000001970 37 1 -0.000001385 -0.000002069 -0.000001055 38 1 -0.000001317 -0.000000928 -0.000000311 39 1 0.000001346 0.000001817 0.000000911 40 1 0.000001311 0.000000648 0.000000121 41 1 0.000001486 0.000001992 0.000000931 42 1 0.000001445 0.000001393 0.000000583 43 1 0.000000203 -0.000000638 -0.000000477 44 1 -0.000001854 -0.000000983 -0.000000317 45 1 -0.000001738 -0.000000634 0.000000006 46 1 0.000002742 -0.000000366 -0.000000864 47 1 0.000002764 -0.000001909 -0.000001859 48 1 0.000002667 -0.000000859 -0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003331 RMS 0.000001388 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 0.000000047 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= -6.00D-11 DEPred=-1.18D-11 R= 5.08D+00 Trust test= 5.08D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00248 0.00315 0.00343 0.00464 0.00758 Eigenvalues --- 0.00870 0.00994 0.01492 0.01588 0.01653 Eigenvalues --- 0.01809 0.01904 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02171 0.02179 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02243 0.02287 0.02295 0.02441 Eigenvalues --- 0.02488 0.02588 0.03183 0.03435 0.04600 Eigenvalues --- 0.04820 0.04873 0.05163 0.05516 0.05552 Eigenvalues --- 0.05641 0.06042 0.06472 0.06695 0.06963 Eigenvalues --- 0.07549 0.08463 0.08484 0.09423 0.12508 Eigenvalues --- 0.15071 0.15652 0.15747 0.15911 0.15990 Eigenvalues --- 0.15999 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16022 0.16055 0.16143 0.16875 0.18459 Eigenvalues --- 0.19358 0.20182 0.20871 0.22016 0.22146 Eigenvalues --- 0.22677 0.22979 0.23421 0.23657 0.23915 Eigenvalues --- 0.24393 0.24739 0.24926 0.24974 0.25029 Eigenvalues --- 0.25175 0.25510 0.25775 0.25847 0.27152 Eigenvalues --- 0.28041 0.29463 0.30204 0.30370 0.30486 Eigenvalues --- 0.31736 0.33361 0.34402 0.34470 0.34537 Eigenvalues --- 0.34652 0.34708 0.34939 0.34981 0.35311 Eigenvalues --- 0.35361 0.35389 0.35422 0.35436 0.35458 Eigenvalues --- 0.35725 0.35946 0.35985 0.36557 0.37157 Eigenvalues --- 0.40330 0.41242 0.42068 0.42310 0.42323 Eigenvalues --- 0.43060 0.43755 0.45371 0.46228 0.46506 Eigenvalues --- 0.46668 0.46957 0.47065 0.47147 0.47428 Eigenvalues --- 0.47857 0.47968 0.49162 0.50013 0.52263 Eigenvalues --- 0.52879 0.54032 0.54342 0.55884 0.59419 Eigenvalues --- 0.64263 0.67643 1.26215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.75625808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48469437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.227708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981727 6.703364 2 9 0 -2.019126 10.795477 2.824706 3 9 0 2.458114 9.483332 0.049528 4 8 0 1.048860 8.394394 4.501524 5 7 0 1.084605 11.154930 5.098721 6 7 0 2.103596 10.869121 5.935399 7 7 0 2.711638 12.476452 4.463110 8 7 0 -0.528919 7.361613 6.475421 9 7 0 3.815431 4.270354 11.915542 10 6 0 3.051745 11.688501 5.515754 11 6 0 1.465370 12.105479 4.226608 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085086 9.167211 4.201970 14 6 0 -1.387787 8.320199 4.370313 15 6 0 -1.375309 7.097881 3.445199 16 6 0 -1.519082 7.872600 5.797875 17 6 0 -2.201533 7.295845 8.059983 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017117 4.742018 11.213143 20 6 0 0.112478 6.452948 8.663844 21 6 0 -0.089547 6.420104 10.051926 22 6 0 0.857736 5.856865 10.892159 23 6 0 2.035653 5.320759 10.350528 24 6 0 2.253383 5.355751 8.965934 25 6 0 1.296603 5.918263 8.134722 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200301 9.326770 2.029631 28 6 0 1.345777 9.805292 0.735367 29 6 0 0.387847 10.604200 0.126934 30 6 0 -0.755477 10.928777 0.851346 31 6 0 -0.898596 10.448953 2.144233 32 1 0 4.022038 11.722470 5.992456 33 1 0 0.810980 12.491650 3.458172 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243421 8.954069 4.123285 36 1 0 -2.739599 7.103069 8.977561 37 1 0 -0.985835 6.854458 10.483510 38 1 0 0.697930 5.836718 11.965260 39 1 0 3.166173 4.940319 8.551262 40 1 0 1.456527 5.940784 7.062116 41 1 0 1.970602 8.710542 2.476551 42 1 0 0.536255 10.961495 -0.886372 43 1 0 -1.537082 11.549958 0.426747 44 1 0 -0.973301 11.057944 4.870498 45 1 0 -0.280342 10.077082 6.175393 46 1 0 -0.495808 6.482831 3.648752 47 1 0 -2.271325 6.491204 3.599227 48 1 0 -1.345523 7.410958 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890313 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412410 3.864388 5.493188 2.824620 0.000000 6 N 5.910256 5.165140 6.057192 3.048399 1.349096 7 N 7.602413 5.281115 5.338797 4.407891 2.190356 8 N 2.553866 5.228753 7.397038 2.729889 4.346035 9 N 9.345298 12.619928 13.031491 8.923525 10.065975 10 C 7.191937 5.809730 5.924086 3.986395 2.080445 11 C 6.560648 3.977832 5.030826 3.744491 1.345030 12 C 4.052730 3.006708 5.793418 2.422943 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744725 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199165 7.173287 2.923546 4.247552 17 C 1.715163 6.299906 9.521807 4.943126 5.870291 18 C 2.541923 6.308948 8.757194 4.029345 5.287237 19 C 8.184715 11.505389 12.141616 7.890483 9.068969 20 C 3.980243 7.582666 9.428239 4.687316 5.980282 21 C 4.700863 8.666018 10.766704 6.000063 6.952083 22 C 6.075454 9.886861 11.544485 6.878648 7.853973 23 C 6.760070 10.151441 11.118277 6.680707 7.907182 24 C 6.290420 9.249844 9.827570 5.533099 7.067662 25 C 4.973107 7.935839 8.912305 4.403717 6.056808 26 C 5.254104 2.376366 3.627590 2.356927 2.961217 27 C 6.423440 3.626838 2.351045 2.646227 3.574194 28 C 7.602110 4.082693 1.345856 4.032708 4.574778 29 C 7.847049 3.620509 2.355493 4.945424 5.050489 30 C 6.924628 2.347068 3.613778 4.796095 4.634354 31 C 5.592078 1.355991 4.072803 3.683832 3.627739 32 H 7.984313 6.884012 6.540489 4.705184 3.122399 33 H 6.735177 3.359730 4.835482 4.234699 2.133798 34 H 4.082472 4.770199 5.746513 0.978423 3.226006 35 H 2.858042 2.264376 6.243400 3.360864 4.107435 36 H 2.451463 7.211835 10.601492 6.004568 6.788778 37 H 4.427233 8.675056 11.297777 6.503503 7.195606 38 H 6.777359 10.748088 12.584940 7.897608 8.693806 39 H 7.115854 9.693484 9.665392 5.728353 7.407723 40 H 4.910986 7.321465 7.920178 3.569738 5.583956 41 H 6.562220 4.515097 2.593322 2.247237 3.692668 42 H 8.885879 4.508840 2.598926 5.990174 6.013272 43 H 7.365880 2.559652 4.513849 5.766150 5.371836 44 H 4.112566 2.312553 6.123379 3.364487 2.072793 45 H 3.470336 3.842729 6.736313 2.720303 2.045498 46 H 4.222267 4.647415 5.539231 2.601402 5.140878 47 H 3.518843 4.380668 6.627277 3.931908 5.938105 48 H 4.645735 3.477143 4.927388 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418639 6.380610 0.000000 9 N 9.068418 11.139890 7.617360 0.000000 10 C 1.321541 1.358161 5.697725 9.826973 0.000000 11 C 2.203607 1.321642 5.615925 11.226383 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269802 4.340615 2.936964 9.934407 4.233514 14 C 4.597418 5.838521 2.467392 10.020240 5.689194 15 C 5.703168 6.831420 3.157242 10.328862 6.705206 16 C 4.703387 6.393438 1.304071 8.880262 5.960969 17 C 5.984672 7.994713 2.304952 7.760334 7.305166 18 C 5.194361 7.310564 1.376132 6.856445 6.497380 19 C 8.138211 10.270235 6.471681 1.163244 8.984156 20 C 5.559815 7.790019 2.454844 5.389723 6.779437 21 C 6.445884 8.704071 3.724362 4.831495 7.628930 22 C 7.158515 9.412150 4.867715 3.508887 8.229665 23 C 7.091001 9.290995 5.075290 2.592341 8.059505 24 C 6.293156 8.437405 4.238790 3.509739 7.255676 25 C 5.477156 7.648065 2.858158 4.832670 6.575344 26 C 3.964578 4.233876 4.395560 11.256472 4.548121 27 C 4.295324 4.257517 5.159176 11.407782 4.599855 28 C 5.361563 4.785054 6.514160 12.717353 5.413770 29 C 6.062363 5.263815 7.187358 13.814384 6.108309 30 C 5.833134 5.240326 6.663798 13.698329 6.068675 31 C 4.854137 4.745707 5.331746 12.485016 5.339366 32 H 2.100447 2.150474 6.321514 9.521537 1.081604 33 H 3.231117 2.150031 6.100525 12.171424 3.146382 34 H 3.231085 4.974771 1.877824 8.086145 4.341708 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847950 8.886478 3.348828 7.721685 8.157815 37 H 6.807894 9.029029 4.065804 5.637417 8.021760 38 H 7.978734 10.218774 5.828275 3.489238 9.021082 39 H 6.566772 8.585621 4.881135 3.491242 7.400362 40 H 5.096734 7.144585 2.510969 5.648938 6.162159 41 H 4.079311 4.321762 4.904913 10.593074 4.390201 42 H 7.000118 5.970288 8.263761 14.812608 6.916895 43 H 6.638021 5.933147 7.425974 14.616239 6.853795 44 H 3.261437 3.969497 4.054148 10.892015 4.124919 45 H 2.523506 4.200100 2.743279 9.134701 3.759600 46 H 5.587951 6.846487 2.960306 9.582361 6.570375 47 H 6.615421 7.835778 3.473627 10.542384 7.682450 48 H 6.030450 6.810520 4.158381 11.272825 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160553 4.732101 4.781802 3.914735 4.692341 18 C 6.613923 4.330551 4.227248 3.662228 4.346127 19 C 10.268405 8.882168 8.852262 8.889931 9.229542 20 C 7.312352 5.297713 5.226335 4.916486 5.464769 21 C 8.287073 6.321765 6.462864 6.129969 6.764717 22 C 9.156635 7.397729 7.523692 7.324266 7.872981 23 C 9.157513 7.596263 7.556289 7.515288 7.904200 24 C 8.284986 6.770659 6.533837 6.570068 6.832344 25 C 7.320073 5.580448 5.285004 5.210184 5.524693 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552210 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784423 4.698678 29 C 4.496913 5.048154 4.346782 5.135737 5.139443 30 C 4.208228 4.366492 3.844374 4.425790 4.667765 31 C 3.559312 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593406 7.550277 33 H 1.080671 2.848672 3.522508 4.802872 5.820032 34 H 4.350576 2.660071 1.921381 2.476194 3.053746 35 H 4.867976 2.746272 2.170260 1.093125 2.158437 36 H 8.079444 5.685580 5.840667 4.953335 5.698099 37 H 8.528216 6.466921 6.754105 6.299297 7.053281 38 H 9.988646 8.252621 8.483748 8.258396 8.858910 39 H 8.540192 7.240222 6.881399 7.045742 7.166031 40 H 6.785548 5.114574 4.578957 4.582308 4.737115 41 H 3.852734 3.801177 2.722401 3.875239 3.838499 42 H 5.321139 6.093246 5.431090 6.189597 6.110982 43 H 4.874655 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751615 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204963 6.706512 27 C 4.869222 7.215420 6.517948 10.423899 7.311293 28 C 6.129577 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976824 8.524915 12.813363 9.496713 30 C 5.864423 8.200837 7.933888 12.644180 9.045525 31 C 4.513502 6.829044 6.574370 11.408201 7.713343 32 H 6.750065 7.912175 7.014558 8.774516 7.084407 33 H 5.677942 7.566261 7.154219 11.183176 8.003303 34 H 2.417685 4.136963 3.113551 7.022924 3.710321 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631273 2.673415 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048370 9.604957 13.828768 10.569447 43 H 6.509401 8.763862 8.638425 13.543822 9.826003 44 H 3.362190 5.082790 4.954846 9.800179 6.064188 45 H 2.556704 3.870134 3.483910 8.044567 4.413733 46 H 2.756316 4.798901 4.170231 8.520040 5.051936 47 H 2.703364 4.533284 4.421759 9.433927 5.597707 48 H 3.435156 5.727179 5.397663 10.191034 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969128 9.001200 8.951523 7.851817 6.651569 27 C 8.629579 9.523760 9.272716 8.061654 6.992806 28 C 10.015884 10.908194 10.631947 9.400234 8.358341 29 C 10.781467 11.774891 11.625484 10.447696 9.322473 30 C 10.267534 11.364184 11.378696 10.293609 9.075453 31 C 8.911666 10.034849 10.111947 9.078066 7.825088 32 H 7.842163 8.271953 7.995024 7.246020 6.760629 33 H 9.008453 9.964273 10.021281 9.128911 8.081792 34 H 5.033257 5.923276 5.770246 4.663023 3.473504 35 H 6.797715 8.063963 8.383911 7.524651 6.151383 36 H 2.939979 4.261400 5.278702 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955691 8.572885 7.310723 6.345549 42 H 11.860110 12.841121 12.662306 11.464764 10.363033 43 H 11.002492 12.152009 12.249440 11.209529 9.957843 44 H 7.009834 8.164822 8.485271 7.726518 6.497995 45 H 5.332673 6.430656 6.739302 6.041344 4.860195 46 H 6.416355 7.395327 7.257582 6.091041 4.863681 47 H 6.811940 7.961173 8.093210 7.110821 5.799059 48 H 7.819024 8.911513 8.890393 7.765932 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422689 6.202817 6.990152 7.062974 33 H 3.023753 3.494104 3.862149 3.852097 3.419341 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271916 8.291042 9.587808 10.018604 9.198268 37 H 8.272819 9.075219 10.448452 11.099831 10.460962 38 H 9.976797 10.542749 11.928109 12.766009 12.310992 39 H 8.078127 8.101684 9.384563 10.524635 10.513309 40 H 5.842192 6.070953 7.414476 8.425336 8.267207 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027122 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685964 4.787275 5.492698 5.259216 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665282 3.207410 3.967531 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970134 4.162347 0.000000 34 H 4.428717 4.969359 4.922949 0.000000 35 H 2.821325 7.100269 4.720828 3.481762 0.000000 36 H 7.828064 8.716045 8.491588 5.176623 5.218849 37 H 9.081385 8.303367 9.184872 5.562237 6.814863 38 H 10.966958 9.020319 10.801456 6.945580 8.936777 39 H 9.376429 7.299148 9.407928 4.962585 8.061071 40 H 7.075010 6.415132 7.504599 2.705066 5.604126 41 H 3.371173 5.063762 4.074933 3.175281 4.530897 42 H 3.392059 7.749067 4.614315 6.934011 6.070669 43 H 2.137670 7.868335 3.948381 6.553170 4.571865 44 H 2.794454 5.162732 2.689580 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551382 3.053847 46 H 4.260979 7.304635 6.152229 2.619818 3.063715 47 H 4.434543 8.526436 6.747285 3.867970 2.518158 48 H 3.081186 7.766450 5.620253 3.720713 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324947 0.000000 38 H 4.727219 2.463014 0.000000 39 H 6.303757 4.963535 4.307103 0.000000 40 H 4.756817 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734813 9.995706 7.248867 5.381751 42 H 11.086741 12.184364 13.836687 11.499563 9.446317 43 H 9.712738 11.112610 13.068040 11.481101 9.189813 44 H 5.968987 7.012515 8.966039 8.252794 6.073927 45 H 4.769155 5.426132 7.242945 6.626428 4.572959 46 H 5.815109 6.862372 8.426551 6.310630 3.969443 47 H 5.433243 7.012688 8.901423 7.516267 5.117758 48 H 6.732370 8.112310 9.908607 8.019869 5.635956 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952278 4.506312 0.000000 45 H 4.540441 7.163626 6.065945 1.773425 0.000000 46 H 3.524192 6.456852 6.094370 4.759445 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843466 48 H 3.562545 5.190041 4.588580 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594810434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050836133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000022 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1454 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000257 -0.000003091 -0.000001912 2 9 -0.000000510 -0.000001495 -0.000000889 3 9 0.000002220 0.000002846 0.000001365 4 8 0.000000687 0.000000791 0.000000413 5 7 -0.000002167 0.000000573 0.000001016 6 7 -0.000002320 0.000001490 0.000001392 7 7 -0.000002617 0.000002158 0.000002108 8 7 0.000000416 -0.000000922 -0.000000826 9 7 0.000000029 0.000001758 0.000001118 10 6 -0.000002771 0.000002442 0.000002073 11 6 -0.000002401 0.000001200 0.000001389 12 6 -0.000001375 -0.000000310 0.000000079 13 6 0.000000036 -0.000000126 -0.000000104 14 6 0.000000796 -0.000001221 -0.000001030 15 6 0.000002322 -0.000001097 -0.000001243 16 6 0.000000462 -0.000001704 -0.000001129 17 6 -0.000000455 -0.000002683 -0.000001646 18 6 -0.000000018 -0.000001459 -0.000000945 19 6 0.000000004 0.000001221 0.000000761 20 6 -0.000000010 -0.000000804 -0.000000552 21 6 -0.000000779 -0.000001267 -0.000000583 22 6 -0.000000778 -0.000000592 -0.000000214 23 6 0.000000095 0.000000481 0.000000344 24 6 0.000000777 0.000000977 0.000000512 25 6 0.000000758 0.000000342 0.000000009 26 6 0.000000562 0.000000253 0.000000068 27 6 0.000001207 0.000001386 0.000000671 28 6 0.000001508 0.000001813 0.000000776 29 6 0.000001194 0.000001053 0.000000445 30 6 0.000000504 -0.000000059 -0.000000124 31 6 0.000000247 -0.000000413 -0.000000386 32 1 -0.000003072 0.000003054 0.000002660 33 1 -0.000002322 0.000000831 0.000000980 34 1 0.000000567 0.000000485 0.000000142 35 1 0.000000387 -0.000001974 -0.000001345 36 1 -0.000000769 -0.000003302 -0.000002004 37 1 -0.000001368 -0.000002119 -0.000001052 38 1 -0.000001339 -0.000000941 -0.000000308 39 1 0.000001353 0.000001853 0.000000889 40 1 0.000001333 0.000000661 0.000000139 41 1 0.000001520 0.000001965 0.000000958 42 1 0.000001455 0.000001387 0.000000583 43 1 0.000000221 -0.000000645 -0.000000463 44 1 -0.000001843 -0.000001015 -0.000000213 45 1 -0.000001725 -0.000000680 -0.000000074 46 1 0.000002775 -0.000000369 -0.000000851 47 1 0.000002793 -0.000001874 -0.000001843 48 1 0.000002666 -0.000000859 -0.000001152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001388 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 0.000000032 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= 2.50D-11 DEPred=-1.23D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -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 0.00306 0.00323 0.00441 0.00779 Eigenvalues --- 0.00868 0.00992 0.01493 0.01586 0.01654 Eigenvalues --- 0.01810 0.01904 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02243 0.02287 0.02294 0.02442 Eigenvalues --- 0.02488 0.02585 0.03180 0.03439 0.04601 Eigenvalues --- 0.04818 0.04866 0.05163 0.05521 0.05555 Eigenvalues --- 0.05641 0.06042 0.06441 0.06700 0.06955 Eigenvalues --- 0.07611 0.08461 0.08482 0.09426 0.12521 Eigenvalues --- 0.15121 0.15655 0.15770 0.15916 0.15990 Eigenvalues --- 0.15999 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16024 0.16055 0.16147 0.16903 0.18452 Eigenvalues --- 0.19365 0.20198 0.20828 0.22019 0.22142 Eigenvalues --- 0.22654 0.22980 0.23425 0.23656 0.23921 Eigenvalues --- 0.24402 0.24739 0.24925 0.24976 0.25033 Eigenvalues --- 0.25175 0.25521 0.25783 0.25848 0.27185 Eigenvalues --- 0.28075 0.29464 0.30204 0.30378 0.30506 Eigenvalues --- 0.31793 0.33362 0.34404 0.34472 0.34537 Eigenvalues --- 0.34653 0.34706 0.34940 0.34986 0.35311 Eigenvalues --- 0.35361 0.35388 0.35421 0.35437 0.35460 Eigenvalues --- 0.35728 0.35947 0.35994 0.36561 0.37164 Eigenvalues --- 0.40317 0.41246 0.42080 0.42306 0.42332 Eigenvalues --- 0.43074 0.43786 0.45371 0.46232 0.46527 Eigenvalues --- 0.46670 0.46961 0.47054 0.47145 0.47431 Eigenvalues --- 0.47860 0.47974 0.49200 0.50022 0.52294 Eigenvalues --- 0.52879 0.54022 0.54342 0.55907 0.59403 Eigenvalues --- 0.64344 0.67661 1.26247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.06003258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56420037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 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0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 -0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 -0.00000 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0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-8.592188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981722 6.703364 2 9 0 -2.019125 10.795486 2.824708 3 9 0 2.458102 9.483315 0.049519 4 8 0 1.048857 8.394397 4.501523 5 7 0 1.084612 11.154927 5.098722 6 7 0 2.103596 10.869118 5.935410 7 7 0 2.711661 12.476429 4.463108 8 7 0 -0.528920 7.361619 6.475423 9 7 0 3.815438 4.270368 11.915544 10 6 0 3.051753 11.688486 5.515763 11 6 0 1.465391 12.105465 4.226603 12 6 0 -0.144990 10.402898 5.142849 13 6 0 -0.085088 9.167215 4.201969 14 6 0 -1.387790 8.320206 4.370315 15 6 0 -1.375317 7.097888 3.445201 16 6 0 -1.519084 7.872605 5.797877 17 6 0 -2.201537 7.295838 8.059982 18 6 0 -0.887851 7.036260 7.763464 19 6 0 3.017123 4.742029 11.213144 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089564 6.420071 10.051923 22 6 0 0.857721 5.856836 10.892157 23 6 0 2.035657 5.320767 10.350529 24 6 0 2.253403 5.355793 8.965938 25 6 0 1.296621 5.918302 8.134726 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200294 9.326765 2.029627 28 6 0 1.345768 9.805283 0.735361 29 6 0 0.387840 10.604193 0.126929 30 6 0 -0.755480 10.928778 0.851344 31 6 0 -0.898598 10.448957 2.144232 32 1 0 4.022044 11.722452 5.992472 33 1 0 0.811009 12.491634 3.458158 34 1 0 0.855567 7.946885 5.349864 35 1 0 -2.243423 8.954077 4.123290 36 1 0 -2.739604 7.103059 8.977557 37 1 0 -0.985867 6.854395 10.483507 38 1 0 0.697901 5.836662 11.965255 39 1 0 3.166207 4.940390 8.551269 40 1 0 1.456559 5.940847 7.062123 41 1 0 1.970594 8.710533 2.476546 42 1 0 0.536247 10.961486 -0.886378 43 1 0 -1.537083 11.549961 0.426746 44 1 0 -0.973295 11.057953 4.870497 45 1 0 -0.280342 10.077086 6.175392 46 1 0 -0.495816 6.482837 3.648750 47 1 0 -2.271333 6.491211 3.599232 48 1 0 -1.345535 7.410966 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890320 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412419 3.864392 5.493196 2.824615 0.000000 6 N 5.910258 5.165145 6.057213 3.048401 1.349096 7 N 7.602422 5.281123 5.338800 4.407877 2.190356 8 N 2.553866 5.228755 7.397035 2.729889 4.346030 9 N 9.345299 12.619928 13.031489 8.923525 10.065963 10 C 7.191940 5.809737 5.924105 3.986390 2.080445 11 C 6.560661 3.977839 5.030822 3.744477 1.345030 12 C 4.052740 3.006707 5.793421 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900253 2.441304 3.831317 15 C 3.744719 3.804173 5.649426 2.945059 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247551 17 C 1.715163 6.299913 9.521807 4.943129 5.870298 18 C 2.541923 6.308952 8.757193 4.029347 5.287238 19 C 8.184716 11.505390 12.141615 7.890483 9.068958 20 C 3.980243 7.582669 9.428238 4.687317 5.980278 21 C 4.700862 8.666032 10.766715 6.000076 6.952104 22 C 6.075454 9.886872 11.544495 6.878659 7.853989 23 C 6.760071 10.151443 11.118276 6.680707 7.907173 24 C 6.290422 9.249836 9.827557 5.533087 7.067629 25 C 4.973109 7.935830 8.912291 4.403703 6.056774 26 C 5.254107 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351045 2.646226 3.574200 28 C 7.602111 4.082693 1.345856 4.032708 4.574785 29 C 7.847051 3.620508 2.355493 4.945423 5.050497 30 C 6.924632 2.347068 3.613778 4.796094 4.634361 31 C 5.592083 1.355991 4.072803 3.683832 3.627744 32 H 7.984314 6.884019 6.540515 4.705180 3.122399 33 H 6.735194 3.359738 4.835464 4.234682 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.225999 35 H 2.858042 2.264379 6.243399 3.360864 4.107436 36 H 2.451462 7.211842 10.601492 6.004571 6.788787 37 H 4.427232 8.675081 11.297798 6.503525 7.195649 38 H 6.777358 10.748105 12.584957 7.897625 8.693835 39 H 7.115856 9.693468 9.665368 5.728331 7.407671 40 H 4.910990 7.321447 7.920151 3.569706 5.583898 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885881 4.508840 2.598926 5.990174 6.013280 43 H 7.365885 2.559652 4.513849 5.766150 5.371844 44 H 4.112581 2.312553 6.123381 3.364487 2.072794 45 H 3.470345 3.842727 6.736316 2.720303 2.045497 46 H 4.222262 4.647414 5.539220 2.601403 5.140875 47 H 3.518832 4.380671 6.627270 3.931909 5.938104 48 H 4.645729 3.477142 4.927383 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418631 6.380600 0.000000 9 N 9.068401 11.139864 7.617361 0.000000 10 C 1.321541 1.358160 5.697714 9.826947 0.000000 11 C 2.203606 1.321642 5.615918 11.226365 2.086229 12 C 2.429331 3.594723 3.342534 9.958027 3.465685 13 C 3.269805 4.340610 2.936964 9.934407 4.233514 14 C 4.597417 5.838519 2.467393 10.020241 5.689192 15 C 5.703170 6.831415 3.157244 10.328868 6.705205 16 C 4.703383 6.393435 1.304071 8.880263 5.960964 17 C 5.984672 7.994719 2.304952 7.760336 7.305167 18 C 5.194356 7.310559 1.376132 6.856446 6.497373 19 C 8.138195 10.270211 6.471682 1.163244 8.984131 20 C 5.559806 7.790009 2.454844 5.389724 6.779424 21 C 6.445901 8.704090 3.724366 4.831495 7.628946 22 C 7.158527 9.412161 4.867718 3.508887 8.229674 23 C 7.090986 9.290974 5.075291 2.592341 8.059483 24 C 6.293114 8.437353 4.238788 3.509740 7.255623 25 C 5.477114 7.648016 2.858155 4.832670 6.575294 26 C 3.964589 4.233876 4.395560 11.256472 4.548128 27 C 4.295340 4.257517 5.159174 11.407781 4.599867 28 C 5.361582 4.785059 6.514159 12.717352 5.413787 29 C 6.062380 5.263825 7.187358 13.814384 6.108327 30 C 5.833147 5.240337 6.663799 13.698329 6.068689 31 C 4.854146 4.745714 5.331747 12.485016 5.339376 32 H 2.100447 2.150474 6.321501 9.521503 1.081604 33 H 3.231117 2.150031 6.100520 12.171408 3.146382 34 H 3.231081 4.974755 1.877824 8.086146 4.341698 35 H 5.084066 6.088949 3.317827 10.925482 6.120038 36 H 6.847951 8.886487 3.348829 7.721689 8.157817 37 H 6.807934 9.029074 4.065810 5.637415 8.021801 38 H 7.978760 10.218803 5.828279 3.489238 9.021109 39 H 6.566710 8.585543 4.881132 3.491243 7.400284 40 H 5.096665 7.144508 2.510963 5.648938 6.162080 41 H 4.079328 4.321756 4.904911 10.593073 4.390211 42 H 7.000136 5.970300 8.263760 14.812607 6.916915 43 H 6.638032 5.933160 7.425975 14.616239 6.853810 44 H 3.261435 3.969502 4.054151 10.892013 4.124919 45 H 2.523502 4.200100 2.743277 9.134699 3.759598 46 H 5.587953 6.846476 2.960310 9.582370 6.570371 47 H 6.615421 7.835773 3.473628 10.542389 7.682448 48 H 6.030456 6.810518 4.158384 11.272832 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160563 4.732110 4.781806 3.914735 4.692337 18 C 6.613923 4.330556 4.227250 3.662228 4.346127 19 C 10.268389 8.882166 8.852263 8.889933 9.229547 20 C 7.312346 5.297715 5.226337 4.916487 5.464771 21 C 8.287095 6.321787 6.462877 6.129973 6.764716 22 C 9.156650 7.397746 7.523703 7.324270 7.872981 23 C 9.157500 7.596263 7.556289 7.515289 7.904205 24 C 8.284946 6.770640 6.533826 6.570067 6.832353 25 C 7.320034 5.580428 5.284992 5.210182 5.524702 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552204 3.558090 2.529177 3.631826 3.688565 28 C 4.182573 4.690998 3.804189 4.784421 4.698673 29 C 4.496916 5.048156 4.346782 5.135736 5.139438 30 C 4.208234 4.366493 3.844374 4.425790 4.667762 31 C 3.559316 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848673 3.522500 4.802870 5.820024 34 H 4.350562 2.660070 1.921380 2.476194 3.053749 35 H 4.867979 2.746271 2.170260 1.093125 2.158437 36 H 8.079456 5.685591 5.840671 4.953335 5.698094 37 H 8.528262 6.466960 6.754129 6.299306 7.053277 38 H 9.988677 8.252648 8.483765 8.258402 8.858908 39 H 8.540129 7.240190 6.881379 7.045738 7.166043 40 H 6.785482 5.114535 4.578931 4.582303 4.737129 41 H 3.852725 3.801179 2.722402 3.875236 3.838494 42 H 5.321143 6.093249 5.431090 6.189596 6.110976 43 H 4.874664 5.049288 4.694473 5.099544 5.381282 44 H 2.731130 1.090579 2.193338 2.813760 4.227908 45 H 3.310541 1.091154 2.181831 2.751612 4.186709 46 H 5.982825 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717021 3.032364 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204963 6.706514 27 C 4.869221 7.215421 6.517949 10.423898 7.311293 28 C 6.129576 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976826 8.524917 12.813362 9.496714 30 C 5.864424 8.200840 7.933891 12.644180 9.045526 31 C 4.513503 6.829048 6.574373 11.408201 7.713345 32 H 6.750058 7.912172 7.014548 8.774485 7.084390 33 H 5.677944 7.566274 7.154222 11.183162 8.003301 34 H 2.417685 4.136966 3.113553 7.022924 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611521 2.942011 37 H 4.824541 2.747035 2.727877 4.584581 2.163028 38 H 6.862699 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766226 4.026585 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239022 9.652584 6.843386 42 H 7.644922 10.048372 9.604958 13.828767 10.569447 43 H 6.509403 8.763866 8.638428 13.543822 9.826005 44 H 3.362196 5.082804 4.954854 9.800178 6.064193 45 H 2.556704 3.870144 3.483916 8.044567 4.413736 46 H 2.756317 4.798898 4.170233 8.520047 5.051940 47 H 2.703362 4.533275 4.421756 9.433931 5.597707 48 H 3.435156 5.727175 5.397663 10.191041 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969141 9.001211 8.951523 7.851806 6.651557 27 C 8.629591 9.523770 9.272716 8.061642 6.992792 28 C 10.015896 10.908205 10.631946 9.400222 8.358328 29 C 10.781479 11.774902 11.625484 10.447684 9.322461 30 C 10.267548 11.364195 11.378697 10.293598 9.075442 31 C 8.911680 10.034860 10.111948 9.078056 7.825078 32 H 7.842175 8.271959 7.994996 7.245960 6.760573 33 H 9.008476 9.964290 10.021271 9.128875 8.081758 34 H 5.033269 5.923286 5.770247 4.663013 3.473490 35 H 6.797720 8.063967 8.383912 7.524649 6.151379 36 H 2.939974 4.261398 5.278706 5.289915 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177824 8.955701 8.572885 7.310709 6.345534 42 H 11.860123 12.841132 12.662306 11.464752 10.363020 43 H 11.002506 12.152020 12.249441 11.209519 9.957833 44 H 7.009858 8.164841 8.485272 7.726503 6.497979 45 H 5.332697 6.430674 6.739302 6.041326 4.860174 46 H 6.416355 7.395329 7.257589 6.091053 4.863694 47 H 6.811931 7.961166 8.093214 7.110833 5.799072 48 H 7.819025 8.911515 8.890399 7.765941 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515602 5.422705 6.202838 6.990174 7.062991 33 H 3.023742 3.494087 3.862133 3.852089 3.419340 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061356 4.101103 36 H 7.271919 8.291043 9.587809 10.018606 9.198272 37 H 8.272842 9.075241 10.448474 11.099854 10.460986 38 H 9.976814 10.542766 11.928127 12.766027 12.311010 39 H 8.078107 8.101661 9.384541 10.524614 10.513290 40 H 5.842167 6.070925 7.414450 8.425311 8.267185 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685956 4.787266 5.492690 5.259210 47 H 4.009712 4.749339 5.680515 6.003725 5.435135 48 H 2.665281 3.207407 3.967527 4.284911 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375222 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969348 4.922934 0.000000 35 H 2.821327 7.100269 4.720833 3.481762 0.000000 36 H 7.828069 8.716043 8.491605 5.176626 5.218848 37 H 9.081409 8.303406 9.184920 5.562257 6.814871 38 H 10.966976 9.020343 10.801488 6.945595 8.936783 39 H 9.376410 7.299059 9.407870 4.962566 8.061066 40 H 7.074989 6.415047 7.504539 2.705034 5.604120 41 H 3.371173 5.063777 4.074913 3.175279 4.530895 42 H 3.392059 7.749091 4.614308 6.934010 6.070669 43 H 2.137670 7.868351 3.948385 6.553170 4.571867 44 H 2.794454 5.162732 2.689589 3.640505 2.568625 45 H 4.095214 4.609903 3.795319 2.551381 3.053843 46 H 4.260975 7.304632 6.152216 2.619821 3.063714 47 H 4.434543 8.526433 6.747281 3.867972 2.518159 48 H 3.081184 7.766455 5.620245 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324933 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303766 4.963535 4.307103 0.000000 40 H 4.756827 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734834 9.995723 7.248843 5.381720 42 H 11.086743 12.184387 13.836705 11.499541 9.446293 43 H 9.712743 11.112634 13.068058 11.481082 9.189793 44 H 5.969001 7.012556 8.966067 8.252765 6.073894 45 H 4.769166 5.426174 7.242974 6.626397 4.572919 46 H 5.815105 6.862369 8.426551 6.310646 3.969463 47 H 5.433232 7.012671 8.901411 7.516286 5.117782 48 H 6.732365 8.112309 9.908608 8.019880 5.635968 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952279 4.506313 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524183 6.456843 6.094366 4.759447 4.398747 47 H 4.917292 6.927233 6.016207 4.914890 4.843464 48 H 3.562542 5.190035 4.588577 4.421628 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594097055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050122881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000019 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2419 2191. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000217 -0.000003105 -0.000002014 2 9 -0.000000407 -0.000001544 -0.000000900 3 9 0.000002224 0.000002863 0.000001346 4 8 0.000000618 0.000000799 0.000000278 5 7 -0.000001937 0.000000957 0.000000803 6 7 -0.000002208 0.000001394 0.000001537 7 7 -0.000003083 0.000002397 0.000002102 8 7 0.000000384 -0.000000920 -0.000000586 9 7 0.000000025 0.000001766 0.000001117 10 6 -0.000002715 0.000002086 0.000002146 11 6 -0.000002387 0.000001124 0.000001238 12 6 -0.000001525 -0.000000481 0.000000078 13 6 0.000000264 -0.000000056 -0.000000147 14 6 0.000000773 -0.000001358 -0.000000950 15 6 0.000002396 -0.000001027 -0.000001180 16 6 0.000000357 -0.000001628 -0.000001190 17 6 -0.000000368 -0.000002647 -0.000001686 18 6 0.000000035 -0.000001540 -0.000000993 19 6 0.000000129 0.000001134 0.000000848 20 6 -0.000000011 -0.000000809 -0.000000473 21 6 -0.000000748 -0.000001212 -0.000000745 22 6 -0.000000685 -0.000000602 -0.000000236 23 6 -0.000000125 0.000000598 0.000000323 24 6 0.000000736 0.000000980 0.000000402 25 6 0.000000712 0.000000288 0.000000085 26 6 0.000000511 0.000000298 0.000000075 27 6 0.000001282 0.000001413 0.000000591 28 6 0.000001501 0.000001740 0.000000924 29 6 0.000001223 0.000001087 0.000000379 30 6 0.000000539 -0.000000054 -0.000000177 31 6 0.000000093 -0.000000422 -0.000000207 32 1 -0.000003006 0.000003086 0.000002685 33 1 -0.000002248 0.000000761 0.000001078 34 1 0.000000532 0.000000431 0.000000266 35 1 0.000000360 -0.000001928 -0.000001372 36 1 -0.000000717 -0.000003327 -0.000001972 37 1 -0.000001386 -0.000002072 -0.000001056 38 1 -0.000001320 -0.000000929 -0.000000312 39 1 0.000001343 0.000001822 0.000000909 40 1 0.000001312 0.000000649 0.000000124 41 1 0.000001492 0.000001988 0.000000936 42 1 0.000001447 0.000001392 0.000000583 43 1 0.000000207 -0.000000640 -0.000000474 44 1 -0.000001852 -0.000000988 -0.000000303 45 1 -0.000001735 -0.000000639 -0.000000003 46 1 0.000002746 -0.000000365 -0.000000861 47 1 0.000002768 -0.000001903 -0.000001856 48 1 0.000002668 -0.000000858 -0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003327 RMS 0.000001388 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 0.000000040 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= -8.19D-11 DEPred=-8.59D-12 R= 9.53D+00 Trust test= 9.53D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00315 0.00342 0.00461 0.00761 Eigenvalues --- 0.00870 0.00993 0.01491 0.01587 0.01653 Eigenvalues --- 0.01810 0.01904 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02171 0.02179 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02243 0.02287 0.02295 0.02441 Eigenvalues --- 0.02489 0.02588 0.03184 0.03440 0.04601 Eigenvalues --- 0.04821 0.04872 0.05163 0.05518 0.05552 Eigenvalues --- 0.05641 0.06043 0.06471 0.06695 0.06963 Eigenvalues --- 0.07552 0.08463 0.08484 0.09425 0.12510 Eigenvalues --- 0.15074 0.15654 0.15750 0.15911 0.15991 Eigenvalues --- 0.15999 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16023 0.16055 0.16144 0.16877 0.18457 Eigenvalues --- 0.19361 0.20184 0.20870 0.22017 0.22145 Eigenvalues --- 0.22675 0.22980 0.23424 0.23664 0.23915 Eigenvalues --- 0.24397 0.24739 0.24927 0.24974 0.25030 Eigenvalues --- 0.25175 0.25512 0.25774 0.25846 0.27172 Eigenvalues --- 0.28068 0.29465 0.30208 0.30371 0.30486 Eigenvalues --- 0.31742 0.33360 0.34403 0.34470 0.34537 Eigenvalues --- 0.34652 0.34708 0.34940 0.34982 0.35312 Eigenvalues --- 0.35361 0.35389 0.35421 0.35436 0.35459 Eigenvalues --- 0.35725 0.35947 0.35991 0.36558 0.37161 Eigenvalues --- 0.40336 0.41247 0.42076 0.42310 0.42325 Eigenvalues --- 0.43062 0.43759 0.45371 0.46225 0.46507 Eigenvalues --- 0.46667 0.46958 0.47065 0.47149 0.47429 Eigenvalues --- 0.47860 0.47971 0.49170 0.50019 0.52262 Eigenvalues --- 0.52879 0.54045 0.54351 0.55888 0.59422 Eigenvalues --- 0.64272 0.67644 1.26236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.73307929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49158289D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 -0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 -0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 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-0.01047 D11 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 -0.00000 -0.00000 -3.05314 D13 0.09609 0.00000 0.00000 -0.00000 -0.00000 0.09609 D14 -1.55951 0.00000 0.00000 0.00001 0.00001 -1.55950 D15 2.58406 0.00000 0.00000 0.00001 0.00001 2.58407 D16 0.53483 0.00000 0.00000 0.00001 0.00001 0.53485 D17 1.47346 0.00000 0.00000 0.00001 0.00001 1.47347 D18 -0.66616 0.00000 0.00000 0.00001 0.00001 -0.66615 D19 -2.71539 0.00000 0.00000 0.00001 0.00001 -2.71537 D20 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D26 -0.00869 -0.00000 0.00000 -0.00000 -0.00000 -0.00869 D27 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D28 0.01489 -0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 -3.13816 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0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-9.049007D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703364 2 9 0 -2.019126 10.795477 2.824706 3 9 0 2.458114 9.483331 0.049527 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084606 11.154930 5.098721 6 7 0 2.103596 10.869120 5.935399 7 7 0 2.711639 12.476451 4.463109 8 7 0 -0.528919 7.361613 6.475421 9 7 0 3.815432 4.270355 11.915542 10 6 0 3.051745 11.688500 5.515754 11 6 0 1.465371 12.105479 4.226608 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085086 9.167212 4.201970 14 6 0 -1.387787 8.320200 4.370313 15 6 0 -1.375309 7.097882 3.445199 16 6 0 -1.519082 7.872601 5.797876 17 6 0 -2.201534 7.295844 8.059983 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017118 4.742019 11.213143 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089548 6.420102 10.051926 22 6 0 0.857735 5.856864 10.892159 23 6 0 2.035653 5.320759 10.350528 24 6 0 2.253384 5.355754 8.965934 25 6 0 1.296604 5.918266 8.134722 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200301 9.326770 2.029631 28 6 0 1.345777 9.805292 0.735366 29 6 0 0.387847 10.604199 0.126934 30 6 0 -0.755477 10.928777 0.851346 31 6 0 -0.898596 10.448953 2.144233 32 1 0 4.022039 11.722469 5.992456 33 1 0 0.810981 12.491650 3.458171 34 1 0 0.855569 7.946881 5.349865 35 1 0 -2.243421 8.954069 4.123285 36 1 0 -2.739599 7.103068 8.977560 37 1 0 -0.985837 6.854453 10.483510 38 1 0 0.697928 5.836714 11.965260 39 1 0 3.166175 4.940323 8.551263 40 1 0 1.456529 5.940788 7.062117 41 1 0 1.970602 8.710541 2.476551 42 1 0 0.536255 10.961495 -0.886372 43 1 0 -1.537082 11.549959 0.426747 44 1 0 -0.973301 11.057944 4.870498 45 1 0 -0.280342 10.077082 6.175393 46 1 0 -0.495809 6.482831 3.648752 47 1 0 -2.271326 6.491204 3.599228 48 1 0 -1.345523 7.410959 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890313 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412411 3.864389 5.493189 2.824620 0.000000 6 N 5.910257 5.165141 6.057193 3.048399 1.349096 7 N 7.602413 5.281115 5.338797 4.407891 2.190356 8 N 2.553866 5.228753 7.397038 2.729889 4.346035 9 N 9.345298 12.619928 13.031490 8.923525 10.065974 10 C 7.191937 5.809730 5.924087 3.986395 2.080445 11 C 6.560649 3.977833 5.030825 3.744490 1.345030 12 C 4.052731 3.006708 5.793418 2.422943 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199165 7.173287 2.923546 4.247552 17 C 1.715163 6.299907 9.521807 4.943126 5.870292 18 C 2.541923 6.308948 8.757194 4.029345 5.287237 19 C 8.184715 11.505389 12.141616 7.890483 9.068969 20 C 3.980243 7.582666 9.428239 4.687316 5.980282 21 C 4.700863 8.666019 10.766705 6.000064 6.952084 22 C 6.075454 9.886862 11.544486 6.878649 7.853974 23 C 6.760070 10.151441 11.118277 6.680707 7.907181 24 C 6.290420 9.249844 9.827569 5.533098 7.067660 25 C 4.973107 7.935838 8.912304 4.403717 6.056806 26 C 5.254104 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574194 28 C 7.602110 4.082693 1.345856 4.032708 4.574778 29 C 7.847049 3.620509 2.355493 4.945424 5.050489 30 C 6.924629 2.347068 3.613778 4.796095 4.634354 31 C 5.592079 1.355991 4.072803 3.683832 3.627739 32 H 7.984313 6.884012 6.540490 4.705184 3.122399 33 H 6.735178 3.359730 4.835481 4.234699 2.133798 34 H 4.082472 4.770199 5.746512 0.978423 3.226005 35 H 2.858042 2.264376 6.243400 3.360864 4.107435 36 H 2.451463 7.211836 10.601492 6.004568 6.788779 37 H 4.427233 8.675058 11.297778 6.503504 7.195609 38 H 6.777359 10.748089 12.584941 7.897609 8.693808 39 H 7.115854 9.693483 9.665390 5.728352 7.407720 40 H 4.910987 7.321464 7.920176 3.569736 5.583953 41 H 6.562220 4.515097 2.593322 2.247237 3.692668 42 H 8.885880 4.508840 2.598926 5.990174 6.013272 43 H 7.365881 2.559652 4.513849 5.766150 5.371837 44 H 4.112567 2.312553 6.123379 3.364487 2.072793 45 H 3.470337 3.842729 6.736313 2.720303 2.045498 46 H 4.222266 4.647415 5.539231 2.601402 5.140878 47 H 3.518842 4.380668 6.627276 3.931908 5.938105 48 H 4.645735 3.477143 4.927388 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418638 6.380610 0.000000 9 N 9.068417 11.139889 7.617360 0.000000 10 C 1.321541 1.358161 5.697725 9.826972 0.000000 11 C 2.203607 1.321642 5.615925 11.226382 2.086229 12 C 2.429332 3.594722 3.342534 9.958029 3.465685 13 C 3.269802 4.340614 2.936964 9.934407 4.233513 14 C 4.597418 5.838521 2.467392 10.020240 5.689194 15 C 5.703168 6.831420 3.157242 10.328863 6.705206 16 C 4.703387 6.393438 1.304071 8.880262 5.960969 17 C 5.984672 7.994714 2.304952 7.760335 7.305167 18 C 5.194361 7.310564 1.376132 6.856445 6.497380 19 C 8.138210 10.270234 6.471681 1.163244 8.984155 20 C 5.559814 7.790019 2.454844 5.389723 6.779437 21 C 6.445886 8.704073 3.724362 4.831495 7.628932 22 C 7.158516 9.412151 4.867716 3.508887 8.229666 23 C 7.091000 9.290995 5.075290 2.592341 8.059504 24 C 6.293154 8.437402 4.238789 3.509739 7.255673 25 C 5.477154 7.648062 2.858158 4.832670 6.575342 26 C 3.964579 4.233876 4.395560 11.256472 4.548121 27 C 4.295325 4.257517 5.159176 11.407782 4.599855 28 C 5.361564 4.785054 6.514160 12.717353 5.413770 29 C 6.062364 5.263816 7.187358 13.814384 6.108310 30 C 5.833134 5.240326 6.663798 13.698329 6.068675 31 C 4.854137 4.745707 5.331746 12.485016 5.339366 32 H 2.100447 2.150474 6.321513 9.521535 1.081604 33 H 3.231117 2.150031 6.100525 12.171423 3.146382 34 H 3.231085 4.974770 1.877824 8.086145 4.341708 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847951 8.886479 3.348828 7.721686 8.157816 37 H 6.807897 9.029032 4.065804 5.637416 8.021763 38 H 7.978736 10.218777 5.828275 3.489238 9.021085 39 H 6.566768 8.585617 4.881135 3.491242 7.400358 40 H 5.096729 7.144581 2.510968 5.648938 6.162155 41 H 4.079311 4.321762 4.904913 10.593074 4.390201 42 H 7.000118 5.970288 8.263761 14.812608 6.916895 43 H 6.638021 5.933147 7.425974 14.616239 6.853796 44 H 3.261437 3.969498 4.054148 10.892015 4.124919 45 H 2.523506 4.200100 2.743278 9.134701 3.759600 46 H 5.587951 6.846486 2.960306 9.582362 6.570374 47 H 6.615421 7.835778 3.473627 10.542385 7.682450 48 H 6.030450 6.810520 4.158381 11.272826 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160554 4.732101 4.781802 3.914735 4.692341 18 C 6.613923 4.330552 4.227248 3.662228 4.346127 19 C 10.268404 8.882167 8.852263 8.889932 9.229542 20 C 7.312351 5.297713 5.226336 4.916486 5.464770 21 C 8.287075 6.321766 6.462865 6.129969 6.764717 22 C 9.156636 7.397730 7.523693 7.324266 7.872981 23 C 9.157512 7.596263 7.556289 7.515288 7.904201 24 C 8.284984 6.770657 6.533836 6.570068 6.832345 25 C 7.320071 5.580447 5.285003 5.210184 5.524694 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552210 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784423 4.698678 29 C 4.496913 5.048154 4.346782 5.135737 5.139443 30 C 4.208228 4.366492 3.844374 4.425790 4.667765 31 C 3.559312 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522508 4.802872 5.820032 34 H 4.350575 2.660071 1.921381 2.476194 3.053746 35 H 4.867976 2.746271 2.170260 1.093125 2.158437 36 H 8.079445 5.685581 5.840667 4.953335 5.698099 37 H 8.528219 6.466924 6.754107 6.299298 7.053280 38 H 9.988649 8.252623 8.483749 8.258397 8.858910 39 H 8.540189 7.240220 6.881398 7.045741 7.166032 40 H 6.785544 5.114572 4.578955 4.582308 4.737116 41 H 3.852734 3.801177 2.722401 3.875239 3.838499 42 H 5.321139 6.093246 5.431090 6.189597 6.110981 43 H 4.874656 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982834 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204963 6.706513 27 C 4.869222 7.215420 6.517948 10.423899 7.311293 28 C 6.129577 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976824 8.524916 12.813363 9.496713 30 C 5.864424 8.200837 7.933888 12.644180 9.045525 31 C 4.513502 6.829044 6.574370 11.408201 7.713343 32 H 6.750064 7.912176 7.014558 8.774515 7.084407 33 H 5.677942 7.566262 7.154219 11.183175 8.003303 34 H 2.417685 4.136964 3.113551 7.022924 3.710321 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673415 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048370 9.604957 13.828768 10.569447 43 H 6.509402 8.763862 8.638425 13.543822 9.826003 44 H 3.362190 5.082791 4.954846 9.800179 6.064188 45 H 2.556704 3.870134 3.483911 8.044567 4.413733 46 H 2.756316 4.798901 4.170231 8.520040 5.051936 47 H 2.703364 4.533283 4.421759 9.433927 5.597707 48 H 3.435156 5.727178 5.397663 10.191035 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969129 9.001200 8.951523 7.851816 6.651568 27 C 8.629580 9.523761 9.272716 8.061653 6.992805 28 C 10.015885 10.908195 10.631947 9.400233 8.358341 29 C 10.781468 11.774892 11.625484 10.447695 9.322472 30 C 10.267535 11.364185 11.378696 10.293608 9.075452 31 C 8.911667 10.034849 10.111947 9.078065 7.825087 32 H 7.842164 8.271955 7.995023 7.246017 6.760626 33 H 9.008454 9.964274 10.021281 9.128910 8.081790 34 H 5.033257 5.923277 5.770246 4.663023 3.473503 35 H 6.797715 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278702 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955691 8.572885 7.310722 6.345548 42 H 11.860111 12.841122 12.662306 11.464763 10.363032 43 H 11.002493 12.152010 12.249440 11.209528 9.957842 44 H 7.009836 8.164824 8.485271 7.726517 6.497994 45 H 5.332674 6.430657 6.739302 6.041343 4.860194 46 H 6.416355 7.395327 7.257583 6.091042 4.863682 47 H 6.811939 7.961172 8.093211 7.110822 5.799060 48 H 7.819024 8.911513 8.890393 7.765933 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422690 6.202817 6.990153 7.062975 33 H 3.023752 3.494104 3.862148 3.852097 3.419341 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272821 9.075221 10.448454 11.099832 10.460964 38 H 9.976798 10.542750 11.928110 12.766010 12.310993 39 H 8.078126 8.101682 9.384562 10.524634 10.513308 40 H 5.842191 6.070951 7.414474 8.425334 8.267205 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027122 45 H 3.453104 4.465715 5.684366 6.108043 5.412634 46 H 3.330249 3.685964 4.787275 5.492698 5.259215 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665282 3.207410 3.967531 4.284915 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970134 4.162347 0.000000 34 H 4.428717 4.969358 4.922948 0.000000 35 H 2.821326 7.100269 4.720829 3.481762 0.000000 36 H 7.828065 8.716046 8.491589 5.176623 5.218849 37 H 9.081387 8.303371 9.184875 5.562238 6.814863 38 H 10.966959 9.020321 10.801458 6.945581 8.936778 39 H 9.376428 7.299143 9.407925 4.962583 8.061071 40 H 7.075009 6.415127 7.504595 2.705064 5.604126 41 H 3.371173 5.063762 4.074933 3.175280 4.530897 42 H 3.392059 7.749067 4.614315 6.934011 6.070669 43 H 2.137670 7.868335 3.948381 6.553170 4.571865 44 H 2.794454 5.162732 2.689580 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551382 3.053847 46 H 4.260978 7.304635 6.152229 2.619818 3.063715 47 H 4.434543 8.526436 6.747285 3.867970 2.518158 48 H 3.081186 7.766450 5.620253 3.720713 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324946 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303758 4.963535 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734815 9.995707 7.248866 5.381749 42 H 11.086741 12.184366 13.836688 11.499562 9.446315 43 H 9.712739 11.112611 13.068041 11.481100 9.189812 44 H 5.968988 7.012518 8.966041 8.252792 6.073925 45 H 4.769156 5.426134 7.242947 6.626426 4.572956 46 H 5.815108 6.862372 8.426551 6.310631 3.969445 47 H 5.433242 7.012687 8.901422 7.516269 5.117759 48 H 6.732370 8.112310 9.908607 8.019870 5.635957 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952278 4.506312 0.000000 45 H 4.540441 7.163626 6.065945 1.773425 0.000000 46 H 3.524192 6.456852 6.094370 4.759445 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843466 48 H 3.562545 5.190040 4.588580 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594726388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050752093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000018 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2560 2512. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3335 927. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000285 -0.000003084 -0.000001930 2 9 -0.000000493 -0.000001499 -0.000000892 3 9 0.000002218 0.000002845 0.000001363 4 8 0.000000676 0.000000796 0.000000415 5 7 -0.000002102 0.000000607 0.000000996 6 7 -0.000002339 0.000001505 0.000001380 7 7 -0.000002662 0.000002204 0.000002029 8 7 0.000000384 -0.000000930 -0.000000757 9 7 0.000000001 0.000001775 0.000001092 10 6 -0.000002785 0.000002363 0.000002150 11 6 -0.000002431 0.000001180 0.000001401 12 6 -0.000001371 -0.000000304 0.000000081 13 6 0.000000052 -0.000000117 -0.000000108 14 6 0.000000792 -0.000001223 -0.000001036 15 6 0.000002328 -0.000001102 -0.000001246 16 6 0.000000481 -0.000001708 -0.000001114 17 6 -0.000000392 -0.000002701 -0.000001644 18 6 0.000000009 -0.000001460 -0.000000983 19 6 0.000000219 0.000001094 0.000000949 20 6 -0.000000025 -0.000000798 -0.000000557 21 6 -0.000000775 -0.000001262 -0.000000643 22 6 -0.000000910 -0.000000532 -0.000000167 23 6 0.000000001 0.000000537 0.000000271 24 6 0.000000783 0.000000993 0.000000350 25 6 0.000000707 0.000000363 0.000000023 26 6 0.000000559 0.000000256 0.000000063 27 6 0.000001201 0.000001386 0.000000677 28 6 0.000001522 0.000001802 0.000000780 29 6 0.000001190 0.000001058 0.000000436 30 6 0.000000495 -0.000000055 -0.000000119 31 6 0.000000237 -0.000000416 -0.000000368 32 1 -0.000003048 0.000003063 0.000002666 33 1 -0.000002302 0.000000822 0.000000993 34 1 0.000000569 0.000000481 0.000000146 35 1 0.000000384 -0.000001971 -0.000001348 36 1 -0.000000773 -0.000003304 -0.000002003 37 1 -0.000001366 -0.000002132 -0.000001049 38 1 -0.000001328 -0.000000961 -0.000000286 39 1 0.000001385 0.000001848 0.000000902 40 1 0.000001343 0.000000666 0.000000154 41 1 0.000001517 0.000001967 0.000000954 42 1 0.000001456 0.000001387 0.000000579 43 1 0.000000222 -0.000000644 -0.000000464 44 1 -0.000001845 -0.000001019 -0.000000214 45 1 -0.000001727 -0.000000680 -0.000000078 46 1 0.000002771 -0.000000366 -0.000000852 47 1 0.000002790 -0.000001875 -0.000001842 48 1 0.000002665 -0.000000858 -0.000001151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001388 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 0.000000041 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= 9.23D-11 DEPred=-9.05D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -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 0.00287 0.00322 0.00433 0.00789 Eigenvalues --- 0.00867 0.00992 0.01490 0.01590 0.01653 Eigenvalues --- 0.01810 0.01904 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02243 0.02287 0.02295 0.02443 Eigenvalues --- 0.02488 0.02585 0.03181 0.03444 0.04602 Eigenvalues --- 0.04820 0.04863 0.05163 0.05524 0.05558 Eigenvalues --- 0.05640 0.06042 0.06441 0.06703 0.06956 Eigenvalues --- 0.07658 0.08461 0.08492 0.09428 0.12528 Eigenvalues --- 0.15133 0.15670 0.15772 0.15917 0.15992 Eigenvalues --- 0.15999 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16025 0.16056 0.16151 0.16909 0.18449 Eigenvalues --- 0.19380 0.20209 0.20795 0.22021 0.22144 Eigenvalues --- 0.22648 0.22980 0.23428 0.23662 0.23926 Eigenvalues --- 0.24407 0.24740 0.24927 0.24975 0.25035 Eigenvalues --- 0.25175 0.25520 0.25784 0.25851 0.27215 Eigenvalues --- 0.28112 0.29467 0.30208 0.30385 0.30505 Eigenvalues --- 0.31805 0.33364 0.34410 0.34472 0.34540 Eigenvalues --- 0.34655 0.34712 0.34941 0.34988 0.35311 Eigenvalues --- 0.35361 0.35388 0.35420 0.35437 0.35460 Eigenvalues --- 0.35728 0.35947 0.35995 0.36563 0.37166 Eigenvalues --- 0.40455 0.41291 0.42077 0.42303 0.42359 Eigenvalues --- 0.43100 0.43799 0.45374 0.46224 0.46532 Eigenvalues --- 0.46652 0.46960 0.47060 0.47154 0.47432 Eigenvalues --- 0.47861 0.47976 0.49218 0.50044 0.52301 Eigenvalues --- 0.52881 0.54036 0.54352 0.55910 0.59425 Eigenvalues --- 0.64368 0.67659 1.26307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.81940416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58745921D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 -0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.802336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995852 7.981719 6.703363 2 9 0 -2.019123 10.795493 2.824711 3 9 0 2.458092 9.483304 0.049512 4 8 0 1.048857 8.394398 4.501522 5 7 0 1.084618 11.154926 5.098722 6 7 0 2.103598 10.869118 5.935414 7 7 0 2.711673 12.476419 4.463105 8 7 0 -0.528919 7.361623 6.475425 9 7 0 3.815439 4.270373 11.915547 10 6 0 3.051759 11.688481 5.515766 11 6 0 1.465402 12.105458 4.226599 12 6 0 -0.144987 10.402901 5.142849 13 6 0 -0.085088 9.167217 4.201969 14 6 0 -1.387790 8.320210 4.370317 15 6 0 -1.375321 7.097892 3.445202 16 6 0 -1.519084 7.872608 5.797879 17 6 0 -2.201539 7.295834 8.059981 18 6 0 -0.887852 7.036260 7.763465 19 6 0 3.017124 4.742034 11.213147 20 6 0 0.112478 6.452951 8.663846 21 6 0 -0.089575 6.420051 10.051922 22 6 0 0.857710 5.856817 10.892156 23 6 0 2.035657 5.320770 10.350531 24 6 0 2.253414 5.355817 8.965942 25 6 0 1.296632 5.918324 8.134730 26 6 0 0.059694 9.645615 2.766265 27 6 0 1.200290 9.326761 2.029623 28 6 0 1.345762 9.805277 0.735356 29 6 0 0.387834 10.604189 0.126926 30 6 0 -0.755483 10.928778 0.851344 31 6 0 -0.898599 10.448959 2.144233 32 1 0 4.022048 11.722446 5.992478 33 1 0 0.811024 12.491625 3.458149 34 1 0 0.855568 7.946887 5.349864 35 1 0 -2.243423 8.954083 4.123293 36 1 0 -2.739608 7.103052 8.977555 37 1 0 -0.985887 6.854357 10.483504 38 1 0 0.697882 5.836627 11.965252 39 1 0 3.166227 4.940431 8.551275 40 1 0 1.456578 5.940885 7.062129 41 1 0 1.970588 8.710528 2.476542 42 1 0 0.536240 10.961479 -0.886381 43 1 0 -1.537085 11.549964 0.426747 44 1 0 -0.973291 11.057957 4.870498 45 1 0 -0.280339 10.077089 6.175391 46 1 0 -0.495820 6.482841 3.648749 47 1 0 -2.271337 6.491217 3.599235 48 1 0 -1.345541 7.410970 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890324 0.000000 3 F 8.733499 5.428538 0.000000 4 O 4.623644 4.241397 4.795003 0.000000 5 N 5.412426 3.864392 5.493202 2.824613 0.000000 6 N 5.910263 5.165145 6.057226 3.048403 1.349096 7 N 7.602429 5.281125 5.338806 4.407871 2.190356 8 N 2.553866 5.228755 7.397035 2.729889 4.346028 9 N 9.345300 12.619929 13.031494 8.923526 10.065961 10 C 7.191945 5.809738 5.924119 3.986388 2.080445 11 C 6.560669 3.977840 5.030823 3.744470 1.345030 12 C 4.052747 3.006706 5.793424 2.422942 1.442018 13 C 4.016830 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900250 2.441305 3.831317 15 C 3.744715 3.804174 5.649420 2.945060 5.024435 16 C 1.735699 4.199169 7.173283 2.923547 4.247552 17 C 1.715163 6.299915 9.521806 4.943131 5.870304 18 C 2.541923 6.308954 8.757193 4.029349 5.287240 19 C 8.184717 11.505390 12.141618 7.890485 9.068956 20 C 3.980243 7.582670 9.428239 4.687319 5.980279 21 C 4.700862 8.666038 10.766723 6.000084 6.952119 22 C 6.075454 9.886878 11.544503 6.878667 7.854001 23 C 6.760072 10.151443 11.118279 6.680709 7.907171 24 C 6.290423 9.249831 9.827551 5.533081 7.067612 25 C 4.973110 7.935824 8.912285 4.403696 6.056756 26 C 5.254109 2.376366 3.627589 2.356926 2.961223 27 C 6.423440 3.626838 2.351045 2.646226 3.574204 28 C 7.602110 4.082693 1.345856 4.032708 4.574790 29 C 7.847051 3.620508 2.355493 4.945424 5.050502 30 C 6.924633 2.347068 3.613778 4.796095 4.634364 31 C 5.592085 1.355991 4.072802 3.683832 3.627746 32 H 7.984317 6.884021 6.540532 4.705180 3.122399 33 H 6.735204 3.359739 4.835456 4.234673 2.133798 34 H 4.082476 4.770199 5.746511 0.978423 3.225996 35 H 2.858042 2.264380 6.243397 3.360864 4.107436 36 H 2.451461 7.211844 10.601492 6.004574 6.788794 37 H 4.427230 8.675093 11.297812 6.503539 7.195677 38 H 6.777357 10.748115 12.584970 7.897636 8.693855 39 H 7.115858 9.693458 9.665357 5.728319 7.407643 40 H 4.910993 7.321436 7.920136 3.569688 5.583865 41 H 6.562219 4.515097 2.593322 2.247237 3.692676 42 H 8.885880 4.508840 2.598926 5.990174 6.013285 43 H 7.365886 2.559652 4.513849 5.766150 5.371846 44 H 4.112589 2.312552 6.123384 3.364487 2.072795 45 H 3.470352 3.842725 6.736318 2.720303 2.045497 46 H 4.222259 4.647414 5.539213 2.601404 5.140874 47 H 3.518825 4.380673 6.627264 3.931909 5.938104 48 H 4.645725 3.477143 4.927377 3.335232 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418628 6.380596 0.000000 9 N 9.068397 11.139855 7.617362 0.000000 10 C 1.321541 1.358160 5.697710 9.826939 0.000000 11 C 2.203607 1.321642 5.615915 11.226360 2.086229 12 C 2.429331 3.594723 3.342534 9.958027 3.465684 13 C 3.269808 4.340608 2.936964 9.934409 4.233515 14 C 4.597418 5.838517 2.467393 10.020243 5.689192 15 C 5.703172 6.831412 3.157246 10.328872 6.705206 16 C 4.703383 6.393434 1.304071 8.880264 5.960964 17 C 5.984675 7.994725 2.304951 7.760337 7.305171 18 C 5.194357 7.310560 1.376133 6.856447 6.497373 19 C 8.138191 10.270203 6.471683 1.163244 8.984124 20 C 5.559804 7.790006 2.454844 5.389725 6.779422 21 C 6.445916 8.704105 3.724368 4.831495 7.628961 22 C 7.158539 9.412173 4.867720 3.508887 8.229686 23 C 7.090982 9.290968 5.075291 2.592341 8.059476 24 C 6.293094 8.437328 4.238787 3.509740 7.255598 25 C 5.477092 7.647992 2.858154 4.832671 6.575269 26 C 3.964594 4.233876 4.395560 11.256474 4.548133 27 C 4.295350 4.257518 5.159174 11.407784 4.599876 28 C 5.361593 4.785063 6.514158 12.717355 5.413798 29 C 6.062389 5.263831 7.187357 13.814387 6.108337 30 C 5.833153 5.240342 6.663798 13.698331 6.068696 31 C 4.854150 4.745716 5.331747 12.485017 5.339380 32 H 2.100447 2.150474 6.321497 9.521493 1.081604 33 H 3.231117 2.150031 6.100518 12.171404 3.146382 34 H 3.231080 4.974749 1.877825 8.086148 4.341694 35 H 5.084066 6.088949 3.317827 10.925482 6.120038 36 H 6.847956 8.886494 3.348829 7.721690 8.157823 37 H 6.807962 9.029105 4.065814 5.637415 8.021831 38 H 7.978781 10.218826 5.828281 3.489238 9.021132 39 H 6.566676 8.585503 4.881130 3.491243 7.400243 40 H 5.096627 7.144466 2.510960 5.648938 6.162038 41 H 4.079338 4.321757 4.904911 10.593076 4.390219 42 H 7.000146 5.970307 8.263759 14.812610 6.916926 43 H 6.638037 5.933166 7.425975 14.616240 6.853817 44 H 3.261434 3.969503 4.054151 10.892013 4.124919 45 H 2.523500 4.200100 2.743276 9.134699 3.759597 46 H 5.587955 6.846471 2.960313 9.582375 6.570370 47 H 6.615422 7.835771 3.473628 10.542392 7.682448 48 H 6.030460 6.810517 4.158386 11.272837 6.881271 11 12 13 14 15 11 C 0.000000 12 C 2.516261 0.000000 13 C 3.322331 1.554270 0.000000 14 C 4.742306 2.545382 1.562945 0.000000 15 C 5.809992 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952895 2.505850 1.501839 2.481117 17 C 7.160570 4.732117 4.781808 3.914735 4.692335 18 C 6.613925 4.330560 4.227252 3.662229 4.346127 19 C 10.268384 8.882166 8.852264 8.889934 9.229551 20 C 7.312346 5.297717 5.226338 4.916487 5.464772 21 C 8.287110 6.321800 6.462886 6.129976 6.764715 22 C 9.156662 7.397757 7.523710 7.324272 7.872981 23 C 9.157496 7.596263 7.556290 7.515291 7.904208 24 C 8.284926 6.770629 6.533820 6.570066 6.832359 25 C 7.320014 5.580416 5.284985 5.210181 5.524707 26 C 3.187384 2.502704 1.520221 2.534737 3.001852 27 C 3.552203 3.558092 2.529177 3.631824 3.688561 28 C 4.182574 4.691000 3.804189 4.784419 4.698668 29 C 4.496918 5.048158 4.346782 5.135734 5.139434 30 C 4.208236 4.366494 3.844374 4.425789 4.667760 31 C 3.559317 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157876 6.593404 7.550279 33 H 1.080671 2.848673 3.522495 4.802868 5.820019 34 H 4.350556 2.660069 1.921380 2.476194 3.053751 35 H 4.867979 2.746271 2.170259 1.093125 2.158437 36 H 8.079465 5.685598 5.840673 4.953335 5.698091 37 H 8.528291 6.466984 6.754143 6.299311 7.053274 38 H 9.988699 8.252665 8.483775 8.258406 8.858907 39 H 8.540096 7.240171 6.881369 7.045736 7.166051 40 H 6.785446 5.114512 4.578916 4.582300 4.737138 41 H 3.852722 3.801181 2.722402 3.875234 3.838489 42 H 5.321146 6.093250 5.431090 6.189594 6.110972 43 H 4.874667 5.049288 4.694473 5.099543 5.381280 44 H 2.731133 1.090579 2.193338 2.813761 4.227909 45 H 3.310541 1.091154 2.181830 2.751612 4.186709 46 H 5.982819 4.209785 2.771395 2.166148 1.092356 47 H 6.773220 4.712259 3.507699 2.172657 1.092990 48 H 5.769078 4.233849 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726759 6.610506 5.693208 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717022 3.032362 2.500799 3.716956 1.403091 22 C 5.971953 4.410328 3.771841 2.451294 2.424070 23 C 6.314642 5.205894 4.264120 1.429097 2.797385 24 C 5.531962 4.942776 3.759973 2.451512 2.424577 25 C 4.148295 3.760361 2.481852 3.717580 1.402858 26 C 3.850555 6.217561 5.716518 10.204965 6.706515 27 C 4.869220 7.215421 6.517949 10.423901 7.311294 28 C 6.129575 8.516500 7.877233 11.756444 8.695977 29 C 6.577049 8.976827 8.524917 12.813364 9.496714 30 C 5.864424 8.200842 7.933892 12.644181 9.045527 31 C 4.513504 6.829050 6.574374 11.408202 7.713346 32 H 6.750057 7.912174 7.014546 8.774475 7.084386 33 H 5.677945 7.566283 7.154225 11.183158 8.003301 34 H 2.417686 4.136968 3.113555 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611523 2.942012 37 H 4.824544 2.747031 2.727877 4.584581 2.163028 38 H 6.862700 5.078097 4.648515 2.672579 3.409082 39 H 6.175030 5.882364 4.631274 2.673417 3.409659 40 H 3.766224 4.026588 2.681058 4.593854 2.152746 41 H 4.889908 7.112158 6.239023 9.652588 6.843388 42 H 7.644921 10.048372 9.604958 13.828770 10.569448 43 H 6.509403 8.763868 8.638429 13.543823 9.826006 44 H 3.362198 5.082811 4.954857 9.800178 6.064195 45 H 2.556705 3.870151 3.483919 8.044566 4.413738 46 H 2.756317 4.798896 4.170234 8.520053 5.051942 47 H 2.703361 4.533269 4.421754 9.433934 5.597706 48 H 3.435156 5.727172 5.397663 10.191046 6.503888 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969149 9.001218 8.951525 7.851800 6.651551 27 C 8.629599 9.523778 9.272718 8.061636 6.992785 28 C 10.015904 10.908213 10.631949 9.400216 8.358322 29 C 10.781487 11.774909 11.625486 10.447679 9.322455 30 C 10.267555 11.364202 11.378698 10.293593 9.075436 31 C 8.911687 10.034867 10.111949 9.078050 7.825071 32 H 7.842189 8.271970 7.994988 7.245931 6.760545 33 H 9.008492 9.964302 10.021268 9.128857 8.081739 34 H 5.033276 5.923293 5.770249 4.663008 3.473483 35 H 6.797722 8.063969 8.383912 7.524647 6.151377 36 H 2.939971 4.261396 5.278707 5.289918 4.290124 37 H 1.085477 2.135634 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177832 8.955709 8.572887 7.310704 6.345527 42 H 11.860131 12.841140 12.662308 11.464747 10.363014 43 H 11.002513 12.152027 12.249442 11.209514 9.957827 44 H 7.009871 8.164851 8.485272 7.726493 6.497968 45 H 5.332711 6.430686 6.739302 6.041315 4.860161 46 H 6.416355 7.395330 7.257594 6.091061 4.863701 47 H 6.811925 7.961162 8.093215 7.110840 5.799079 48 H 7.819025 8.911517 8.890402 7.765947 6.489652 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444984 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397609 1.386460 32 H 5.515607 5.422716 6.202852 6.990186 7.063000 33 H 3.023735 3.494078 3.862126 3.852084 3.419338 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761175 4.047406 5.008482 5.061354 4.101102 36 H 7.271921 8.291044 9.587810 10.018606 9.198273 37 H 8.272856 9.075255 10.448488 11.099868 10.460999 38 H 9.976825 10.542778 11.928139 12.766039 12.311021 39 H 8.078096 8.101650 9.384530 10.524603 10.513279 40 H 5.842153 6.070910 7.414435 8.425298 8.267172 41 H 2.147055 1.082977 2.149561 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973923 4.903734 4.955808 4.027124 45 H 3.453105 4.465719 5.684370 6.108045 5.412635 46 H 3.330242 3.685951 4.787260 5.492685 5.259207 47 H 4.009710 4.749335 5.680511 6.003721 5.435133 48 H 2.665280 3.207403 3.967522 4.284906 3.887962 31 32 33 34 35 31 C 0.000000 32 H 6.375227 0.000000 33 H 2.970130 4.162347 0.000000 34 H 4.428717 4.969346 4.922927 0.000000 35 H 2.821327 7.100269 4.720833 3.481761 0.000000 36 H 7.828071 8.716047 8.491616 5.176628 5.218848 37 H 9.081422 8.303435 9.184949 5.562269 6.814876 38 H 10.966986 9.020365 10.801509 6.945605 8.936786 39 H 9.376400 7.299014 9.407839 4.962555 8.061063 40 H 7.074976 6.415002 7.504506 2.705016 5.604117 41 H 3.371173 5.063788 4.074904 3.175279 4.530894 42 H 3.392059 7.749105 4.614304 6.934010 6.070667 43 H 2.137670 7.868359 3.948385 6.553170 4.571866 44 H 2.794455 5.162732 2.689593 3.640504 2.568626 45 H 4.095213 4.609901 3.795321 2.551379 3.053842 46 H 4.260973 7.304633 6.152208 2.619823 3.063714 47 H 4.434543 8.526434 6.747278 3.867973 2.518159 48 H 3.081183 7.766459 5.620239 3.720720 2.482529 36 37 38 39 40 36 H 0.000000 37 H 2.324923 0.000000 38 H 4.727209 2.463013 0.000000 39 H 6.303771 4.963535 4.307103 0.000000 40 H 4.756833 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734848 9.995735 7.248832 5.381704 42 H 11.086743 12.184401 13.836717 11.499531 9.446280 43 H 9.712744 11.112647 13.068068 11.481072 9.189781 44 H 5.969009 7.012579 8.966084 8.252748 6.073874 45 H 4.769174 5.426199 7.242992 6.626378 4.572895 46 H 5.815103 6.862367 8.426550 6.310656 3.969475 47 H 5.433225 7.012661 8.901404 7.516298 5.117797 48 H 6.732362 8.112308 9.908608 8.019887 5.635976 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461824 5.952281 4.506313 0.000000 45 H 4.540446 7.163629 6.065945 1.773424 0.000000 46 H 3.524177 6.456838 6.094363 4.759448 4.398747 47 H 4.917287 6.927229 6.016206 4.914891 4.843463 48 H 3.562539 5.190030 4.588575 4.421628 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592387905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048413826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3268. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1095 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3268. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2963 2761. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000162 -0.000003137 -0.000002013 2 9 -0.000000398 -0.000001543 -0.000000926 3 9 0.000002242 0.000002867 0.000001325 4 8 0.000000612 0.000000803 0.000000175 5 7 -0.000002048 0.000000971 0.000000737 6 7 -0.000002137 0.000001462 0.000001613 7 7 -0.000003080 0.000002452 0.000002263 8 7 0.000000373 -0.000000889 -0.000000634 9 7 -0.000000014 0.000001799 0.000001082 10 6 -0.000002648 0.000002025 0.000002003 11 6 -0.000002310 0.000001091 0.000001267 12 6 -0.000001593 -0.000000638 0.000000054 13 6 0.000000328 0.000000017 -0.000000168 14 6 0.000000745 -0.000001447 -0.000000894 15 6 0.000002435 -0.000000965 -0.000001120 16 6 0.000000377 -0.000001589 -0.000001247 17 6 -0.000000491 -0.000002603 -0.000001699 18 6 0.000000042 -0.000001550 -0.000000975 19 6 0.000000080 0.000001152 0.000000795 20 6 0.000000027 -0.000000846 -0.000000382 21 6 -0.000000755 -0.000001187 -0.000000790 22 6 -0.000000507 -0.000000682 -0.000000292 23 6 -0.000000181 0.000000626 0.000000360 24 6 0.000000736 0.000000967 0.000000511 25 6 0.000000723 0.000000260 0.000000103 26 6 0.000000494 0.000000295 0.000000120 27 6 0.000001336 0.000001425 0.000000541 28 6 0.000001434 0.000001739 0.000001017 29 6 0.000001250 0.000001090 0.000000357 30 6 0.000000586 -0.000000062 -0.000000224 31 6 0.000000039 -0.000000409 -0.000000144 32 1 -0.000003040 0.000003096 0.000002660 33 1 -0.000002280 0.000000763 0.000001058 34 1 0.000000511 0.000000402 0.000000343 35 1 0.000000345 -0.000001918 -0.000001370 36 1 -0.000000680 -0.000003341 -0.000001966 37 1 -0.000001390 -0.000002049 -0.000001055 38 1 -0.000001317 -0.000000915 -0.000000322 39 1 0.000001322 0.000001814 0.000000914 40 1 0.000001299 0.000000647 0.000000095 41 1 0.000001489 0.000001988 0.000000934 42 1 0.000001436 0.000001392 0.000000599 43 1 0.000000200 -0.000000640 -0.000000480 44 1 -0.000001852 -0.000000956 -0.000000354 45 1 -0.000001734 -0.000000618 0.000000037 46 1 0.000002732 -0.000000370 -0.000000869 47 1 0.000002752 -0.000001926 -0.000001868 48 1 0.000002668 -0.000000863 -0.000001171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003341 RMS 0.000001389 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 0.000000062 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 95 DE= -3.14D-11 DEPred=-1.80D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00247 0.00315 0.00342 0.00462 0.00756 Eigenvalues --- 0.00871 0.00994 0.01486 0.01592 0.01653 Eigenvalues --- 0.01810 0.01905 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02179 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02243 0.02287 0.02298 0.02440 Eigenvalues --- 0.02489 0.02592 0.03184 0.03445 0.04601 Eigenvalues --- 0.04823 0.04874 0.05164 0.05521 0.05553 Eigenvalues --- 0.05641 0.06044 0.06476 0.06695 0.06965 Eigenvalues --- 0.07560 0.08465 0.08486 0.09427 0.12508 Eigenvalues --- 0.15041 0.15655 0.15743 0.15909 0.15993 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16016 Eigenvalues --- 0.16023 0.16057 0.16141 0.16869 0.18447 Eigenvalues --- 0.19365 0.20186 0.20887 0.22016 0.22134 Eigenvalues --- 0.22672 0.22979 0.23424 0.23666 0.23920 Eigenvalues --- 0.24398 0.24737 0.24925 0.24974 0.25031 Eigenvalues --- 0.25175 0.25515 0.25776 0.25847 0.27165 Eigenvalues --- 0.28123 0.29465 0.30211 0.30371 0.30486 Eigenvalues --- 0.31747 0.33361 0.34402 0.34470 0.34536 Eigenvalues --- 0.34653 0.34707 0.34943 0.34978 0.35312 Eigenvalues --- 0.35361 0.35388 0.35423 0.35436 0.35460 Eigenvalues --- 0.35726 0.35947 0.35993 0.36558 0.37164 Eigenvalues --- 0.40375 0.41288 0.42076 0.42312 0.42338 Eigenvalues --- 0.43065 0.43769 0.45371 0.46207 0.46503 Eigenvalues --- 0.46670 0.46959 0.47067 0.47148 0.47427 Eigenvalues --- 0.47865 0.47966 0.49175 0.50037 0.52230 Eigenvalues --- 0.52881 0.54057 0.54356 0.55882 0.59420 Eigenvalues --- 0.64260 0.67638 1.26294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-7.81675469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47029249D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 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2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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D103 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000219 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.783716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981724 6.703363 2 9 0 -2.019126 10.795477 2.824707 3 9 0 2.458115 9.483332 0.049528 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084605 11.154929 5.098721 6 7 0 2.103597 10.869119 5.935399 7 7 0 2.711637 12.476453 4.463111 8 7 0 -0.528919 7.361613 6.475421 9 7 0 3.815432 4.270356 11.915543 10 6 0 3.051745 11.688500 5.515754 11 6 0 1.465369 12.105480 4.226610 12 6 0 -0.144992 10.402893 5.142850 13 6 0 -0.085086 9.167211 4.201970 14 6 0 -1.387787 8.320199 4.370313 15 6 0 -1.375309 7.097881 3.445199 16 6 0 -1.519083 7.872600 5.797875 17 6 0 -2.201534 7.295843 8.059983 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017118 4.742019 11.213143 20 6 0 0.112478 6.452948 8.663844 21 6 0 -0.089546 6.420107 10.051926 22 6 0 0.857738 5.856869 10.892160 23 6 0 2.035653 5.320760 10.350528 24 6 0 2.253382 5.355749 8.965934 25 6 0 1.296602 5.918261 8.134722 26 6 0 0.059699 9.645613 2.766268 27 6 0 1.200301 9.326771 2.029631 28 6 0 1.345777 9.805293 0.735367 29 6 0 0.387847 10.604201 0.126934 30 6 0 -0.755476 10.928778 0.851347 31 6 0 -0.898596 10.448953 2.144233 32 1 0 4.022038 11.722469 5.992456 33 1 0 0.810979 12.491651 3.458173 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243421 8.954068 4.123285 36 1 0 -2.739599 7.103066 8.977559 37 1 0 -0.985833 6.854463 10.483510 38 1 0 0.697932 5.836724 11.965260 39 1 0 3.166171 4.940315 8.551262 40 1 0 1.456525 5.940779 7.062116 41 1 0 1.970602 8.710542 2.476551 42 1 0 0.536256 10.961496 -0.886371 43 1 0 -1.537081 11.549959 0.426747 44 1 0 -0.973301 11.057943 4.870498 45 1 0 -0.280342 10.077081 6.175393 46 1 0 -0.495808 6.482831 3.648752 47 1 0 -2.271325 6.491204 3.599226 48 1 0 -1.345522 7.410958 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890313 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412412 3.864389 5.493188 2.824620 0.000000 6 N 5.910258 5.165140 6.057191 3.048399 1.349096 7 N 7.602414 5.281115 5.338797 4.407892 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346034 9 N 9.345298 12.619928 13.031490 8.923524 10.065974 10 C 7.191938 5.809730 5.924086 3.986396 2.080445 11 C 6.560650 3.977833 5.030826 3.744492 1.345030 12 C 4.052731 3.006708 5.793418 2.422943 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649433 2.945056 5.024436 16 C 1.735699 4.199165 7.173287 2.923546 4.247552 17 C 1.715163 6.299907 9.521808 4.943126 5.870292 18 C 2.541923 6.308948 8.757194 4.029345 5.287237 19 C 8.184715 11.505389 12.141616 7.890482 9.068968 20 C 3.980243 7.582666 9.428239 4.687316 5.980281 21 C 4.700863 8.666016 10.766703 6.000062 6.952080 22 C 6.075454 9.886860 11.544484 6.878647 7.853970 23 C 6.760069 10.151441 11.118277 6.680706 7.907180 24 C 6.290420 9.249845 9.827571 5.533099 7.067663 25 C 4.973107 7.935839 8.912306 4.403718 6.056809 26 C 5.254105 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847049 3.620509 2.355493 4.945424 5.050488 30 C 6.924629 2.347068 3.613778 4.796095 4.634354 31 C 5.592079 1.355991 4.072803 3.683832 3.627739 32 H 7.984315 6.884012 6.540488 4.705184 3.122399 33 H 6.735178 3.359730 4.835484 4.234700 2.133798 34 H 4.082473 4.770199 5.746513 0.978423 3.226005 35 H 2.858042 2.264376 6.243400 3.360864 4.107435 36 H 2.451463 7.211836 10.601493 6.004568 6.788780 37 H 4.427233 8.675054 11.297775 6.503501 7.195602 38 H 6.777359 10.748087 12.584939 7.897607 8.693802 39 H 7.115854 9.693486 9.665393 5.728355 7.407725 40 H 4.910986 7.321467 7.920180 3.569740 5.583959 41 H 6.562220 4.515097 2.593322 2.247237 3.692667 42 H 8.885880 4.508840 2.598926 5.990174 6.013271 43 H 7.365881 2.559652 4.513849 5.766150 5.371836 44 H 4.112568 2.312553 6.123379 3.364487 2.072793 45 H 3.470337 3.842729 6.736312 2.720303 2.045498 46 H 4.222266 4.647415 5.539231 2.601402 5.140878 47 H 3.518842 4.380668 6.627277 3.931908 5.938105 48 H 4.645735 3.477143 4.927388 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418638 6.380610 0.000000 9 N 9.068417 11.139889 7.617360 0.000000 10 C 1.321541 1.358161 5.697725 9.826972 0.000000 11 C 2.203607 1.321642 5.615925 11.226382 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269801 4.340615 2.936963 9.934407 4.233514 14 C 4.597418 5.838522 2.467392 10.020240 5.689194 15 C 5.703167 6.831421 3.157242 10.328863 6.705206 16 C 4.703387 6.393438 1.304071 8.880262 5.960969 17 C 5.984673 7.994715 2.304952 7.760334 7.305168 18 C 5.194361 7.310564 1.376132 6.856445 6.497380 19 C 8.138210 10.270234 6.471681 1.163244 8.984155 20 C 5.559814 7.790019 2.454844 5.389723 6.779437 21 C 6.445881 8.704069 3.724362 4.831495 7.628927 22 C 7.158512 9.412147 4.867715 3.508887 8.229662 23 C 7.091000 9.290995 5.075289 2.592341 8.059504 24 C 6.293157 8.437407 4.238790 3.509740 7.255678 25 C 5.477158 7.648067 2.858158 4.832670 6.575346 26 C 3.964578 4.233876 4.395560 11.256472 4.548120 27 C 4.295323 4.257518 5.159176 11.407782 4.599854 28 C 5.361562 4.785054 6.514160 12.717352 5.413769 29 C 6.062362 5.263816 7.187358 13.814384 6.108308 30 C 5.833133 5.240326 6.663798 13.698329 6.068674 31 C 4.854136 4.745707 5.331746 12.485015 5.339365 32 H 2.100448 2.150474 6.321514 9.521536 1.081604 33 H 3.231117 2.150031 6.100525 12.171423 3.146382 34 H 3.231084 4.974772 1.877824 8.086145 4.341708 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847952 8.886479 3.348828 7.721685 8.157817 37 H 6.807890 9.029024 4.065803 5.637417 8.021755 38 H 7.978730 10.218770 5.828275 3.489238 9.021078 39 H 6.566774 8.585625 4.881136 3.491242 7.400365 40 H 5.096737 7.144590 2.510969 5.648939 6.162163 41 H 4.079310 4.321763 4.904913 10.593073 4.390200 42 H 7.000117 5.970288 8.263761 14.812608 6.916894 43 H 6.638021 5.933147 7.425974 14.616239 6.853795 44 H 3.261437 3.969497 4.054147 10.892014 4.124919 45 H 2.523507 4.200100 2.743278 9.134699 3.759601 46 H 5.587950 6.846488 2.960306 9.582362 6.570375 47 H 6.615421 7.835778 3.473628 10.542385 7.682450 48 H 6.030449 6.810521 4.158381 11.272826 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545382 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160554 4.732101 4.781802 3.914735 4.692341 18 C 6.613923 4.330551 4.227248 3.662227 4.346127 19 C 10.268404 8.882167 8.852262 8.889931 9.229542 20 C 7.312351 5.297712 5.226335 4.916486 5.464770 21 C 8.287071 6.321762 6.462862 6.129968 6.764718 22 C 9.156632 7.397727 7.523691 7.324265 7.872981 23 C 9.157512 7.596262 7.556288 7.515288 7.904201 24 C 8.284987 6.770659 6.533837 6.570069 6.832344 25 C 7.320075 5.580449 5.285005 5.210185 5.524693 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552211 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784423 4.698678 29 C 4.496913 5.048154 4.346782 5.135737 5.139443 30 C 4.208228 4.366492 3.844374 4.425791 4.667765 31 C 3.559313 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593406 7.550277 33 H 1.080671 2.848672 3.522509 4.802872 5.820033 34 H 4.350576 2.660071 1.921381 2.476194 3.053746 35 H 4.867976 2.746272 2.170260 1.093125 2.158437 36 H 8.079445 5.685581 5.840667 4.953336 5.698099 37 H 8.528211 6.466917 6.754103 6.299296 7.053281 38 H 9.988643 8.252618 8.483746 8.258396 8.858911 39 H 8.540195 7.240223 6.881400 7.045742 7.166032 40 H 6.785551 5.114577 4.578959 4.582309 4.737115 41 H 3.852735 3.801176 2.722401 3.875239 3.838499 42 H 5.321139 6.093246 5.431090 6.189597 6.110982 43 H 4.874655 5.049287 4.694473 5.099544 5.381284 44 H 2.731124 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751615 4.186711 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712259 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403090 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759971 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204963 6.706512 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976824 8.524915 12.813362 9.496713 30 C 5.864423 8.200837 7.933888 12.644179 9.045524 31 C 4.513502 6.829044 6.574370 11.408200 7.713342 32 H 6.750065 7.912177 7.014559 8.774515 7.084407 33 H 5.677942 7.566261 7.154219 11.183175 8.003302 34 H 2.417685 4.136964 3.113551 7.022924 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747041 2.727876 4.584583 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673415 3.409659 40 H 3.766228 4.026578 2.681055 4.593855 2.152745 41 H 4.889912 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048370 9.604957 13.828767 10.569447 43 H 6.509402 8.763862 8.638425 13.543822 9.826003 44 H 3.362190 5.082791 4.954845 9.800178 6.064188 45 H 2.556704 3.870135 3.483910 8.044566 4.413732 46 H 2.756316 4.798900 4.170231 8.520040 5.051936 47 H 2.703365 4.533284 4.421760 9.433928 5.597708 48 H 3.435156 5.727178 5.397663 10.191035 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969127 9.001198 8.951523 7.851817 6.651570 27 C 8.629578 9.523759 9.272716 8.061655 6.992806 28 C 10.015883 10.908193 10.631946 9.400235 8.358342 29 C 10.781466 11.774890 11.625484 10.447697 9.322474 30 C 10.267533 11.364183 11.378696 10.293609 9.075453 31 C 8.911665 10.034847 10.111946 9.078066 7.825089 32 H 7.842160 8.271951 7.995024 7.246022 6.760632 33 H 9.008450 9.964270 10.021280 9.128913 8.081794 34 H 5.033255 5.923275 5.770246 4.663024 3.473504 35 H 6.797715 8.063963 8.383911 7.524652 6.151383 36 H 2.939979 4.261400 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085121 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177812 8.955690 8.572885 7.310723 6.345549 42 H 11.860109 12.841120 12.662306 11.464765 10.363033 43 H 11.002491 12.152008 12.249440 11.209529 9.957844 44 H 7.009832 8.164820 8.485270 7.726519 6.497996 45 H 5.332670 6.430653 6.739301 6.041345 4.860196 46 H 6.416356 7.395328 7.257582 6.091041 4.863681 47 H 6.811941 7.961174 8.093211 7.110821 5.799059 48 H 7.819024 8.911514 8.890393 7.765933 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422688 6.202816 6.990151 7.062974 33 H 3.023754 3.494105 3.862150 3.852098 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271916 8.291043 9.587808 10.018604 9.198269 37 H 8.272817 9.075217 10.448450 11.099829 10.460960 38 H 9.976796 10.542748 11.928108 12.766008 12.310991 39 H 8.078128 8.101685 9.384565 10.524637 10.513311 40 H 5.842194 6.070955 7.414478 8.425337 8.267208 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027122 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330250 3.685965 4.787275 5.492698 5.259216 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665282 3.207410 3.967531 4.284915 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375210 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428717 4.969359 4.922949 0.000000 35 H 2.821326 7.100269 4.720829 3.481762 0.000000 36 H 7.828065 8.716047 8.491589 5.176623 5.218849 37 H 9.081383 8.303363 9.184867 5.562235 6.814862 38 H 10.966957 9.020315 10.801452 6.945579 8.936777 39 H 9.376430 7.299152 9.407931 4.962586 8.061072 40 H 7.075012 6.415136 7.504602 2.705068 5.604127 41 H 3.371173 5.063761 4.074935 3.175281 4.530897 42 H 3.392059 7.749066 4.614316 6.934011 6.070669 43 H 2.137670 7.868334 3.948381 6.553170 4.571865 44 H 2.794453 5.162732 2.689579 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551382 3.053847 46 H 4.260979 7.304635 6.152230 2.619818 3.063715 47 H 4.434543 8.526436 6.747286 3.867971 2.518158 48 H 3.081186 7.766450 5.620254 3.720713 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324949 0.000000 38 H 4.727219 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756816 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734811 9.995705 7.248869 5.381753 42 H 11.086741 12.184362 13.836685 11.499565 9.446319 43 H 9.712739 11.112607 13.068038 11.481102 9.189814 44 H 5.968988 7.012511 8.966036 8.252795 6.073929 45 H 4.769156 5.426128 7.242942 6.626430 4.572961 46 H 5.815108 6.862373 8.426552 6.310630 3.969443 47 H 5.433242 7.012689 8.901425 7.516267 5.117757 48 H 6.732370 8.112310 9.908608 8.019869 5.635956 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506312 0.000000 45 H 4.540441 7.163626 6.065945 1.773425 0.000000 46 H 3.524192 6.456852 6.094371 4.759445 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843466 48 H 3.562544 5.190040 4.588581 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594670199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050695905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000036 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2403 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000270 -0.000003084 -0.000001891 2 9 -0.000000489 -0.000001501 -0.000000888 3 9 0.000002246 0.000002838 0.000001352 4 8 0.000000723 0.000000774 0.000000430 5 7 -0.000002177 0.000000633 0.000001037 6 7 -0.000002291 0.000001447 0.000001436 7 7 -0.000002624 0.000002127 0.000002120 8 7 0.000000406 -0.000000914 -0.000000847 9 7 0.000000034 0.000001753 0.000001123 10 6 -0.000002794 0.000002480 0.000002041 11 6 -0.000002400 0.000001192 0.000001340 12 6 -0.000001372 -0.000000306 0.000000063 13 6 -0.000000020 -0.000000138 -0.000000113 14 6 0.000000826 -0.000001190 -0.000001038 15 6 0.000002302 -0.000001099 -0.000001249 16 6 0.000000473 -0.000001737 -0.000001116 17 6 -0.000000428 -0.000002680 -0.000001674 18 6 -0.000000018 -0.000001484 -0.000000885 19 6 0.000000056 0.000001195 0.000000809 20 6 -0.000000017 -0.000000787 -0.000000587 21 6 -0.000000791 -0.000001276 -0.000000595 22 6 -0.000000858 -0.000000555 -0.000000193 23 6 0.000000108 0.000000472 0.000000334 24 6 0.000000786 0.000000982 0.000000453 25 6 0.000000741 0.000000373 0.000000001 26 6 0.000000561 0.000000245 0.000000053 27 6 0.000001216 0.000001377 0.000000678 28 6 0.000001475 0.000001826 0.000000788 29 6 0.000001210 0.000001052 0.000000434 30 6 0.000000496 -0.000000061 -0.000000102 31 6 0.000000220 -0.000000404 -0.000000395 32 1 -0.000003069 0.000003047 0.000002672 33 1 -0.000002321 0.000000840 0.000000987 34 1 0.000000567 0.000000485 0.000000138 35 1 0.000000392 -0.000001966 -0.000001346 36 1 -0.000000778 -0.000003292 -0.000002010 37 1 -0.000001358 -0.000002132 -0.000001047 38 1 -0.000001337 -0.000000943 -0.000000299 39 1 0.000001360 0.000001849 0.000000886 40 1 0.000001340 0.000000652 0.000000151 41 1 0.000001518 0.000001967 0.000000956 42 1 0.000001454 0.000001388 0.000000580 43 1 0.000000221 -0.000000645 -0.000000462 44 1 -0.000001851 -0.000001012 -0.000000205 45 1 -0.000001718 -0.000000686 -0.000000079 46 1 0.000002784 -0.000000370 -0.000000848 47 1 0.000002798 -0.000001871 -0.000001842 48 1 0.000002667 -0.000000860 -0.000001153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000035 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= 2.27D-11 DEPred=-2.78D-11 R=-8.17D-01 Trust test=-8.17D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00303 0.00322 0.00438 0.00785 Eigenvalues --- 0.00868 0.00993 0.01491 0.01590 0.01654 Eigenvalues --- 0.01810 0.01905 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02243 0.02287 0.02297 0.02442 Eigenvalues --- 0.02489 0.02590 0.03181 0.03449 0.04602 Eigenvalues --- 0.04821 0.04866 0.05163 0.05525 0.05556 Eigenvalues --- 0.05641 0.06044 0.06445 0.06700 0.06950 Eigenvalues --- 0.07622 0.08461 0.08482 0.09428 0.12526 Eigenvalues --- 0.15111 0.15651 0.15776 0.15916 0.15992 Eigenvalues --- 0.15999 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16025 0.16057 0.16146 0.16913 0.18441 Eigenvalues --- 0.19376 0.20205 0.20821 0.22020 0.22135 Eigenvalues --- 0.22650 0.22980 0.23428 0.23665 0.23926 Eigenvalues --- 0.24412 0.24739 0.24924 0.24976 0.25036 Eigenvalues --- 0.25176 0.25524 0.25778 0.25847 0.27227 Eigenvalues --- 0.28132 0.29465 0.30215 0.30379 0.30505 Eigenvalues --- 0.31787 0.33364 0.34406 0.34470 0.34538 Eigenvalues --- 0.34655 0.34708 0.34945 0.34986 0.35311 Eigenvalues --- 0.35361 0.35388 0.35422 0.35437 0.35461 Eigenvalues --- 0.35728 0.35948 0.36002 0.36565 0.37168 Eigenvalues --- 0.40377 0.41300 0.42100 0.42310 0.42366 Eigenvalues --- 0.43086 0.43793 0.45372 0.46220 0.46556 Eigenvalues --- 0.46650 0.46965 0.47040 0.47145 0.47429 Eigenvalues --- 0.47863 0.47973 0.49198 0.50053 0.52289 Eigenvalues --- 0.52884 0.54050 0.54358 0.55909 0.59398 Eigenvalues --- 0.64344 0.67664 1.26329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.78470722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56935945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 -0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 -0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 -0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 -0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 -0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D11 3.13875 0.00000 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0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.303983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981721 6.703364 2 9 0 -2.019125 10.795488 2.824709 3 9 0 2.458099 9.483312 0.049517 4 8 0 1.048857 8.394397 4.501522 5 7 0 1.084614 11.154926 5.098722 6 7 0 2.103597 10.869117 5.935410 7 7 0 2.711664 12.476427 4.463107 8 7 0 -0.528920 7.361621 6.475424 9 7 0 3.815438 4.270369 11.915545 10 6 0 3.051755 11.688485 5.515763 11 6 0 1.465394 12.105463 4.226602 12 6 0 -0.144989 10.402899 5.142849 13 6 0 -0.085088 9.167216 4.201969 14 6 0 -1.387790 8.320207 4.370316 15 6 0 -1.375318 7.097889 3.445201 16 6 0 -1.519084 7.872606 5.797878 17 6 0 -2.201538 7.295837 8.059981 18 6 0 -0.887852 7.036260 7.763464 19 6 0 3.017123 4.742031 11.213145 20 6 0 0.112478 6.452951 8.663845 21 6 0 -0.089568 6.420065 10.051923 22 6 0 0.857718 5.856830 10.892157 23 6 0 2.035657 5.320768 10.350530 24 6 0 2.253407 5.355801 8.965940 25 6 0 1.296624 5.918309 8.134728 26 6 0 0.059695 9.645614 2.766266 27 6 0 1.200293 9.326763 2.029626 28 6 0 1.345766 9.805281 0.735360 29 6 0 0.387838 10.604192 0.126929 30 6 0 -0.755481 10.928778 0.851344 31 6 0 -0.898598 10.448957 2.144233 32 1 0 4.022046 11.722450 5.992472 33 1 0 0.811013 12.491632 3.458156 34 1 0 0.855568 7.946885 5.349864 35 1 0 -2.243423 8.954079 4.123291 36 1 0 -2.739605 7.103057 8.977556 37 1 0 -0.985874 6.854383 10.483506 38 1 0 0.697895 5.836651 11.965254 39 1 0 3.166213 4.940403 8.551271 40 1 0 1.456564 5.940859 7.062125 41 1 0 1.970592 8.710532 2.476545 42 1 0 0.536245 10.961484 -0.886378 43 1 0 -1.537084 11.549962 0.426746 44 1 0 -0.973294 11.057954 4.870497 45 1 0 -0.280340 10.077087 6.175392 46 1 0 -0.495817 6.482838 3.648749 47 1 0 -2.271335 6.491213 3.599233 48 1 0 -1.345537 7.410967 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890321 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412422 3.864392 5.493198 2.824615 0.000000 6 N 5.910261 5.165144 6.057216 3.048402 1.349096 7 N 7.602424 5.281123 5.338802 4.407876 2.190356 8 N 2.553866 5.228755 7.397035 2.729889 4.346029 9 N 9.345300 12.619928 13.031491 8.923525 10.065963 10 C 7.191943 5.809737 5.924108 3.986390 2.080445 11 C 6.560664 3.977839 5.030822 3.744476 1.345030 12 C 4.052743 3.006707 5.793422 2.422942 1.442018 13 C 4.016829 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441304 3.831317 15 C 3.744718 3.804173 5.649425 2.945059 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247552 17 C 1.715163 6.299914 9.521807 4.943130 5.870301 18 C 2.541923 6.308952 8.757193 4.029348 5.287239 19 C 8.184716 11.505390 12.141616 7.890483 9.068958 20 C 3.980243 7.582669 9.428238 4.687318 5.980279 21 C 4.700862 8.666034 10.766718 6.000079 6.952109 22 C 6.075454 9.886874 11.544498 6.878662 7.853993 23 C 6.760071 10.151443 11.118277 6.680708 7.907173 24 C 6.290422 9.249834 9.827555 5.533085 7.067624 25 C 4.973109 7.935828 8.912289 4.403701 6.056769 26 C 5.254108 2.376366 3.627589 2.356926 2.961221 27 C 6.423441 3.626838 2.351045 2.646226 3.574201 28 C 7.602111 4.082693 1.345856 4.032708 4.574786 29 C 7.847051 3.620508 2.355493 4.945423 5.050498 30 C 6.924632 2.347068 3.613778 4.796094 4.634361 31 C 5.592084 1.355991 4.072803 3.683832 3.627744 32 H 7.984316 6.884019 6.540518 4.705180 3.122399 33 H 6.735197 3.359738 4.835462 4.234680 2.133798 34 H 4.082475 4.770199 5.746512 0.978423 3.225998 35 H 2.858042 2.264379 6.243399 3.360864 4.107435 36 H 2.451462 7.211842 10.601492 6.004572 6.788790 37 H 4.427231 8.675084 11.297802 6.503530 7.195658 38 H 6.777358 10.748108 12.584961 7.897628 8.693841 39 H 7.115857 9.693465 9.665365 5.728328 7.407662 40 H 4.910991 7.321443 7.920146 3.569700 5.583888 41 H 6.562219 4.515097 2.593322 2.247236 3.692673 42 H 8.885881 4.508840 2.598926 5.990174 6.013281 43 H 7.365886 2.559652 4.513849 5.766150 5.371844 44 H 4.112584 2.312553 6.123382 3.364487 2.072794 45 H 3.470347 3.842726 6.736316 2.720303 2.045497 46 H 4.222261 4.647414 5.539219 2.601403 5.140875 47 H 3.518830 4.380671 6.627268 3.931909 5.938104 48 H 4.645728 3.477142 4.927381 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418630 6.380599 0.000000 9 N 9.068400 11.139862 7.617361 0.000000 10 C 1.321541 1.358160 5.697713 9.826946 0.000000 11 C 2.203607 1.321642 5.615918 11.226364 2.086229 12 C 2.429331 3.594723 3.342534 9.958027 3.465685 13 C 3.269806 4.340610 2.936964 9.934408 4.233514 14 C 4.597418 5.838518 2.467393 10.020242 5.689192 15 C 5.703171 6.831414 3.157245 10.328870 6.705205 16 C 4.703383 6.393435 1.304071 8.880264 5.960964 17 C 5.984674 7.994721 2.304952 7.760336 7.305169 18 C 5.194357 7.310560 1.376133 6.856446 6.497374 19 C 8.138194 10.270209 6.471682 1.163244 8.984130 20 C 5.559806 7.790009 2.454844 5.389724 6.779424 21 C 6.445907 8.704096 3.724366 4.831495 7.628952 22 C 7.158531 9.412165 4.867719 3.508887 8.229679 23 C 7.090986 9.290973 5.075291 2.592341 8.059482 24 C 6.293108 8.437346 4.238788 3.509740 7.255616 25 C 5.477108 7.648009 2.858155 4.832671 6.575287 26 C 3.964590 4.233876 4.395560 11.256473 4.548129 27 C 4.295343 4.257517 5.159174 11.407783 4.599869 28 C 5.361584 4.785060 6.514159 12.717353 5.413789 29 C 6.062382 5.263827 7.187357 13.814385 6.108329 30 C 5.833148 5.240338 6.663799 13.698330 6.068691 31 C 4.854147 4.745714 5.331747 12.485016 5.339377 32 H 2.100447 2.150474 6.321500 9.521501 1.081604 33 H 3.231117 2.150031 6.100520 12.171407 3.146382 34 H 3.231081 4.974754 1.877824 8.086147 4.341697 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847954 8.886489 3.348829 7.721690 8.157820 37 H 6.807943 9.029084 4.065811 5.637416 8.021811 38 H 7.978768 10.218811 5.828280 3.489238 9.021117 39 H 6.566699 8.585532 4.881132 3.491243 7.400272 40 H 5.096653 7.144496 2.510962 5.648938 6.162068 41 H 4.079330 4.321757 4.904911 10.593074 4.390213 42 H 7.000138 5.970301 8.263760 14.812609 6.916917 43 H 6.638033 5.933161 7.425975 14.616240 6.853811 44 H 3.261435 3.969502 4.054151 10.892013 4.124919 45 H 2.523502 4.200100 2.743277 9.134699 3.759598 46 H 5.587953 6.846475 2.960311 9.582372 6.570371 47 H 6.615421 7.835773 3.473628 10.542390 7.682448 48 H 6.030457 6.810518 4.158384 11.272834 6.881269 11 12 13 14 15 11 C 0.000000 12 C 2.516261 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160565 4.732112 4.781807 3.914735 4.692337 18 C 6.613924 4.330557 4.227251 3.662229 4.346127 19 C 10.268388 8.882166 8.852263 8.889934 9.229549 20 C 7.312347 5.297716 5.226337 4.916487 5.464772 21 C 8.287100 6.321791 6.462880 6.129974 6.764716 22 C 9.156654 7.397749 7.523705 7.324271 7.872981 23 C 9.157499 7.596262 7.556290 7.515290 7.904206 24 C 8.284940 6.770636 6.533824 6.570067 6.832355 25 C 7.320028 5.580424 5.284989 5.210182 5.524703 26 C 3.187385 2.502703 1.520221 2.534738 3.001853 27 C 3.552204 3.558091 2.529177 3.631826 3.688564 28 C 4.182573 4.690998 3.804189 4.784421 4.698671 29 C 4.496917 5.048156 4.346782 5.135735 5.139437 30 C 4.208234 4.366493 3.844375 4.425790 4.667761 31 C 3.559316 3.092208 2.557135 3.118707 3.626215 32 H 3.130729 4.452780 5.157875 6.593404 7.550278 33 H 1.080671 2.848673 3.522499 4.802869 5.820023 34 H 4.350561 2.660070 1.921380 2.476194 3.053750 35 H 4.867979 2.746271 2.170259 1.093125 2.158437 36 H 8.079459 5.685593 5.840672 4.953335 5.698093 37 H 8.528271 6.466967 6.754133 6.299307 7.053276 38 H 9.988684 8.252653 8.483768 8.258403 8.858908 39 H 8.540120 7.240184 6.881376 7.045737 7.166046 40 H 6.785471 5.114528 4.578926 4.582302 4.737132 41 H 3.852724 3.801180 2.722402 3.875236 3.838493 42 H 5.321144 6.093249 5.431090 6.189595 6.110975 43 H 4.874665 5.049288 4.694473 5.099544 5.381281 44 H 2.731131 1.090579 2.193338 2.813760 4.227908 45 H 3.310541 1.091154 2.181831 2.751612 4.186710 46 H 5.982824 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610506 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717022 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451512 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716518 10.204964 6.706514 27 C 4.869220 7.215421 6.517949 10.423899 7.311293 28 C 6.129575 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976826 8.524917 12.813363 9.496714 30 C 5.864424 8.200841 7.933891 12.644180 9.045527 31 C 4.513503 6.829049 6.574373 11.408201 7.713345 32 H 6.750058 7.912174 7.014548 8.774483 7.084390 33 H 5.677944 7.566277 7.154223 11.183161 8.003301 34 H 2.417686 4.136967 3.113554 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824542 2.747033 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175030 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026586 2.681057 4.593855 2.152746 41 H 4.889909 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048372 9.604958 13.828768 10.569448 43 H 6.509403 8.763867 8.638428 13.543823 9.826005 44 H 3.362196 5.082806 4.954855 9.800178 6.064194 45 H 2.556705 3.870146 3.483917 8.044567 4.413737 46 H 2.756317 4.798897 4.170233 8.520050 5.051940 47 H 2.703362 4.533273 4.421756 9.433933 5.597707 48 H 3.435156 5.727174 5.397663 10.191043 6.503887 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969144 9.001213 8.951524 7.851804 6.651555 27 C 8.629594 9.523773 9.272717 8.061640 6.992790 28 C 10.015899 10.908207 10.631947 9.400220 8.358326 29 C 10.781482 11.774904 11.625485 10.447683 9.322459 30 C 10.267550 11.364197 11.378697 10.293597 9.075440 31 C 8.911682 10.034862 10.111948 9.078054 7.825076 32 H 7.842180 8.271964 7.994995 7.245952 6.760565 33 H 9.008481 9.964293 10.021270 9.128870 8.081752 34 H 5.033271 5.923288 5.770248 4.663011 3.473488 35 H 6.797720 8.063967 8.383912 7.524648 6.151379 36 H 2.939973 4.261398 5.278706 5.289916 4.290121 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177827 8.955704 8.572886 7.310708 6.345532 42 H 11.860125 12.841134 12.662307 11.464751 10.363018 43 H 11.002508 12.152022 12.249441 11.209517 9.957831 44 H 7.009861 8.164844 8.485272 7.726499 6.497975 45 H 5.332701 6.430678 6.739302 6.041322 4.860170 46 H 6.416355 7.395329 7.257591 6.091056 4.863696 47 H 6.811929 7.961165 8.093215 7.110836 5.799074 48 H 7.819025 8.911516 8.890400 7.765943 6.489649 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444984 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515603 5.422707 6.202841 6.990176 7.062993 33 H 3.023740 3.494085 3.862131 3.852087 3.419339 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271920 8.291044 9.587809 10.018606 9.198272 37 H 8.272846 9.075245 10.448479 11.099858 10.460990 38 H 9.976818 10.542770 11.928131 12.766031 12.311013 39 H 8.078104 8.101658 9.384537 10.524611 10.513287 40 H 5.842163 6.070920 7.414445 8.425307 8.267181 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465718 5.684369 6.108044 5.412635 46 H 3.330244 3.685955 4.787264 5.492689 5.259209 47 H 4.009711 4.749338 5.680514 6.003723 5.435134 48 H 2.665280 3.207406 3.967525 4.284909 3.887963 31 32 33 34 35 31 C 0.000000 32 H 6.375223 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969348 4.922933 0.000000 35 H 2.821327 7.100269 4.720833 3.481762 0.000000 36 H 7.828069 8.716046 8.491608 5.176627 5.218848 37 H 9.081413 8.303416 9.184929 5.562261 6.814873 38 H 10.966979 9.020351 10.801495 6.945598 8.936784 39 H 9.376407 7.299046 9.407861 4.962563 8.061065 40 H 7.074985 6.415033 7.504529 2.705028 5.604119 41 H 3.371173 5.063779 4.074911 3.175279 4.530895 42 H 3.392059 7.749094 4.614307 6.934010 6.070668 43 H 2.137670 7.868353 3.948385 6.553170 4.571867 44 H 2.794454 5.162732 2.689589 3.640505 2.568625 45 H 4.095213 4.609903 3.795319 2.551380 3.053843 46 H 4.260975 7.304633 6.152214 2.619822 3.063714 47 H 4.434543 8.526434 6.747280 3.867972 2.518159 48 H 3.081184 7.766456 5.620243 3.720719 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324930 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303768 4.963535 4.307103 0.000000 40 H 4.756829 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734839 9.995727 7.248840 5.381715 42 H 11.086743 12.184392 13.836709 11.499538 9.446289 43 H 9.712743 11.112637 13.068061 11.481079 9.189789 44 H 5.969003 7.012562 8.966072 8.252760 6.073887 45 H 4.769168 5.426182 7.242979 6.626391 4.572911 46 H 5.815104 6.862368 8.426551 6.310649 3.969467 47 H 5.433230 7.012668 8.901409 7.516291 5.117787 48 H 6.732364 8.112308 9.908608 8.019883 5.635971 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506313 0.000000 45 H 4.540445 7.163628 6.065945 1.773424 0.000000 46 H 3.524182 6.456842 6.094365 4.759447 4.398747 47 H 4.917291 6.927231 6.016206 4.914890 4.843464 48 H 3.562541 5.190034 4.588576 4.421628 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593387270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049413119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000026 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2368. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2368. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2589 2497. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000229 -0.000003103 -0.000002021 2 9 -0.000000399 -0.000001543 -0.000000918 3 9 0.000002244 0.000002860 0.000001330 4 8 0.000000618 0.000000814 0.000000245 5 7 -0.000001910 0.000001006 0.000000784 6 7 -0.000002230 0.000001435 0.000001528 7 7 -0.000003076 0.000002477 0.000002094 8 7 0.000000337 -0.000000911 -0.000000582 9 7 0.000000023 0.000001769 0.000001115 10 6 -0.000002697 0.000001995 0.000002164 11 6 -0.000002446 0.000001041 0.000001266 12 6 -0.000001521 -0.000000518 0.000000062 13 6 0.000000261 -0.000000015 -0.000000167 14 6 0.000000773 -0.000001380 -0.000000937 15 6 0.000002403 -0.000001013 -0.000001163 16 6 0.000000401 -0.000001637 -0.000001180 17 6 -0.000000368 -0.000002645 -0.000001698 18 6 0.000000059 -0.000001535 -0.000001010 19 6 0.000000061 0.000001173 0.000000787 20 6 -0.000000008 -0.000000812 -0.000000475 21 6 -0.000000728 -0.000001215 -0.000000743 22 6 -0.000000581 -0.000000644 -0.000000271 23 6 -0.000000144 0.000000608 0.000000336 24 6 0.000000714 0.000000977 0.000000482 25 6 0.000000726 0.000000269 0.000000108 26 6 0.000000517 0.000000287 0.000000089 27 6 0.000001287 0.000001415 0.000000593 28 6 0.000001460 0.000001747 0.000000964 29 6 0.000001243 0.000001086 0.000000361 30 6 0.000000547 -0.000000056 -0.000000182 31 6 0.000000081 -0.000000422 -0.000000180 32 1 -0.000002990 0.000003099 0.000002683 33 1 -0.000002235 0.000000766 0.000001086 34 1 0.000000527 0.000000416 0.000000291 35 1 0.000000353 -0.000001928 -0.000001369 36 1 -0.000000717 -0.000003333 -0.000001961 37 1 -0.000001398 -0.000002062 -0.000001050 38 1 -0.000001323 -0.000000922 -0.000000326 39 1 0.000001330 0.000001824 0.000000908 40 1 0.000001309 0.000000648 0.000000117 41 1 0.000001490 0.000001989 0.000000932 42 1 0.000001442 0.000001392 0.000000589 43 1 0.000000204 -0.000000640 -0.000000478 44 1 -0.000001848 -0.000000987 -0.000000311 45 1 -0.000001733 -0.000000636 -0.000000002 46 1 0.000002741 -0.000000365 -0.000000864 47 1 0.000002764 -0.000001912 -0.000001861 48 1 0.000002668 -0.000000862 -0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000049 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= -2.09D-11 DEPred=-1.30D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00315 0.00344 0.00463 0.00761 Eigenvalues --- 0.00870 0.00994 0.01487 0.01591 0.01653 Eigenvalues --- 0.01810 0.01905 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02179 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02243 0.02287 0.02299 0.02441 Eigenvalues --- 0.02489 0.02593 0.03184 0.03451 0.04601 Eigenvalues --- 0.04823 0.04873 0.05164 0.05522 0.05552 Eigenvalues --- 0.05641 0.06045 0.06473 0.06695 0.06963 Eigenvalues --- 0.07553 0.08463 0.08485 0.09426 0.12513 Eigenvalues --- 0.15058 0.15652 0.15753 0.15910 0.15993 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16016 Eigenvalues --- 0.16024 0.16057 0.16141 0.16884 0.18448 Eigenvalues --- 0.19367 0.20188 0.20879 0.22017 0.22140 Eigenvalues --- 0.22675 0.22979 0.23427 0.23672 0.23920 Eigenvalues --- 0.24406 0.24738 0.24926 0.24974 0.25033 Eigenvalues --- 0.25176 0.25514 0.25774 0.25847 0.27201 Eigenvalues --- 0.28125 0.29465 0.30218 0.30370 0.30485 Eigenvalues --- 0.31744 0.33361 0.34402 0.34469 0.34536 Eigenvalues --- 0.34653 0.34707 0.34944 0.34982 0.35312 Eigenvalues --- 0.35361 0.35388 0.35424 0.35436 0.35460 Eigenvalues --- 0.35726 0.35947 0.35998 0.36559 0.37163 Eigenvalues --- 0.40369 0.41296 0.42093 0.42312 0.42360 Eigenvalues --- 0.43065 0.43759 0.45371 0.46215 0.46528 Eigenvalues --- 0.46665 0.46964 0.47062 0.47150 0.47427 Eigenvalues --- 0.47862 0.47966 0.49164 0.50050 0.52248 Eigenvalues --- 0.52885 0.54059 0.54365 0.55886 0.59423 Eigenvalues --- 0.64273 0.67645 1.26312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.17939969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48606829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.407404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981725 6.703364 2 9 0 -2.019126 10.795477 2.824706 3 9 0 2.458114 9.483331 0.049528 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084606 11.154929 5.098721 6 7 0 2.103597 10.869120 5.935399 7 7 0 2.711638 12.476452 4.463110 8 7 0 -0.528919 7.361613 6.475421 9 7 0 3.815432 4.270356 11.915543 10 6 0 3.051745 11.688500 5.515754 11 6 0 1.465370 12.105480 4.226609 12 6 0 -0.144992 10.402893 5.142850 13 6 0 -0.085086 9.167211 4.201970 14 6 0 -1.387787 8.320199 4.370313 15 6 0 -1.375309 7.097881 3.445199 16 6 0 -1.519083 7.872600 5.797875 17 6 0 -2.201534 7.295843 8.059983 18 6 0 -0.887850 7.036259 7.763464 19 6 0 3.017118 4.742019 11.213143 20 6 0 0.112478 6.452948 8.663844 21 6 0 -0.089547 6.420104 10.051926 22 6 0 0.857736 5.856866 10.892160 23 6 0 2.035653 5.320760 10.350528 24 6 0 2.253383 5.355752 8.965934 25 6 0 1.296603 5.918264 8.134722 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200301 9.326770 2.029631 28 6 0 1.345777 9.805292 0.735367 29 6 0 0.387847 10.604200 0.126934 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898596 10.448953 2.144233 32 1 0 4.022039 11.722469 5.992455 33 1 0 0.810980 12.491651 3.458172 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243421 8.954069 4.123285 36 1 0 -2.739599 7.103067 8.977560 37 1 0 -0.985836 6.854457 10.483510 38 1 0 0.697930 5.836718 11.965260 39 1 0 3.166174 4.940320 8.551262 40 1 0 1.456528 5.940784 7.062116 41 1 0 1.970602 8.710542 2.476551 42 1 0 0.536255 10.961495 -0.886371 43 1 0 -1.537081 11.549959 0.426747 44 1 0 -0.973301 11.057944 4.870498 45 1 0 -0.280342 10.077081 6.175393 46 1 0 -0.495809 6.482831 3.648752 47 1 0 -2.271326 6.491204 3.599227 48 1 0 -1.345523 7.410959 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890313 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412412 3.864389 5.493188 2.824620 0.000000 6 N 5.910258 5.165141 6.057192 3.048399 1.349096 7 N 7.602414 5.281115 5.338797 4.407892 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346034 9 N 9.345298 12.619928 13.031490 8.923525 10.065974 10 C 7.191938 5.809730 5.924086 3.986396 2.080445 11 C 6.560650 3.977833 5.030826 3.744491 1.345030 12 C 4.052731 3.006708 5.793418 2.422943 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199165 7.173287 2.923546 4.247552 17 C 1.715163 6.299907 9.521807 4.943126 5.870292 18 C 2.541923 6.308948 8.757194 4.029345 5.287237 19 C 8.184715 11.505389 12.141616 7.890483 9.068968 20 C 3.980243 7.582666 9.428239 4.687316 5.980281 21 C 4.700862 8.666018 10.766704 6.000063 6.952083 22 C 6.075454 9.886861 11.544485 6.878648 7.853972 23 C 6.760070 10.151441 11.118277 6.680706 7.907181 24 C 6.290420 9.249844 9.827570 5.533099 7.067661 25 C 4.973107 7.935839 8.912305 4.403717 6.056807 26 C 5.254104 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847049 3.620509 2.355493 4.945424 5.050489 30 C 6.924629 2.347068 3.613778 4.796095 4.634354 31 C 5.592079 1.355991 4.072803 3.683832 3.627739 32 H 7.984315 6.884012 6.540488 4.705184 3.122399 33 H 6.735178 3.359730 4.835483 4.234700 2.133798 34 H 4.082473 4.770199 5.746513 0.978423 3.226005 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211836 10.601493 6.004568 6.788780 37 H 4.427233 8.675056 11.297777 6.503503 7.195606 38 H 6.777359 10.748088 12.584940 7.897608 8.693805 39 H 7.115854 9.693484 9.665392 5.728353 7.407722 40 H 4.910986 7.321465 7.920178 3.569738 5.583956 41 H 6.562220 4.515097 2.593322 2.247237 3.692667 42 H 8.885880 4.508840 2.598926 5.990174 6.013271 43 H 7.365881 2.559652 4.513849 5.766150 5.371836 44 H 4.112567 2.312553 6.123379 3.364487 2.072793 45 H 3.470337 3.842729 6.736312 2.720303 2.045498 46 H 4.222266 4.647415 5.539231 2.601402 5.140878 47 H 3.518842 4.380668 6.627277 3.931908 5.938105 48 H 4.645735 3.477143 4.927388 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418638 6.380610 0.000000 9 N 9.068417 11.139889 7.617360 0.000000 10 C 1.321541 1.358161 5.697725 9.826972 0.000000 11 C 2.203607 1.321642 5.615925 11.226382 2.086229 12 C 2.429332 3.594722 3.342533 9.958029 3.465685 13 C 3.269802 4.340615 2.936963 9.934407 4.233514 14 C 4.597418 5.838522 2.467392 10.020240 5.689194 15 C 5.703167 6.831420 3.157242 10.328863 6.705206 16 C 4.703387 6.393438 1.304071 8.880262 5.960969 17 C 5.984673 7.994715 2.304952 7.760335 7.305168 18 C 5.194362 7.310564 1.376132 6.856445 6.497380 19 C 8.138210 10.270235 6.471681 1.163244 8.984155 20 C 5.559814 7.790019 2.454844 5.389723 6.779437 21 C 6.445884 8.704071 3.724362 4.831495 7.628930 22 C 7.158515 9.412149 4.867715 3.508887 8.229664 23 C 7.091000 9.290995 5.075289 2.592341 8.059504 24 C 6.293155 8.437404 4.238790 3.509740 7.255675 25 C 5.477156 7.648065 2.858158 4.832670 6.575344 26 C 3.964578 4.233876 4.395560 11.256472 4.548120 27 C 4.295324 4.257517 5.159176 11.407782 4.599855 28 C 5.361562 4.785054 6.514160 12.717353 5.413769 29 C 6.062363 5.263815 7.187358 13.814384 6.108309 30 C 5.833134 5.240326 6.663798 13.698329 6.068674 31 C 4.854136 4.745707 5.331746 12.485016 5.339366 32 H 2.100448 2.150474 6.321513 9.521536 1.081605 33 H 3.231117 2.150031 6.100525 12.171423 3.146382 34 H 3.231084 4.974771 1.877824 8.086145 4.341708 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847952 8.886479 3.348828 7.721685 8.157817 37 H 6.807894 9.029029 4.065803 5.637417 8.021760 38 H 7.978734 10.218774 5.828275 3.489238 9.021082 39 H 6.566771 8.585621 4.881136 3.491242 7.400361 40 H 5.096732 7.144585 2.510969 5.648939 6.162158 41 H 4.079310 4.321762 4.904913 10.593074 4.390200 42 H 7.000117 5.970288 8.263761 14.812608 6.916894 43 H 6.638021 5.933147 7.425974 14.616239 6.853795 44 H 3.261437 3.969497 4.054148 10.892014 4.124919 45 H 2.523506 4.200100 2.743278 9.134700 3.759601 46 H 5.587950 6.846487 2.960306 9.582362 6.570375 47 H 6.615421 7.835778 3.473627 10.542385 7.682450 48 H 6.030449 6.810521 4.158381 11.272826 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545382 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160554 4.732102 4.781802 3.914735 4.692341 18 C 6.613923 4.330551 4.227248 3.662228 4.346127 19 C 10.268404 8.882167 8.852262 8.889932 9.229543 20 C 7.312351 5.297712 5.226335 4.916486 5.464770 21 C 8.287073 6.321765 6.462864 6.129968 6.764717 22 C 9.156635 7.397729 7.523692 7.324266 7.872981 23 C 9.157512 7.596262 7.556288 7.515288 7.904201 24 C 8.284986 6.770658 6.533836 6.570069 6.832345 25 C 7.320073 5.580448 5.285004 5.210184 5.524693 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552210 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784423 4.698678 29 C 4.496913 5.048154 4.346782 5.135737 5.139443 30 C 4.208228 4.366492 3.844374 4.425791 4.667765 31 C 3.559312 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593406 7.550277 33 H 1.080671 2.848672 3.522509 4.802872 5.820032 34 H 4.350576 2.660071 1.921381 2.476194 3.053747 35 H 4.867976 2.746272 2.170260 1.093125 2.158437 36 H 8.079445 5.685582 5.840667 4.953335 5.698099 37 H 8.528216 6.466921 6.754105 6.299297 7.053281 38 H 9.988646 8.252621 8.483748 8.258397 8.858910 39 H 8.540192 7.240221 6.881399 7.045742 7.166032 40 H 6.785547 5.114574 4.578957 4.582308 4.737116 41 H 3.852735 3.801177 2.722401 3.875239 3.838499 42 H 5.321139 6.093246 5.431090 6.189597 6.110982 43 H 4.874655 5.049287 4.694473 5.099544 5.381284 44 H 2.731124 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751615 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712259 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204963 6.706512 27 C 4.869222 7.215420 6.517948 10.423899 7.311293 28 C 6.129577 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976824 8.524916 12.813363 9.496713 30 C 5.864424 8.200837 7.933888 12.644180 9.045525 31 C 4.513502 6.829044 6.574370 11.408201 7.713343 32 H 6.750065 7.912177 7.014559 8.774516 7.084407 33 H 5.677942 7.566261 7.154219 11.183175 8.003302 34 H 2.417685 4.136964 3.113551 7.022924 3.710321 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673415 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048371 9.604957 13.828768 10.569447 43 H 6.509402 8.763862 8.638425 13.543822 9.826003 44 H 3.362190 5.082791 4.954846 9.800178 6.064188 45 H 2.556704 3.870135 3.483911 8.044567 4.413733 46 H 2.756316 4.798900 4.170231 8.520041 5.051936 47 H 2.703364 4.533283 4.421759 9.433928 5.597708 48 H 3.435156 5.727178 5.397663 10.191035 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969128 9.001200 8.951523 7.851817 6.651569 27 C 8.629579 9.523760 9.272716 8.061654 6.992805 28 C 10.015884 10.908194 10.631947 9.400234 8.358341 29 C 10.781467 11.774891 11.625484 10.447696 9.322473 30 C 10.267534 11.364184 11.378696 10.293609 9.075453 31 C 8.911666 10.034849 10.111946 9.078065 7.825088 32 H 7.842163 8.271953 7.995024 7.246019 6.760629 33 H 9.008452 9.964272 10.021281 9.128911 8.081792 34 H 5.033256 5.923276 5.770246 4.663023 3.473503 35 H 6.797715 8.063963 8.383911 7.524651 6.151383 36 H 2.939979 4.261400 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085121 2.159416 3.412729 3.877897 39 H 3.878333 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955691 8.572885 7.310723 6.345548 42 H 11.860110 12.841121 12.662306 11.464764 10.363032 43 H 11.002492 12.152009 12.249440 11.209529 9.957843 44 H 7.009834 8.164822 8.485270 7.726518 6.497995 45 H 5.332672 6.430655 6.739301 6.041344 4.860194 46 H 6.416355 7.395327 7.257583 6.091042 4.863682 47 H 6.811940 7.961173 8.093211 7.110822 5.799060 48 H 7.819024 8.911514 8.890393 7.765933 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422689 6.202816 6.990151 7.062974 33 H 3.023753 3.494105 3.862150 3.852098 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271916 8.291043 9.587808 10.018604 9.198269 37 H 8.272819 9.075219 10.448452 11.099831 10.460962 38 H 9.976797 10.542749 11.928109 12.766009 12.310992 39 H 8.078127 8.101684 9.384563 10.524635 10.513309 40 H 5.842192 6.070952 7.414476 8.425336 8.267207 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027122 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685964 4.787275 5.492698 5.259215 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665282 3.207410 3.967531 4.284915 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375210 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428717 4.969358 4.922949 0.000000 35 H 2.821326 7.100269 4.720829 3.481762 0.000000 36 H 7.828065 8.716047 8.491589 5.176623 5.218849 37 H 9.081385 8.303368 9.184872 5.562237 6.814863 38 H 10.966958 9.020319 10.801456 6.945581 8.936777 39 H 9.376429 7.299147 9.407927 4.962584 8.061071 40 H 7.075010 6.415131 7.504598 2.705065 5.604126 41 H 3.371173 5.063761 4.074934 3.175280 4.530897 42 H 3.392059 7.749066 4.614316 6.934011 6.070669 43 H 2.137670 7.868334 3.948381 6.553170 4.571865 44 H 2.794453 5.162732 2.689579 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551381 3.053847 46 H 4.260979 7.304635 6.152230 2.619818 3.063715 47 H 4.434543 8.526436 6.747286 3.867971 2.518158 48 H 3.081186 7.766450 5.620254 3.720713 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324947 0.000000 38 H 4.727219 2.463015 0.000000 39 H 6.303757 4.963536 4.307103 0.000000 40 H 4.756817 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734813 9.995706 7.248867 5.381750 42 H 11.086741 12.184364 13.836687 11.499563 9.446317 43 H 9.712739 11.112610 13.068040 11.481101 9.189813 44 H 5.968988 7.012515 8.966039 8.252793 6.073926 45 H 4.769156 5.426132 7.242945 6.626427 4.572958 46 H 5.815108 6.862372 8.426552 6.310631 3.969444 47 H 5.433242 7.012688 8.901423 7.516269 5.117759 48 H 6.732370 8.112310 9.908608 8.019870 5.635957 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952278 4.506312 0.000000 45 H 4.540441 7.163626 6.065945 1.773425 0.000000 46 H 3.524192 6.456852 6.094370 4.759445 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843466 48 H 3.562545 5.190040 4.588580 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594605836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050631546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2927 2790. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2403 613. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000265 -0.000003088 -0.000001913 2 9 -0.000000485 -0.000001500 -0.000000889 3 9 0.000002233 0.000002840 0.000001357 4 8 0.000000693 0.000000783 0.000000430 5 7 -0.000002128 0.000000602 0.000001038 6 7 -0.000002329 0.000001501 0.000001382 7 7 -0.000002628 0.000002191 0.000002057 8 7 0.000000395 -0.000000901 -0.000000839 9 7 0.000000078 0.000001728 0.000001161 10 6 -0.000002802 0.000002390 0.000002122 11 6 -0.000002419 0.000001170 0.000001379 12 6 -0.000001365 -0.000000296 0.000000072 13 6 0.000000021 -0.000000121 -0.000000111 14 6 0.000000802 -0.000001207 -0.000001036 15 6 0.000002321 -0.000001101 -0.000001248 16 6 0.000000481 -0.000001723 -0.000001114 17 6 -0.000000443 -0.000002683 -0.000001649 18 6 -0.000000030 -0.000001464 -0.000000953 19 6 -0.000000232 0.000001362 0.000000555 20 6 -0.000000013 -0.000000797 -0.000000570 21 6 -0.000000757 -0.000001292 -0.000000511 22 6 -0.000000655 -0.000000654 -0.000000266 23 6 0.000000181 0.000000434 0.000000412 24 6 0.000000761 0.000000974 0.000000668 25 6 0.000000820 0.000000318 0.000000016 26 6 0.000000553 0.000000252 0.000000059 27 6 0.000001205 0.000001380 0.000000683 28 6 0.000001507 0.000001810 0.000000779 29 6 0.000001191 0.000001059 0.000000433 30 6 0.000000491 -0.000000058 -0.000000104 31 6 0.000000231 -0.000000411 -0.000000382 32 1 -0.000003058 0.000003060 0.000002664 33 1 -0.000002311 0.000000833 0.000000982 34 1 0.000000573 0.000000483 0.000000138 35 1 0.000000389 -0.000001971 -0.000001347 36 1 -0.000000776 -0.000003303 -0.000002000 37 1 -0.000001388 -0.000002127 -0.000001058 38 1 -0.000001363 -0.000000943 -0.000000344 39 1 0.000001328 0.000001884 0.000000880 40 1 0.000001332 0.000000677 0.000000130 41 1 0.000001520 0.000001967 0.000000954 42 1 0.000001457 0.000001387 0.000000579 43 1 0.000000224 -0.000000645 -0.000000462 44 1 -0.000001849 -0.000001017 -0.000000208 45 1 -0.000001725 -0.000000684 -0.000000081 46 1 0.000002775 -0.000000367 -0.000000851 47 1 0.000002794 -0.000001873 -0.000001841 48 1 0.000002666 -0.000000859 -0.000001151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000050 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= 1.36D-11 DEPred=-1.41D-11 R=-9.69D-01 Trust test=-9.69D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00278 0.00322 0.00430 0.00796 Eigenvalues --- 0.00867 0.00993 0.01488 0.01594 0.01653 Eigenvalues --- 0.01810 0.01905 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02243 0.02287 0.02299 0.02443 Eigenvalues --- 0.02488 0.02591 0.03181 0.03454 0.04602 Eigenvalues --- 0.04822 0.04863 0.05162 0.05528 0.05560 Eigenvalues --- 0.05641 0.06044 0.06441 0.06705 0.06956 Eigenvalues --- 0.07688 0.08461 0.08496 0.09430 0.12536 Eigenvalues --- 0.15138 0.15680 0.15781 0.15918 0.15991 Eigenvalues --- 0.15999 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16029 0.16056 0.16145 0.16927 0.18440 Eigenvalues --- 0.19392 0.20218 0.20784 0.22023 0.22139 Eigenvalues --- 0.22646 0.22982 0.23432 0.23670 0.23931 Eigenvalues --- 0.24416 0.24739 0.24925 0.24976 0.25037 Eigenvalues --- 0.25177 0.25527 0.25784 0.25851 0.27236 Eigenvalues --- 0.28178 0.29471 0.30216 0.30387 0.30505 Eigenvalues --- 0.31807 0.33364 0.34411 0.34471 0.34539 Eigenvalues --- 0.34657 0.34714 0.34944 0.34989 0.35314 Eigenvalues --- 0.35361 0.35389 0.35426 0.35438 0.35462 Eigenvalues --- 0.35729 0.35947 0.36008 0.36563 0.37168 Eigenvalues --- 0.40278 0.41281 0.42120 0.42301 0.42419 Eigenvalues --- 0.43066 0.43786 0.45370 0.46258 0.46559 Eigenvalues --- 0.46698 0.46975 0.47087 0.47154 0.47438 Eigenvalues --- 0.47865 0.47972 0.49226 0.50063 0.52298 Eigenvalues --- 0.52889 0.54054 0.54366 0.55916 0.59422 Eigenvalues --- 0.64386 0.67668 1.26319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-5.55477016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59868903D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00086 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000256 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.760526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995853 7.981718 6.703363 2 9 0 -2.019122 10.795496 2.824713 3 9 0 2.458087 9.483297 0.049508 4 8 0 1.048857 8.394399 4.501522 5 7 0 1.084621 11.154925 5.098721 6 7 0 2.103599 10.869118 5.935417 7 7 0 2.711679 12.476413 4.463105 8 7 0 -0.528919 7.361626 6.475426 9 7 0 3.815439 4.270377 11.915548 10 6 0 3.051762 11.688479 5.515769 11 6 0 1.465409 12.105454 4.226596 12 6 0 -0.144985 10.402902 5.142849 13 6 0 -0.085088 9.167219 4.201969 14 6 0 -1.387791 8.320212 4.370317 15 6 0 -1.375323 7.097895 3.445202 16 6 0 -1.519084 7.872609 5.797880 17 6 0 -2.201540 7.295832 8.059980 18 6 0 -0.887853 7.036260 7.763465 19 6 0 3.017124 4.742037 11.213147 20 6 0 0.112477 6.452952 8.663846 21 6 0 -0.089581 6.420040 10.051921 22 6 0 0.857705 5.856806 10.892155 23 6 0 2.035658 5.320772 10.350531 24 6 0 2.253421 5.355831 8.965945 25 6 0 1.296638 5.918337 8.134732 26 6 0 0.059694 9.645615 2.766265 27 6 0 1.200287 9.326758 2.029622 28 6 0 1.345758 9.805273 0.735354 29 6 0 0.387831 10.604186 0.126925 30 6 0 -0.755484 10.928778 0.851344 31 6 0 -0.898599 10.448960 2.144233 32 1 0 4.022050 11.722443 5.992482 33 1 0 0.811033 12.491620 3.458145 34 1 0 0.855568 7.946889 5.349864 35 1 0 -2.243423 8.954086 4.123294 36 1 0 -2.739610 7.103049 8.977553 37 1 0 -0.985899 6.854335 10.483503 38 1 0 0.697871 5.836606 11.965251 39 1 0 3.166239 4.940455 8.551278 40 1 0 1.456589 5.940907 7.062132 41 1 0 1.970585 8.710524 2.476539 42 1 0 0.536235 10.961475 -0.886384 43 1 0 -1.537087 11.549965 0.426747 44 1 0 -0.973288 11.057960 4.870498 45 1 0 -0.280337 10.077090 6.175391 46 1 0 -0.495822 6.482843 3.648748 47 1 0 -2.271339 6.491219 3.599237 48 1 0 -1.345545 7.410973 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890325 0.000000 3 F 8.733498 5.428538 0.000000 4 O 4.623645 4.241397 4.795003 0.000000 5 N 5.412429 3.864392 5.493205 2.824612 0.000000 6 N 5.910264 5.165145 6.057234 3.048404 1.349096 7 N 7.602432 5.281126 5.338810 4.407868 2.190356 8 N 2.553866 5.228755 7.397034 2.729889 4.346027 9 N 9.345300 12.619927 13.031495 8.923526 10.065957 10 C 7.191947 5.809739 5.924127 3.986388 2.080445 11 C 6.560673 3.977841 5.030823 3.744467 1.345030 12 C 4.052751 3.006705 5.793425 2.422941 1.442018 13 C 4.016832 2.878995 4.879609 1.404568 2.474543 14 C 2.853690 2.985717 5.900249 2.441305 3.831317 15 C 3.744713 3.804174 5.649417 2.945060 5.024435 16 C 1.735699 4.199170 7.173282 2.923547 4.247552 17 C 1.715163 6.299917 9.521806 4.943132 5.870307 18 C 2.541923 6.308954 8.757193 4.029350 5.287241 19 C 8.184716 11.505389 12.141619 7.890484 9.068953 20 C 3.980243 7.582670 9.428239 4.687320 5.980279 21 C 4.700861 8.666043 10.766728 6.000089 6.952128 22 C 6.075454 9.886881 11.544508 6.878671 7.854007 23 C 6.760072 10.151443 11.118280 6.680709 7.907169 24 C 6.290424 9.249827 9.827548 5.533077 7.067602 25 C 4.973111 7.935820 8.912281 4.403691 6.056745 26 C 5.254109 2.376366 3.627589 2.356927 2.961224 27 C 6.423440 3.626838 2.351045 2.646227 3.574206 28 C 7.602110 4.082693 1.345856 4.032709 4.574793 29 C 7.847051 3.620509 2.355493 4.945424 5.050504 30 C 6.924633 2.347068 3.613778 4.796095 4.634366 31 C 5.592086 1.355991 4.072802 3.683832 3.627747 32 H 7.984319 6.884022 6.540543 4.705180 3.122399 33 H 6.735209 3.359740 4.835452 4.234668 2.133798 34 H 4.082477 4.770199 5.746512 0.978423 3.225994 35 H 2.858043 2.264380 6.243396 3.360864 4.107436 36 H 2.451461 7.211845 10.601492 6.004575 6.788798 37 H 4.427230 8.675101 11.297820 6.503547 7.195694 38 H 6.777357 10.748120 12.584977 7.897642 8.693867 39 H 7.115859 9.693452 9.665350 5.728312 7.407625 40 H 4.910995 7.321429 7.920128 3.569677 5.583845 41 H 6.562219 4.515097 2.593322 2.247237 3.692678 42 H 8.885880 4.508840 2.598926 5.990174 6.013288 43 H 7.365887 2.559652 4.513849 5.766150 5.371848 44 H 4.112594 2.312551 6.123385 3.364487 2.072795 45 H 3.470356 3.842724 6.736319 2.720302 2.045497 46 H 4.222258 4.647414 5.539209 2.601404 5.140873 47 H 3.518822 4.380673 6.627260 3.931909 5.938104 48 H 4.645723 3.477143 4.927374 3.335233 5.216810 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418626 6.380593 0.000000 9 N 9.068393 11.139849 7.617362 0.000000 10 C 1.321541 1.358160 5.697708 9.826933 0.000000 11 C 2.203607 1.321642 5.615914 11.226355 2.086229 12 C 2.429331 3.594723 3.342534 9.958026 3.465684 13 C 3.269809 4.340607 2.936964 9.934408 4.233515 14 C 4.597418 5.838516 2.467393 10.020243 5.689192 15 C 5.703173 6.831411 3.157247 10.328873 6.705206 16 C 4.703383 6.393434 1.304071 8.880264 5.960963 17 C 5.984677 7.994727 2.304952 7.760336 7.305172 18 C 5.194356 7.310560 1.376133 6.856446 6.497372 19 C 8.138187 10.270197 6.471682 1.163244 8.984118 20 C 5.559803 7.790005 2.454844 5.389724 6.779419 21 C 6.445924 8.704114 3.724369 4.831494 7.628969 22 C 7.158545 9.412179 4.867721 3.508887 8.229692 23 C 7.090979 9.290963 5.075291 2.592340 8.059472 24 C 6.293081 8.437313 4.238787 3.509739 7.255583 25 C 5.477079 7.647977 2.858153 4.832670 6.575254 26 C 3.964597 4.233877 4.395560 11.256474 4.548136 27 C 4.295356 4.257520 5.159174 11.407785 4.599881 28 C 5.361599 4.785067 6.514158 12.717356 5.413805 29 C 6.062395 5.263836 7.187357 13.814387 6.108344 30 C 5.833157 5.240345 6.663798 13.698331 6.068701 31 C 4.854152 4.745718 5.331747 12.485017 5.339383 32 H 2.100447 2.150474 6.321494 9.521486 1.081604 33 H 3.231117 2.150031 6.100516 12.171399 3.146382 34 H 3.231080 4.974745 1.877825 8.086147 4.341692 35 H 5.084066 6.088949 3.317827 10.925482 6.120039 36 H 6.847958 8.886498 3.348829 7.721691 8.157825 37 H 6.807978 9.029123 4.065816 5.637414 8.021848 38 H 7.978793 10.218839 5.828283 3.489237 9.021144 39 H 6.566656 8.585479 4.881129 3.491243 7.400219 40 H 5.096604 7.144441 2.510958 5.648937 6.162013 41 H 4.079345 4.321757 4.904910 10.593077 4.390225 42 H 7.000152 5.970312 8.263759 14.812611 6.916933 43 H 6.638040 5.933170 7.425974 14.616240 6.853821 44 H 3.261433 3.969504 4.054152 10.892012 4.124919 45 H 2.523498 4.200100 2.743276 9.134698 3.759596 46 H 5.587956 6.846469 2.960315 9.582377 6.570370 47 H 6.615422 7.835770 3.473629 10.542393 7.682448 48 H 6.030462 6.810516 4.158387 11.272839 6.881272 11 12 13 14 15 11 C 0.000000 12 C 2.516261 0.000000 13 C 3.322330 1.554271 0.000000 14 C 4.742305 2.545382 1.562944 0.000000 15 C 5.809990 3.913926 2.553332 1.532989 0.000000 16 C 5.412310 2.952896 2.505851 1.501839 2.481117 17 C 7.160573 4.732120 4.781810 3.914735 4.692333 18 C 6.613925 4.330562 4.227253 3.662229 4.346127 19 C 10.268380 8.882165 8.852263 8.889934 9.229552 20 C 7.312345 5.297718 5.226339 4.916488 5.464773 21 C 8.287119 6.321808 6.462890 6.129978 6.764715 22 C 9.156669 7.397763 7.523714 7.324274 7.872981 23 C 9.157493 7.596263 7.556291 7.515291 7.904210 24 C 8.284913 6.770623 6.533816 6.570066 6.832362 25 C 7.320002 5.580409 5.284980 5.210180 5.524710 26 C 3.187383 2.502705 1.520221 2.534737 3.001851 27 C 3.552202 3.558093 2.529177 3.631823 3.688559 28 C 4.182574 4.691001 3.804190 4.784418 4.698665 29 C 4.496920 5.048159 4.346782 5.135733 5.139431 30 C 4.208238 4.366494 3.844374 4.425789 4.667758 31 C 3.559317 3.092208 2.557135 3.118706 3.626214 32 H 3.130730 4.452780 5.157877 6.593404 7.550280 33 H 1.080671 2.848673 3.522492 4.802867 5.820017 34 H 4.350552 2.660069 1.921380 2.476194 3.053752 35 H 4.867979 2.746271 2.170259 1.093125 2.158437 36 H 8.079469 5.685602 5.840675 4.953335 5.698089 37 H 8.528309 6.466997 6.754151 6.299314 7.053273 38 H 9.988711 8.252674 8.483781 8.258408 8.858906 39 H 8.540076 7.240160 6.881362 7.045734 7.166055 40 H 6.785424 5.114498 4.578907 4.582298 4.737143 41 H 3.852720 3.801183 2.722402 3.875233 3.838487 42 H 5.321148 6.093251 5.431090 6.189593 6.110969 43 H 4.874669 5.049289 4.694473 5.099543 5.381279 44 H 2.731134 1.090579 2.193338 2.813762 4.227910 45 H 3.310542 1.091154 2.181830 2.751611 4.186709 46 H 5.982817 4.209785 2.771395 2.166148 1.092356 47 H 6.773219 4.712259 3.507699 2.172657 1.092990 48 H 5.769076 4.233849 2.815375 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227434 1.371522 0.000000 19 C 7.726758 6.610506 5.693207 0.000000 20 C 3.590430 2.535701 1.466831 4.226481 0.000000 21 C 4.717024 3.032361 2.500799 3.716955 1.403091 22 C 5.971954 4.410327 3.771841 2.451293 2.424070 23 C 6.314642 5.205894 4.264121 1.429096 2.797385 24 C 5.531962 4.942778 3.759973 2.451511 2.424577 25 C 4.148295 3.760363 2.481852 3.717579 1.402858 26 C 3.850555 6.217562 5.716519 10.204964 6.706516 27 C 4.869219 7.215422 6.517950 10.423901 7.311294 28 C 6.129574 8.516500 7.877233 11.756444 8.695978 29 C 6.577048 8.976827 8.524917 12.813365 9.496715 30 C 5.864424 8.200842 7.933892 12.644181 9.045528 31 C 4.513504 6.829051 6.574375 11.408202 7.713346 32 H 6.750056 7.912175 7.014545 8.774468 7.084383 33 H 5.677945 7.566287 7.154226 11.183154 8.003301 34 H 2.417686 4.136969 3.113556 7.022926 3.710324 35 H 2.120965 4.271892 4.332029 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611523 2.942013 37 H 4.824545 2.747029 2.727878 4.584580 2.163028 38 H 6.862701 5.078096 4.648515 2.672578 3.409082 39 H 6.175029 5.882365 4.631274 2.673416 3.409659 40 H 3.766224 4.026591 2.681058 4.593853 2.152746 41 H 4.889908 7.112158 6.239023 9.652588 6.843388 42 H 7.644920 10.048372 9.604959 13.828770 10.569449 43 H 6.509403 8.763868 8.638429 13.543823 9.826006 44 H 3.362200 5.082815 4.954859 9.800177 6.064196 45 H 2.556706 3.870154 3.483921 8.044565 4.413739 46 H 2.756317 4.798895 4.170234 8.520055 5.051943 47 H 2.703360 4.533266 4.421753 9.433934 5.597706 48 H 3.435155 5.727171 5.397664 10.191047 6.503888 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793124 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969154 9.001222 8.951525 7.851797 6.651547 27 C 8.629604 9.523783 9.272719 8.061633 6.992781 28 C 10.015909 10.908217 10.631950 9.400213 8.358318 29 C 10.781492 11.774914 11.625486 10.447676 9.322451 30 C 10.267560 11.364206 11.378698 10.293590 9.075432 31 C 8.911692 10.034870 10.111949 9.078047 7.825068 32 H 7.842196 8.271975 7.994982 7.245914 6.760529 33 H 9.008501 9.964309 10.021265 9.128846 8.081728 34 H 5.033281 5.923296 5.770249 4.663004 3.473478 35 H 6.797724 8.063970 8.383912 7.524646 6.151376 36 H 2.939969 4.261395 5.278708 5.289921 4.290126 37 H 1.085477 2.135634 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177837 8.955714 8.572888 7.310701 6.345523 42 H 11.860135 12.841144 12.662309 11.464744 10.363010 43 H 11.002517 12.152030 12.249442 11.209510 9.957823 44 H 7.009878 8.164857 8.485272 7.726487 6.497962 45 H 5.332719 6.430692 6.739302 6.041308 4.860154 46 H 6.416355 7.395330 7.257596 6.091065 4.863706 47 H 6.811921 7.961159 8.093216 7.110845 5.799084 48 H 7.819025 8.911517 8.890404 7.765950 6.489655 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444984 2.789238 2.385569 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397609 1.386460 32 H 5.515611 5.422722 6.202861 6.990194 7.063006 33 H 3.023731 3.494073 3.862122 3.852082 3.419337 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761175 4.047405 5.008481 5.061353 4.101101 36 H 7.271922 8.291045 9.587810 10.018606 9.198274 37 H 8.272864 9.075263 10.448496 11.099876 10.461007 38 H 9.976831 10.542785 11.928146 12.766045 12.311027 39 H 8.078090 8.101643 9.384523 10.524596 10.513273 40 H 5.842145 6.070901 7.414427 8.425290 8.267165 41 H 2.147055 1.082977 2.149561 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165481 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973924 4.903735 4.955809 4.027124 45 H 3.453105 4.465720 5.684371 6.108046 5.412635 46 H 3.330241 3.685948 4.787256 5.492682 5.259205 47 H 4.009710 4.749333 5.680508 6.003718 5.435132 48 H 2.665279 3.207401 3.967519 4.284903 3.887960 31 32 33 34 35 31 C 0.000000 32 H 6.375231 0.000000 33 H 2.970129 4.162347 0.000000 34 H 4.428717 4.969344 4.922923 0.000000 35 H 2.821326 7.100269 4.720834 3.481761 0.000000 36 H 7.828072 8.716048 8.491621 5.176630 5.218848 37 H 9.081430 8.303451 9.184967 5.562277 6.814879 38 H 10.966992 9.020377 10.801522 6.945610 8.936788 39 H 9.376394 7.298986 9.407820 4.962549 8.061061 40 H 7.074969 6.414975 7.504486 2.705005 5.604115 41 H 3.371173 5.063795 4.074898 3.175279 4.530893 42 H 3.392059 7.749114 4.614302 6.934010 6.070666 43 H 2.137670 7.868364 3.948386 6.553170 4.571866 44 H 2.794455 5.162731 2.689596 3.640504 2.568627 45 H 4.095213 4.609900 3.795322 2.551379 3.053841 46 H 4.260972 7.304633 6.152203 2.619825 3.063714 47 H 4.434542 8.526434 6.747276 3.867973 2.518159 48 H 3.081182 7.766461 5.620236 3.720722 2.482529 36 37 38 39 40 36 H 0.000000 37 H 2.324918 0.000000 38 H 4.727207 2.463012 0.000000 39 H 6.303774 4.963535 4.307103 0.000000 40 H 4.756837 4.301846 4.962571 2.478177 0.000000 41 H 8.187374 8.734856 9.995742 7.248825 5.381694 42 H 11.086743 12.184409 13.836724 11.499524 9.446272 43 H 9.712744 11.112654 13.068074 11.481066 9.189774 44 H 5.969013 7.012592 8.966093 8.252738 6.073862 45 H 4.769178 5.426214 7.243002 6.626367 4.572881 46 H 5.815102 6.862366 8.426550 6.310662 3.969482 47 H 5.433222 7.012655 8.901400 7.516305 5.117805 48 H 6.732360 8.112307 9.908608 8.019891 5.635980 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523747 0.000000 44 H 4.461825 5.952282 4.506313 0.000000 45 H 4.540447 7.163630 6.065945 1.773424 0.000000 46 H 3.524174 6.456835 6.094362 4.759448 4.398747 47 H 4.917285 6.927226 6.016205 4.914892 4.843463 48 H 3.562537 5.190027 4.588573 4.421629 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328332 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9591961360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9047987348 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2839 2433. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1611 1394. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003136 -0.000002031 2 9 -0.000000366 -0.000001547 -0.000000962 3 9 0.000002277 0.000002863 0.000001296 4 8 0.000000606 0.000000818 0.000000094 5 7 -0.000002014 0.000001103 0.000000637 6 7 -0.000002116 0.000001510 0.000001684 7 7 -0.000003146 0.000002560 0.000002269 8 7 0.000000311 -0.000000885 -0.000000572 9 7 -0.000000071 0.000001839 0.000001030 10 6 -0.000002599 0.000001866 0.000002001 11 6 -0.000002360 0.000000999 0.000001295 12 6 -0.000001630 -0.000000758 0.000000025 13 6 0.000000356 0.000000091 -0.000000201 14 6 0.000000734 -0.000001516 -0.000000855 15 6 0.000002459 -0.000000916 -0.000001075 16 6 0.000000431 -0.000001582 -0.000001251 17 6 -0.000000474 -0.000002593 -0.000001740 18 6 0.000000110 -0.000001576 -0.000000959 19 6 0.000000436 0.000000932 0.000001101 20 6 0.000000014 -0.000000844 -0.000000367 21 6 -0.000000803 -0.000001139 -0.000000914 22 6 -0.000000648 -0.000000606 -0.000000247 23 6 -0.000000309 0.000000695 0.000000322 24 6 0.000000732 0.000000991 0.000000257 25 6 0.000000644 0.000000283 0.000000089 26 6 0.000000498 0.000000278 0.000000143 27 6 0.000001373 0.000001431 0.000000513 28 6 0.000001355 0.000001742 0.000001121 29 6 0.000001292 0.000001090 0.000000318 30 6 0.000000613 -0.000000065 -0.000000246 31 6 -0.000000032 -0.000000397 -0.000000070 32 1 -0.000003018 0.000003115 0.000002656 33 1 -0.000002259 0.000000759 0.000001081 34 1 0.000000492 0.000000374 0.000000403 35 1 0.000000332 -0.000001905 -0.000001370 36 1 -0.000000658 -0.000003352 -0.000001960 37 1 -0.000001378 -0.000002047 -0.000001054 38 1 -0.000001307 -0.000000917 -0.000000275 39 1 0.000001358 0.000001784 0.000000915 40 1 0.000001295 0.000000640 0.000000110 41 1 0.000001481 0.000001993 0.000000926 42 1 0.000001426 0.000001393 0.000000609 43 1 0.000000192 -0.000000638 -0.000000486 44 1 -0.000001853 -0.000000941 -0.000000386 45 1 -0.000001728 -0.000000604 0.000000060 46 1 0.000002722 -0.000000373 -0.000000874 47 1 0.000002741 -0.000001946 -0.000001878 48 1 0.000002668 -0.000000870 -0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003352 RMS 0.000001393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000087 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= -5.46D-12 DEPred=-2.76D-11 R= 1.98D-01 Trust test= 1.98D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00245 0.00315 0.00343 0.00464 0.00754 Eigenvalues --- 0.00872 0.00995 0.01483 0.01597 0.01653 Eigenvalues --- 0.01810 0.01905 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02179 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02243 0.02287 0.02303 0.02440 Eigenvalues --- 0.02489 0.02600 0.03184 0.03455 0.04602 Eigenvalues --- 0.04826 0.04877 0.05164 0.05524 0.05553 Eigenvalues --- 0.05641 0.06046 0.06478 0.06695 0.06963 Eigenvalues --- 0.07565 0.08466 0.08487 0.09428 0.12512 Eigenvalues --- 0.15024 0.15657 0.15750 0.15910 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16017 Eigenvalues --- 0.16027 0.16056 0.16138 0.16876 0.18439 Eigenvalues --- 0.19372 0.20190 0.20895 0.22015 0.22127 Eigenvalues --- 0.22675 0.22981 0.23427 0.23676 0.23921 Eigenvalues --- 0.24409 0.24737 0.24924 0.24973 0.25033 Eigenvalues --- 0.25176 0.25516 0.25774 0.25847 0.27185 Eigenvalues --- 0.28198 0.29467 0.30222 0.30372 0.30485 Eigenvalues --- 0.31748 0.33361 0.34401 0.34468 0.34535 Eigenvalues --- 0.34654 0.34707 0.34946 0.34978 0.35313 Eigenvalues --- 0.35361 0.35388 0.35424 0.35436 0.35462 Eigenvalues --- 0.35726 0.35948 0.36004 0.36559 0.37164 Eigenvalues --- 0.40322 0.41273 0.42061 0.42314 0.42390 Eigenvalues --- 0.43048 0.43775 0.45371 0.46209 0.46523 Eigenvalues --- 0.46672 0.46965 0.47062 0.47151 0.47432 Eigenvalues --- 0.47866 0.47959 0.49172 0.50061 0.52207 Eigenvalues --- 0.52889 0.54072 0.54375 0.55877 0.59421 Eigenvalues --- 0.64253 0.67642 1.26305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.36417522D-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= 2.44834295D-03 Quartic linear search produced a step of -0.39780. Iteration 1 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 -0.00000 0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 0.00000 3.24119 R3 2.56245 -0.00000 -0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 -0.00000 0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 -0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 -0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 -0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 -0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 -0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 -0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 -0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 -0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 -0.00000 0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 -0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 -0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 -0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 -0.00000 0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 -0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 0.00000 0.00000 -0.00000 0.00000 2.11132 A5 2.25208 -0.00000 -0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 -0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 -0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 -0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 -0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 -0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 -0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 -0.00000 0.00000 2.21173 A15 1.94252 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 -0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 -0.00000 0.00000 1.86549 A18 1.93438 -0.00000 -0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91712 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 -0.00000 -0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91084 -0.00000 -0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 -0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 -0.00000 0.00000 0.00000 1.93941 A28 1.91428 -0.00000 -0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 -0.00000 0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 -0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 -0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 -0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 0.00000 2.15499 A41 2.14631 0.00000 -0.00000 0.00000 -0.00000 2.14631 A42 1.92652 0.00000 -0.00000 0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 -0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 -0.00000 0.00000 1.99044 A46 2.08367 0.00000 -0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 -0.00000 0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 -0.00000 0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 -0.00000 0.00000 -0.00000 2.08942 A50 2.07802 0.00000 0.00000 -0.00000 0.00000 2.07802 A51 2.10703 -0.00000 -0.00000 0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 -0.00000 0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 -0.00000 0.00000 2.07827 A54 2.08879 0.00000 -0.00000 0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 -0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 -0.00000 0.00000 -0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 0.00000 2.09683 A60 2.08858 -0.00000 -0.00000 0.00000 -0.00000 2.08858 A61 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 0.00000 -0.00000 0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 -0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 -0.00000 0.00000 2.09376 A66 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 -0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 0.00000 -0.00000 0.00000 2.07087 A73 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 -0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 -0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 -0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 -0.00000 0.00000 0.00000 2.05423 A83 2.14546 -0.00000 -0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 -0.00000 -0.00000 -0.00000 3.14240 D1 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 -0.00000 -0.00000 -0.00000 0.00757 D4 -3.10946 -0.00000 0.00000 -0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 0.00000 -0.83545 D7 -2.94219 -0.00000 -0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 -0.00000 -0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 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0.00000 -0.00000 0.00000 0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 -0.00000 0.00000 0.00000 0.00033 D121 3.13095 -0.00000 -0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 -0.00000 -0.00000 -0.00000 -0.00971 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=-2.560574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981723 6.703364 2 9 0 -2.019125 10.795487 2.824709 3 9 0 2.458099 9.483313 0.049516 4 8 0 1.048856 8.394395 4.501521 5 7 0 1.084614 11.154925 5.098723 6 7 0 2.103595 10.869115 5.935414 7 7 0 2.711666 12.476424 4.463111 8 7 0 -0.528920 7.361620 6.475423 9 7 0 3.815439 4.270371 11.915545 10 6 0 3.051755 11.688482 5.515768 11 6 0 1.465396 12.105460 4.226603 12 6 0 -0.144989 10.402898 5.142848 13 6 0 -0.085088 9.167215 4.201968 14 6 0 -1.387790 8.320206 4.370315 15 6 0 -1.375320 7.097889 3.445200 16 6 0 -1.519084 7.872605 5.797877 17 6 0 -2.201536 7.295840 8.059982 18 6 0 -0.887851 7.036261 7.763464 19 6 0 3.017124 4.742032 11.213145 20 6 0 0.112478 6.452952 8.663845 21 6 0 -0.089568 6.420064 10.051923 22 6 0 0.857717 5.856829 10.892156 23 6 0 2.035657 5.320769 10.350529 24 6 0 2.253408 5.355804 8.965940 25 6 0 1.296626 5.918312 8.134728 26 6 0 0.059695 9.645614 2.766265 27 6 0 1.200292 9.326763 2.029625 28 6 0 1.345766 9.805282 0.735359 29 6 0 0.387838 10.604193 0.126928 30 6 0 -0.755481 10.928778 0.851344 31 6 0 -0.898599 10.448957 2.144232 32 1 0 4.022044 11.722447 5.992479 33 1 0 0.811017 12.491629 3.458156 34 1 0 0.855567 7.946884 5.349863 35 1 0 -2.243423 8.954079 4.123291 36 1 0 -2.739603 7.103063 8.977558 37 1 0 -0.985875 6.854379 10.483506 38 1 0 0.697894 5.836648 11.965253 39 1 0 3.166216 4.940408 8.551271 40 1 0 1.456567 5.940864 7.062125 41 1 0 1.970592 8.710531 2.476544 42 1 0 0.536245 10.961485 -0.886379 43 1 0 -1.537084 11.549963 0.426746 44 1 0 -0.973293 11.057953 4.870495 45 1 0 -0.280343 10.077086 6.175390 46 1 0 -0.495819 6.482838 3.648747 47 1 0 -2.271336 6.491212 3.599234 48 1 0 -1.345541 7.410967 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890320 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412418 3.864393 5.493198 2.824615 0.000000 6 N 5.910256 5.165146 6.057220 3.048403 1.349096 7 N 7.602421 5.281126 5.338804 4.407875 2.190356 8 N 2.553866 5.228754 7.397036 2.729889 4.346028 9 N 9.345299 12.619927 13.031491 8.923525 10.065959 10 C 7.191938 5.809739 5.924112 3.986390 2.080445 11 C 6.560661 3.977842 5.030821 3.744474 1.345030 12 C 4.052740 3.006706 5.793421 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900253 2.441304 3.831317 15 C 3.744718 3.804172 5.649426 2.945059 5.024436 16 C 1.735699 4.199168 7.173285 2.923546 4.247550 17 C 1.715163 6.299912 9.521807 4.943129 5.870296 18 C 2.541923 6.308952 8.757194 4.029347 5.287235 19 C 8.184716 11.505389 12.141616 7.890483 9.068955 20 C 3.980243 7.582668 9.428239 4.687318 5.980275 21 C 4.700862 8.666034 10.766719 6.000079 6.952108 22 C 6.075454 9.886874 11.544498 6.878662 7.853991 23 C 6.760071 10.151442 11.118277 6.680707 7.907169 24 C 6.290423 9.249833 9.827555 5.533084 7.067619 25 C 4.973110 7.935826 8.912289 4.403699 6.056763 26 C 5.254107 2.376366 3.627589 2.356926 2.961222 27 C 6.423440 3.626838 2.351045 2.646226 3.574202 28 C 7.602110 4.082693 1.345856 4.032708 4.574787 29 C 7.847050 3.620509 2.355493 4.945423 5.050499 30 C 6.924632 2.347068 3.613778 4.796094 4.634363 31 C 5.592083 1.355991 4.072803 3.683832 3.627746 32 H 7.984311 6.884021 6.540524 4.705181 3.122399 33 H 6.735196 3.359740 4.835459 4.234678 2.133798 34 H 4.082474 4.770199 5.746512 0.978423 3.225997 35 H 2.858041 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211840 10.601492 6.004571 6.788784 37 H 4.427231 8.675085 11.297804 6.503531 7.195659 38 H 6.777357 10.748109 12.584962 7.897629 8.693841 39 H 7.115857 9.693463 9.665363 5.728326 7.407656 40 H 4.910991 7.321441 7.920145 3.569697 5.583881 41 H 6.562219 4.515097 2.593321 2.247237 3.692674 42 H 8.885880 4.508840 2.598926 5.990174 6.013283 43 H 7.365885 2.559652 4.513849 5.766150 5.371845 44 H 4.112583 2.312551 6.123379 3.364487 2.072794 45 H 3.470343 3.842725 6.736317 2.720304 2.045497 46 H 4.222263 4.647413 5.539219 2.601403 5.140875 47 H 3.518831 4.380671 6.627271 3.931909 5.938104 48 H 4.645728 3.477141 4.927385 3.335232 5.216810 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418627 6.380596 0.000000 9 N 9.068395 11.139855 7.617361 0.000000 10 C 1.321541 1.358160 5.697710 9.826938 0.000000 11 C 2.203607 1.321642 5.615916 11.226359 2.086229 12 C 2.429331 3.594723 3.342533 9.958026 3.465685 13 C 3.269807 4.340610 2.936964 9.934407 4.233515 14 C 4.597417 5.838518 2.467393 10.020242 5.689192 15 C 5.703172 6.831415 3.157245 10.328870 6.705206 16 C 4.703381 6.393433 1.304070 8.880263 5.960962 17 C 5.984667 7.994716 2.304951 7.760336 7.305162 18 C 5.194352 7.310556 1.376132 6.856446 6.497368 19 C 8.138189 10.270203 6.471682 1.163244 8.984123 20 C 5.559800 7.790003 2.454844 5.389724 6.779418 21 C 6.445903 8.704092 3.724367 4.831495 7.628947 22 C 7.158528 9.412161 4.867719 3.508887 8.229673 23 C 7.090980 9.290967 5.075291 2.592341 8.059475 24 C 6.293102 8.437339 4.238787 3.509740 7.255608 25 C 5.477100 7.648002 2.858154 4.832670 6.575278 26 C 3.964592 4.233878 4.395560 11.256472 4.548132 27 C 4.295346 4.257519 5.159175 11.407782 4.599872 28 C 5.361588 4.785062 6.514159 12.717353 5.413793 29 C 6.062385 5.263830 7.187358 13.814385 6.108333 30 C 5.833150 5.240341 6.663799 13.698329 6.068694 31 C 4.854149 4.745717 5.331747 12.485016 5.339379 32 H 2.100447 2.150474 6.321497 9.521493 1.081604 33 H 3.231117 2.150031 6.100518 12.171403 3.146382 34 H 3.231080 4.974752 1.877824 8.086146 4.341695 35 H 5.084065 6.088949 3.317827 10.925481 6.120038 36 H 6.847946 8.886483 3.348829 7.721689 8.157812 37 H 6.807941 9.029083 4.065812 5.637415 8.021809 38 H 7.978765 10.218808 5.828280 3.489238 9.021113 39 H 6.566692 8.585523 4.881131 3.491243 7.400262 40 H 5.096644 7.144487 2.510961 5.648938 6.162058 41 H 4.079333 4.321758 4.904911 10.593074 4.390215 42 H 7.000141 5.970305 8.263760 14.812608 6.916921 43 H 6.638036 5.933165 7.425975 14.616239 6.853815 44 H 3.261434 3.969501 4.054151 10.892013 4.124919 45 H 2.523501 4.200100 2.743276 9.134699 3.759598 46 H 5.587954 6.846475 2.960313 9.582374 6.570371 47 H 6.615421 7.835774 3.473628 10.542390 7.682448 48 H 6.030460 6.810520 4.158385 11.272836 6.881272 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322333 1.554270 0.000000 14 C 4.742307 2.545381 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412309 2.952893 2.505850 1.501838 2.481118 17 C 7.160561 4.732110 4.781806 3.914735 4.692338 18 C 6.613920 4.330556 4.227250 3.662228 4.346128 19 C 10.268383 8.882165 8.852263 8.889933 9.229549 20 C 7.312343 5.297714 5.226337 4.916487 5.464773 21 C 8.287098 6.321791 6.462881 6.129974 6.764716 22 C 9.156651 7.397750 7.523706 7.324271 7.872982 23 C 9.157494 7.596262 7.556289 7.515290 7.904207 24 C 8.284934 6.770634 6.533823 6.570066 6.832356 25 C 7.320022 5.580421 5.284988 5.210181 5.524705 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552203 3.558090 2.529177 3.631826 3.688565 28 C 4.182573 4.690998 3.804189 4.784421 4.698673 29 C 4.496917 5.048156 4.346782 5.135736 5.139438 30 C 4.208236 4.366493 3.844374 4.425790 4.667762 31 C 3.559318 3.092208 2.557135 3.118707 3.626215 32 H 3.130729 4.452780 5.157876 6.593404 7.550279 33 H 1.080671 2.848672 3.522498 4.802869 5.820023 34 H 4.350558 2.660069 1.921380 2.476194 3.053751 35 H 4.867979 2.746270 2.170259 1.093125 2.158437 36 H 8.079454 5.685590 5.840670 4.953335 5.698094 37 H 8.528271 6.466969 6.754135 6.299308 7.053276 38 H 9.988683 8.252654 8.483769 8.258404 8.858908 39 H 8.540112 7.240181 6.881374 7.045737 7.166047 40 H 6.785463 5.114523 4.578923 4.582301 4.737134 41 H 3.852723 3.801180 2.722402 3.875236 3.838494 42 H 5.321145 6.093248 5.431090 6.189596 6.110976 43 H 4.874667 5.049288 4.694473 5.099544 5.381282 44 H 2.731130 1.090579 2.193337 2.813760 4.227908 45 H 3.310541 1.091154 2.181831 2.751611 4.186709 46 H 5.982823 4.209785 2.771395 2.166148 1.092356 47 H 6.773222 4.712258 3.507700 2.172657 1.092990 48 H 5.769081 4.233848 2.815375 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717022 3.032362 2.500799 3.716956 1.403091 22 C 5.971952 4.410328 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942776 3.759972 2.451511 2.424577 25 C 4.148295 3.760361 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204963 6.706514 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976826 8.524917 12.813363 9.496714 30 C 5.864424 8.200840 7.933891 12.644180 9.045526 31 C 4.513503 6.829047 6.574373 11.408201 7.713345 32 H 6.750056 7.912166 7.014542 8.774475 7.084383 33 H 5.677944 7.566274 7.154221 11.183157 8.003298 34 H 2.417685 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824542 2.747032 2.727877 4.584581 2.163028 38 H 6.862699 5.078098 4.648515 2.672579 3.409082 39 H 6.175030 5.882363 4.631274 2.673416 3.409659 40 H 3.766225 4.026587 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048372 9.604958 13.828768 10.569448 43 H 6.509403 8.763866 8.638428 13.543822 9.826005 44 H 3.362197 5.082805 4.954855 9.800178 6.064194 45 H 2.556703 3.870142 3.483915 8.044566 4.413736 46 H 2.756318 4.798900 4.170236 8.520051 5.051943 47 H 2.703362 4.533274 4.421756 9.433932 5.597707 48 H 3.435156 5.727175 5.397664 10.191044 6.503888 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969144 9.001213 8.951524 7.851803 6.651554 27 C 8.629595 9.523773 9.272717 8.061639 6.992789 28 C 10.015899 10.908208 10.631947 9.400219 8.358325 29 C 10.781483 11.774905 11.625485 10.447682 9.322458 30 C 10.267550 11.364197 11.378697 10.293596 9.075439 31 C 8.911682 10.034862 10.111947 9.078053 7.825074 32 H 7.842175 8.271957 7.994987 7.245943 6.760556 33 H 9.008480 9.964292 10.021267 9.128864 8.081747 34 H 5.033272 5.923288 5.770247 4.663010 3.473486 35 H 6.797720 8.063967 8.383911 7.524648 6.151378 36 H 2.939972 4.261396 5.278706 5.289916 4.290122 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177828 8.955704 8.572886 7.310707 6.345531 42 H 11.860126 12.841135 12.662307 11.464750 10.363018 43 H 11.002508 12.152022 12.249441 11.209516 9.957830 44 H 7.009864 8.164845 8.485272 7.726498 6.497974 45 H 5.332702 6.430679 6.739302 6.041321 4.860168 46 H 6.416357 7.395331 7.257593 6.091058 4.863699 47 H 6.811928 7.961164 8.093214 7.110837 5.799075 48 H 7.819026 8.911517 8.890401 7.765945 6.489650 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515606 5.422712 6.202846 6.990181 7.062997 33 H 3.023739 3.494082 3.862129 3.852086 3.419340 34 H 3.192816 3.612047 4.998759 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061356 4.101103 36 H 7.271919 8.291043 9.587809 10.018605 9.198271 37 H 8.272848 9.075247 10.448480 11.099860 10.460991 38 H 9.976819 10.542771 11.928132 12.766032 12.311014 39 H 8.078102 8.101656 9.384536 10.524609 10.513285 40 H 5.842161 6.070918 7.414444 8.425306 8.267179 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973919 4.903730 4.955804 4.027121 45 H 3.453105 4.465718 5.684369 6.108044 5.412634 46 H 3.330244 3.685955 4.787264 5.492689 5.259209 47 H 4.009712 4.749339 5.680516 6.003726 5.435136 48 H 2.665282 3.207409 3.967528 4.284911 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375226 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969347 4.922930 0.000000 35 H 2.821327 7.100268 4.720833 3.481761 0.000000 36 H 7.828068 8.716036 8.491605 5.176626 5.218847 37 H 9.081414 8.303413 9.184930 5.562262 6.814873 38 H 10.966980 9.020346 10.801494 6.945599 8.936784 39 H 9.376405 7.299035 9.407854 4.962561 8.061064 40 H 7.074983 6.415023 7.504522 2.705025 5.604118 41 H 3.371173 5.063783 4.074908 3.175280 4.530895 42 H 3.392059 7.749100 4.614305 6.934010 6.070669 43 H 2.137670 7.868357 3.948387 6.553170 4.571867 44 H 2.794452 5.162732 2.689589 3.640505 2.568624 45 H 4.095212 4.609903 3.795319 2.551381 3.053840 46 H 4.260974 7.304634 6.152212 2.619823 3.063715 47 H 4.434544 8.526434 6.747281 3.867972 2.518160 48 H 3.081184 7.766460 5.620244 3.720720 2.482529 36 37 38 39 40 36 H 0.000000 37 H 2.324926 0.000000 38 H 4.727210 2.463013 0.000000 39 H 6.303769 4.963535 4.307103 0.000000 40 H 4.756830 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734840 9.995728 7.248839 5.381713 42 H 11.086742 12.184393 13.836710 11.499537 9.446287 43 H 9.712742 11.112639 13.068062 11.481078 9.189787 44 H 5.969002 7.012566 8.966075 8.252758 6.073884 45 H 4.769163 5.426184 7.242981 6.626389 4.572908 46 H 5.815107 6.862370 8.426553 6.310652 3.969470 47 H 5.433232 7.012667 8.901408 7.516292 5.117789 48 H 6.732365 8.112309 9.908609 8.019885 5.635973 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952277 4.506310 0.000000 45 H 4.540446 7.163628 6.065944 1.773424 0.000000 46 H 3.524182 6.456842 6.094364 4.759447 4.398747 47 H 4.917292 6.927234 6.016208 4.914890 4.843462 48 H 3.562544 5.190036 4.588577 4.421627 4.744384 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595007233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051033102 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000016 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2502 512. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000254 -0.000003071 -0.000001948 2 9 -0.000000454 -0.000001513 -0.000000904 3 9 0.000002227 0.000002850 0.000001350 4 8 0.000000613 0.000000810 0.000000345 5 7 -0.000001966 0.000000631 0.000000956 6 7 -0.000002344 0.000001457 0.000001337 7 7 -0.000002731 0.000002302 0.000002060 8 7 0.000000422 -0.000000904 -0.000000637 9 7 -0.000000015 0.000001788 0.000001083 10 6 -0.000002772 0.000002263 0.000002166 11 6 -0.000002511 0.000001180 0.000001402 12 6 -0.000001433 -0.000000322 0.000000124 13 6 0.000000211 -0.000000084 -0.000000094 14 6 0.000000749 -0.000001283 -0.000001019 15 6 0.000002366 -0.000001043 -0.000001216 16 6 0.000000419 -0.000001679 -0.000001128 17 6 -0.000000450 -0.000002731 -0.000001666 18 6 0.000000034 -0.000001443 -0.000001068 19 6 0.000000263 0.000001063 0.000000966 20 6 -0.000000027 -0.000000828 -0.000000490 21 6 -0.000000762 -0.000001165 -0.000000672 22 6 -0.000000846 -0.000000567 -0.000000177 23 6 -0.000000083 0.000000580 0.000000285 24 6 0.000000775 0.000001003 0.000000320 25 6 0.000000698 0.000000255 0.000000008 26 6 0.000000512 0.000000267 0.000000059 27 6 0.000001240 0.000001413 0.000000654 28 6 0.000001528 0.000001773 0.000000833 29 6 0.000001178 0.000001083 0.000000413 30 6 0.000000518 -0.000000055 -0.000000128 31 6 0.000000190 -0.000000437 -0.000000324 32 1 -0.000003028 0.000003076 0.000002668 33 1 -0.000002289 0.000000801 0.000000995 34 1 0.000000551 0.000000453 0.000000194 35 1 0.000000359 -0.000001980 -0.000001368 36 1 -0.000000740 -0.000003335 -0.000001993 37 1 -0.000001362 -0.000002106 -0.000001055 38 1 -0.000001324 -0.000000950 -0.000000282 39 1 0.000001380 0.000001830 0.000000908 40 1 0.000001331 0.000000673 0.000000154 41 1 0.000001508 0.000001971 0.000000951 42 1 0.000001454 0.000001388 0.000000578 43 1 0.000000216 -0.000000644 -0.000000466 44 1 -0.000001850 -0.000001038 -0.000000258 45 1 -0.000001729 -0.000000617 -0.000000054 46 1 0.000002768 -0.000000374 -0.000000844 47 1 0.000002783 -0.000001882 -0.000001859 48 1 0.000002676 -0.000000861 -0.000001157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000001388 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 0.000000029 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= 6.82D-12 DEPred=-2.56D-11 R=-2.66D-01 Trust test=-2.66D-01 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00258 0.00290 0.00320 0.00435 0.00781 Eigenvalues --- 0.00868 0.00992 0.01488 0.01592 0.01653 Eigenvalues --- 0.01810 0.01905 0.02045 0.02064 0.02125 Eigenvalues --- 0.02139 0.02155 0.02171 0.02178 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02243 0.02287 0.02301 0.02442 Eigenvalues --- 0.02489 0.02597 0.03182 0.03458 0.04602 Eigenvalues --- 0.04823 0.04864 0.05163 0.05528 0.05554 Eigenvalues --- 0.05641 0.06046 0.06457 0.06697 0.06977 Eigenvalues --- 0.07668 0.08461 0.08490 0.09433 0.12533 Eigenvalues --- 0.15091 0.15705 0.15788 0.15918 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16017 Eigenvalues --- 0.16031 0.16057 0.16146 0.16927 0.18440 Eigenvalues --- 0.19383 0.20207 0.20810 0.22023 0.22162 Eigenvalues --- 0.22661 0.22982 0.23429 0.23674 0.23935 Eigenvalues --- 0.24427 0.24740 0.24923 0.24976 0.25041 Eigenvalues --- 0.25178 0.25515 0.25777 0.25851 0.27272 Eigenvalues --- 0.28223 0.29467 0.30222 0.30379 0.30501 Eigenvalues --- 0.31794 0.33367 0.34411 0.34468 0.34540 Eigenvalues --- 0.34656 0.34710 0.34945 0.34983 0.35313 Eigenvalues --- 0.35362 0.35389 0.35420 0.35437 0.35463 Eigenvalues --- 0.35728 0.35948 0.36007 0.36564 0.37167 Eigenvalues --- 0.40451 0.41304 0.42089 0.42313 0.42394 Eigenvalues --- 0.43101 0.43771 0.45374 0.46236 0.46567 Eigenvalues --- 0.46671 0.46965 0.47056 0.47163 0.47434 Eigenvalues --- 0.47864 0.47966 0.49208 0.50104 0.52314 Eigenvalues --- 0.52896 0.54060 0.54381 0.55906 0.59435 Eigenvalues --- 0.64328 0.67667 1.26371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-7.95836701D-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= 2.57910335D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.555789D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995852 7.981717 6.703363 2 9 0 -2.019124 10.795487 2.824709 3 9 0 2.458101 9.483315 0.049519 4 8 0 1.048856 8.394395 4.501522 5 7 0 1.084614 11.154926 5.098722 6 7 0 2.103599 10.869115 5.935408 7 7 0 2.711661 12.476429 4.463108 8 7 0 -0.528920 7.361621 6.475424 9 7 0 3.815438 4.270372 11.915546 10 6 0 3.051756 11.688484 5.515760 11 6 0 1.465391 12.105465 4.226604 12 6 0 -0.144989 10.402898 5.142850 13 6 0 -0.085088 9.167215 4.201969 14 6 0 -1.387790 8.320206 4.370316 15 6 0 -1.375319 7.097889 3.445200 16 6 0 -1.519084 7.872605 5.797878 17 6 0 -2.201538 7.295834 8.059980 18 6 0 -0.887852 7.036259 7.763464 19 6 0 3.017123 4.742032 11.213146 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089565 6.420070 10.051923 22 6 0 0.857720 5.856836 10.892157 23 6 0 2.035657 5.320769 10.350530 24 6 0 2.253404 5.355796 8.965940 25 6 0 1.296622 5.918304 8.134727 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200294 9.326764 2.029627 28 6 0 1.345768 9.805283 0.735361 29 6 0 0.387840 10.604194 0.126930 30 6 0 -0.755480 10.928779 0.851345 31 6 0 -0.898598 10.448957 2.144233 32 1 0 4.022047 11.722449 5.992467 33 1 0 0.811008 12.491636 3.458160 34 1 0 0.855567 7.946884 5.349864 35 1 0 -2.243423 8.954079 4.123291 36 1 0 -2.739606 7.103052 8.977555 37 1 0 -0.985870 6.854392 10.483506 38 1 0 0.697899 5.836661 11.965255 39 1 0 3.166209 4.940394 8.551271 40 1 0 1.456560 5.940850 7.062124 41 1 0 1.970593 8.710533 2.476546 42 1 0 0.536247 10.961487 -0.886377 43 1 0 -1.537083 11.549963 0.426747 44 1 0 -0.973294 11.057953 4.870497 45 1 0 -0.280340 10.077086 6.175392 46 1 0 -0.495818 6.482838 3.648749 47 1 0 -2.271335 6.491213 3.599232 48 1 0 -1.345537 7.410967 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890322 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623643 4.241397 4.795003 0.000000 5 N 5.412424 3.864392 5.493196 2.824616 0.000000 6 N 5.910264 5.165144 6.057211 3.048401 1.349096 7 N 7.602426 5.281122 5.338801 4.407879 2.190356 8 N 2.553866 5.228754 7.397036 2.729888 4.346029 9 N 9.345299 12.619928 13.031490 8.923525 10.065962 10 C 7.191945 5.809736 5.924103 3.986390 2.080445 11 C 6.560665 3.977839 5.030823 3.744479 1.345030 12 C 4.052744 3.006707 5.793421 2.422942 1.442018 13 C 4.016830 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900253 2.441304 3.831317 15 C 3.744717 3.804172 5.649426 2.945058 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247552 17 C 1.715163 6.299914 9.521807 4.943130 5.870302 18 C 2.541923 6.308952 8.757194 4.029347 5.287239 19 C 8.184716 11.505389 12.141616 7.890483 9.068957 20 C 3.980243 7.582669 9.428238 4.687318 5.980278 21 C 4.700862 8.666031 10.766716 6.000077 6.952105 22 C 6.075454 9.886872 11.544496 6.878660 7.853989 23 C 6.760071 10.151442 11.118277 6.680707 7.907172 24 C 6.290422 9.249835 9.827557 5.533086 7.067627 25 C 4.973109 7.935829 8.912291 4.403703 6.056772 26 C 5.254108 2.376366 3.627590 2.356926 2.961221 27 C 6.423441 3.626838 2.351046 2.646226 3.574199 28 C 7.602112 4.082693 1.345856 4.032708 4.574785 29 C 7.847052 3.620508 2.355493 4.945423 5.050497 30 C 6.924633 2.347068 3.613778 4.796094 4.634360 31 C 5.592085 1.355991 4.072803 3.683832 3.627744 32 H 7.984319 6.884018 6.540511 4.705180 3.122399 33 H 6.735198 3.359737 4.835467 4.234685 2.133798 34 H 4.082475 4.770199 5.746512 0.978423 3.225999 35 H 2.858042 2.264379 6.243400 3.360864 4.107435 36 H 2.451462 7.211844 10.601493 6.004572 6.788792 37 H 4.427231 8.675081 11.297799 6.503526 7.195651 38 H 6.777358 10.748105 12.584958 7.897626 8.693835 39 H 7.115856 9.693468 9.665368 5.728331 7.407668 40 H 4.910990 7.321447 7.920150 3.569705 5.583895 41 H 6.562220 4.515097 2.593322 2.247236 3.692672 42 H 8.885882 4.508840 2.598926 5.990174 6.013280 43 H 7.365887 2.559652 4.513849 5.766150 5.371843 44 H 4.112585 2.312553 6.123381 3.364487 2.072794 45 H 3.470350 3.842727 6.736316 2.720304 2.045497 46 H 4.222260 4.647413 5.539220 2.601402 5.140875 47 H 3.518829 4.380670 6.627270 3.931908 5.938104 48 H 4.645727 3.477141 4.927383 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418629 6.380599 0.000000 9 N 9.068399 11.139862 7.617361 0.000000 10 C 1.321541 1.358161 5.697713 9.826945 0.000000 11 C 2.203607 1.321642 5.615917 11.226364 2.086229 12 C 2.429331 3.594723 3.342532 9.958025 3.465685 13 C 3.269805 4.340611 2.936963 9.934407 4.233513 14 C 4.597417 5.838519 2.467393 10.020242 5.689192 15 C 5.703169 6.831415 3.157246 10.328871 6.705204 16 C 4.703384 6.393436 1.304070 8.880263 5.960965 17 C 5.984676 7.994723 2.304951 7.760336 7.305172 18 C 5.194358 7.310561 1.376132 6.856446 6.497375 19 C 8.138193 10.270210 6.471682 1.163244 8.984130 20 C 5.559806 7.790009 2.454844 5.389724 6.779425 21 C 6.445903 8.704092 3.724365 4.831495 7.628948 22 C 7.158528 9.412162 4.867718 3.508887 8.229675 23 C 7.090985 9.290974 5.075291 2.592341 8.059482 24 C 6.293111 8.437352 4.238788 3.509740 7.255621 25 C 5.477111 7.648015 2.858155 4.832671 6.575292 26 C 3.964587 4.233876 4.395560 11.256472 4.548127 27 C 4.295338 4.257517 5.159174 11.407782 4.599865 28 C 5.361579 4.785058 6.514159 12.717352 5.413784 29 C 6.062378 5.263825 7.187358 13.814384 6.108325 30 C 5.833145 5.240336 6.663798 13.698329 6.068687 31 C 4.854145 4.745713 5.331747 12.485016 5.339374 32 H 2.100447 2.150474 6.321500 9.521502 1.081605 33 H 3.231117 2.150031 6.100520 12.171407 3.146382 34 H 3.231080 4.974756 1.877824 8.086146 4.341697 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847957 8.886492 3.348828 7.721688 8.157823 37 H 6.807937 9.029077 4.065810 5.637416 8.021805 38 H 7.978762 10.218805 5.828279 3.489238 9.021112 39 H 6.566705 8.585541 4.881133 3.491243 7.400279 40 H 5.096660 7.144506 2.510963 5.648938 6.162077 41 H 4.079325 4.321758 4.904911 10.593074 4.390209 42 H 7.000134 5.970299 8.263760 14.812608 6.916912 43 H 6.638031 5.933159 7.425975 14.616239 6.853808 44 H 3.261435 3.969501 4.054149 10.892012 4.124919 45 H 2.523503 4.200100 2.743276 9.134697 3.759598 46 H 5.587952 6.846477 2.960312 9.582373 6.570370 47 H 6.615420 7.835774 3.473629 10.542392 7.682448 48 H 6.030455 6.810518 4.158385 11.272835 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501838 2.481117 17 C 7.160566 4.732113 4.781807 3.914735 4.692336 18 C 6.613924 4.330557 4.227251 3.662228 4.346127 19 C 10.268388 8.882164 8.852263 8.889933 9.229549 20 C 7.312346 5.297715 5.226337 4.916487 5.464772 21 C 8.287096 6.321787 6.462877 6.129973 6.764716 22 C 9.156650 7.397746 7.523703 7.324270 7.872982 23 C 9.157499 7.596261 7.556289 7.515290 7.904207 24 C 8.284944 6.770638 6.533825 6.570067 6.832355 25 C 7.320033 5.580426 5.284991 5.210182 5.524704 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552205 3.558090 2.529177 3.631826 3.688565 28 C 4.182574 4.690997 3.804189 4.784421 4.698672 29 C 4.496916 5.048156 4.346782 5.135736 5.139438 30 C 4.208233 4.366493 3.844374 4.425790 4.667762 31 C 3.559316 3.092208 2.557135 3.118707 3.626215 32 H 3.130729 4.452780 5.157874 6.593403 7.550277 33 H 1.080671 2.848672 3.522501 4.802870 5.820025 34 H 4.350563 2.660069 1.921380 2.476194 3.053750 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079460 5.685595 5.840672 4.953335 5.698092 37 H 8.528263 6.466961 6.754129 6.299306 7.053277 38 H 9.988677 8.252648 8.483765 8.258402 8.858909 39 H 8.540127 7.240187 6.881379 7.045738 7.166046 40 H 6.785480 5.114533 4.578930 4.582303 4.737132 41 H 3.852726 3.801179 2.722401 3.875236 3.838494 42 H 5.321143 6.093249 5.431090 6.189596 6.110976 43 H 4.874663 5.049288 4.694473 5.099544 5.381281 44 H 2.731129 1.090579 2.193337 2.813760 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982825 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942775 3.759972 2.451512 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850556 6.217561 5.716517 10.204963 6.706514 27 C 4.869221 7.215422 6.517949 10.423899 7.311293 28 C 6.129576 8.516500 7.877232 11.756441 8.695976 29 C 6.577050 8.976827 8.524917 12.813363 9.496714 30 C 5.864425 8.200841 7.933891 12.644180 9.045526 31 C 4.513504 6.829049 6.574373 11.408201 7.713345 32 H 6.750059 7.912177 7.014550 8.774484 7.084392 33 H 5.677945 7.566277 7.154223 11.183161 8.003300 34 H 2.417685 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747034 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766226 4.026585 2.681057 4.593855 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048373 9.604958 13.828768 10.569448 43 H 6.509403 8.763867 8.638428 13.543822 9.826005 44 H 3.362196 5.082807 4.954854 9.800177 6.064193 45 H 2.556705 3.870147 3.483916 8.044565 4.413736 46 H 2.756317 4.798897 4.170233 8.520050 5.051941 47 H 2.703362 4.533273 4.421756 9.433934 5.597708 48 H 3.435156 5.727173 5.397663 10.191043 6.503887 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969141 9.001211 8.951523 7.851805 6.651557 27 C 8.629591 9.523771 9.272716 8.061642 6.992792 28 C 10.015896 10.908205 10.631947 9.400221 8.358328 29 C 10.781480 11.774902 11.625484 10.447684 9.322461 30 C 10.267548 11.364195 11.378696 10.293598 9.075441 31 C 8.911679 10.034860 10.111947 9.078055 7.825077 32 H 7.842178 8.271961 7.994996 7.245957 6.760571 33 H 9.008476 9.964289 10.021270 9.128874 8.081757 34 H 5.033269 5.923286 5.770247 4.663013 3.473490 35 H 6.797719 8.063966 8.383911 7.524649 6.151379 36 H 2.939974 4.261398 5.278705 5.289914 4.290119 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177825 8.955702 8.572885 7.310709 6.345534 42 H 11.860123 12.841132 12.662307 11.464752 10.363020 43 H 11.002505 12.152020 12.249441 11.209518 9.957833 44 H 7.009857 8.164840 8.485271 7.726501 6.497977 45 H 5.332697 6.430674 6.739300 6.041324 4.860172 46 H 6.416356 7.395330 7.257592 6.091056 4.863696 47 H 6.811931 7.961167 8.093216 7.110836 5.799074 48 H 7.819025 8.911516 8.890400 7.765943 6.489649 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515600 5.422702 6.202835 6.990171 7.062989 33 H 3.023744 3.494090 3.862136 3.852091 3.419341 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101103 36 H 7.271920 8.291044 9.587810 10.018607 9.198273 37 H 8.272842 9.075242 10.448475 11.099854 10.460986 38 H 9.976815 10.542767 11.928127 12.766028 12.311010 39 H 8.078106 8.101661 9.384540 10.524613 10.513289 40 H 5.842167 6.070924 7.414449 8.425311 8.267184 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973920 4.903731 4.955806 4.027122 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685956 4.787266 5.492690 5.259210 47 H 4.009711 4.749339 5.680515 6.003725 5.435135 48 H 2.665280 3.207407 3.967527 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375220 0.000000 33 H 2.970134 4.162347 0.000000 34 H 4.428717 4.969348 4.922936 0.000000 35 H 2.821327 7.100268 4.720832 3.481761 0.000000 36 H 7.828070 8.716050 8.491608 5.176627 5.218848 37 H 9.081409 8.303411 9.184921 5.562257 6.814871 38 H 10.966976 9.020346 10.801488 6.945596 8.936782 39 H 9.376410 7.299054 9.407869 4.962565 8.061066 40 H 7.074988 6.415043 7.504538 2.705033 5.604121 41 H 3.371173 5.063774 4.074916 3.175280 4.530896 42 H 3.392059 7.749088 4.614310 6.934010 6.070669 43 H 2.137670 7.868349 3.948385 6.553170 4.571867 44 H 2.794454 5.162732 2.689587 3.640504 2.568624 45 H 4.095214 4.609904 3.795318 2.551380 3.053843 46 H 4.260975 7.304632 6.152217 2.619822 3.063714 47 H 4.434543 8.526433 6.747282 3.867972 2.518159 48 H 3.081184 7.766454 5.620246 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324933 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756827 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734835 9.995724 7.248843 5.381719 42 H 11.086744 12.184388 13.836706 11.499541 9.446293 43 H 9.712744 11.112634 13.068058 11.481082 9.189792 44 H 5.969005 7.012556 8.966067 8.252763 6.073892 45 H 4.769170 5.426175 7.242974 6.626394 4.572917 46 H 5.815103 6.862369 8.426552 6.310649 3.969466 47 H 5.433230 7.012671 8.901412 7.516290 5.117785 48 H 6.732363 8.112308 9.908609 8.019883 5.635971 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952279 4.506312 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524183 6.456843 6.094365 4.759446 4.398747 47 H 4.917292 6.927233 6.016206 4.914889 4.843464 48 H 3.562543 5.190035 4.588576 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593648712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049674553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2921 2804. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 4 cycles NFock= 4 Conv=0.86D-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 -0.000000186 -0.000003110 -0.000001980 2 9 -0.000000508 -0.000001518 -0.000000851 3 9 0.000002162 0.000002876 0.000001398 4 8 0.000000634 0.000000767 0.000000401 5 7 -0.000002120 0.000000660 0.000000898 6 7 -0.000002252 0.000001406 0.000001452 7 7 -0.000002863 0.000002151 0.000002159 8 7 0.000000457 -0.000000935 -0.000000745 9 7 0.000000056 0.000001744 0.000001140 10 6 -0.000002718 0.000002418 0.000002058 11 6 -0.000002300 0.000001311 0.000001306 12 6 -0.000001437 -0.000000368 0.000000115 13 6 0.000000173 -0.000000150 -0.000000100 14 6 0.000000766 -0.000001255 -0.000000990 15 6 0.000002368 -0.000001112 -0.000001230 16 6 0.000000334 -0.000001631 -0.000001209 17 6 -0.000000421 -0.000002671 -0.000001629 18 6 -0.000000025 -0.000001499 -0.000000935 19 6 -0.000000047 0.000001246 0.000000715 20 6 0.000000001 -0.000000817 -0.000000495 21 6 -0.000000753 -0.000001242 -0.000000650 22 6 -0.000000714 -0.000000603 -0.000000232 23 6 0.000000045 0.000000508 0.000000346 24 6 0.000000765 0.000000961 0.000000521 25 6 0.000000727 0.000000316 0.000000050 26 6 0.000000544 0.000000301 0.000000063 27 6 0.000001222 0.000001414 0.000000622 28 6 0.000001592 0.000001755 0.000000786 29 6 0.000001188 0.000001066 0.000000450 30 6 0.000000509 -0.000000050 -0.000000181 31 6 0.000000234 -0.000000429 -0.000000310 32 1 -0.000003076 0.000003052 0.000002671 33 1 -0.000002308 0.000000780 0.000001023 34 1 0.000000570 0.000000488 0.000000170 35 1 0.000000378 -0.000001960 -0.000001356 36 1 -0.000000743 -0.000003311 -0.000001988 37 1 -0.000001375 -0.000002083 -0.000001062 38 1 -0.000001324 -0.000000928 -0.000000317 39 1 0.000001337 0.000001834 0.000000898 40 1 0.000001317 0.000000651 0.000000117 41 1 0.000001508 0.000001978 0.000000951 42 1 0.000001459 0.000001390 0.000000578 43 1 0.000000216 -0.000000642 -0.000000468 44 1 -0.000001841 -0.000000998 -0.000000275 45 1 -0.000001755 -0.000000669 -0.000000032 46 1 0.000002752 -0.000000365 -0.000000861 47 1 0.000002780 -0.000001877 -0.000001846 48 1 0.000002669 -0.000000851 -0.000001147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001387 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 0.000000020 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= -3.55D-11 DEPred=-1.56D-12 R= 2.28D+01 Trust test= 2.28D+01 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 Eigenvalues --- 0.00253 0.00311 0.00326 0.00446 0.00773 Eigenvalues --- 0.00870 0.00994 0.01481 0.01593 0.01653 Eigenvalues --- 0.01810 0.01905 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02179 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02243 0.02287 0.02302 0.02441 Eigenvalues --- 0.02489 0.02598 0.03183 0.03457 0.04602 Eigenvalues --- 0.04823 0.04866 0.05163 0.05530 0.05555 Eigenvalues --- 0.05642 0.06046 0.06474 0.06700 0.06972 Eigenvalues --- 0.07599 0.08466 0.08485 0.09432 0.12523 Eigenvalues --- 0.15110 0.15685 0.15763 0.15912 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16017 Eigenvalues --- 0.16028 0.16058 0.16142 0.16905 0.18446 Eigenvalues --- 0.19382 0.20202 0.20884 0.22020 0.22144 Eigenvalues --- 0.22669 0.22987 0.23428 0.23674 0.23932 Eigenvalues --- 0.24414 0.24745 0.24924 0.24976 0.25036 Eigenvalues --- 0.25181 0.25519 0.25781 0.25852 0.27231 Eigenvalues --- 0.28211 0.29471 0.30214 0.30367 0.30485 Eigenvalues --- 0.31793 0.33363 0.34409 0.34469 0.34540 Eigenvalues --- 0.34656 0.34709 0.34940 0.34980 0.35313 Eigenvalues --- 0.35362 0.35389 0.35423 0.35437 0.35463 Eigenvalues --- 0.35728 0.35948 0.36010 0.36557 0.37156 Eigenvalues --- 0.40407 0.41321 0.42133 0.42314 0.42395 Eigenvalues --- 0.43078 0.43812 0.45372 0.46218 0.46530 Eigenvalues --- 0.46707 0.46968 0.47068 0.47164 0.47433 Eigenvalues --- 0.47868 0.47959 0.49197 0.50118 0.52259 Eigenvalues --- 0.52888 0.54088 0.54364 0.55921 0.59413 Eigenvalues --- 0.64309 0.67716 1.26392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-6.88272087D-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= 2.52920918D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 -0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 -0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 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0.00000 3.14067 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 -0.00000 -0.00000 -0.00417 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03180 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.254625D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981722 6.703364 2 9 0 -2.019126 10.795481 2.824707 3 9 0 2.458108 9.483324 0.049524 4 8 0 1.048858 8.394394 4.501523 5 7 0 1.084610 11.154928 5.098721 6 7 0 2.103597 10.869117 5.935404 7 7 0 2.711650 12.476440 4.463109 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815435 4.270363 11.915543 10 6 0 3.051750 11.688491 5.515758 11 6 0 1.465381 12.105472 4.226607 12 6 0 -0.144991 10.402896 5.142849 13 6 0 -0.085087 9.167213 4.201969 14 6 0 -1.387789 8.320203 4.370314 15 6 0 -1.375314 7.097885 3.445200 16 6 0 -1.519084 7.872603 5.797877 17 6 0 -2.201536 7.295840 8.059982 18 6 0 -0.887851 7.036260 7.763464 19 6 0 3.017121 4.742025 11.213144 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089557 6.420086 10.051925 22 6 0 0.857728 5.856850 10.892158 23 6 0 2.035655 5.320764 10.350528 24 6 0 2.253394 5.355775 8.965936 25 6 0 1.296613 5.918285 8.134724 26 6 0 0.059697 9.645614 2.766267 27 6 0 1.200298 9.326767 2.029629 28 6 0 1.345773 9.805288 0.735364 29 6 0 0.387844 10.604197 0.126932 30 6 0 -0.755478 10.928778 0.851345 31 6 0 -0.898597 10.448955 2.144233 32 1 0 4.022043 11.722458 5.992462 33 1 0 0.810995 12.491643 3.458166 34 1 0 0.855568 7.946882 5.349865 35 1 0 -2.243422 8.954074 4.123288 36 1 0 -2.739602 7.103061 8.977558 37 1 0 -0.985853 6.854424 10.483508 38 1 0 0.697914 5.836688 11.965257 39 1 0 3.166192 4.940359 8.551266 40 1 0 1.456544 5.940819 7.062120 41 1 0 1.970598 8.710537 2.476549 42 1 0 0.536251 10.961491 -0.886374 43 1 0 -1.537082 11.549960 0.426747 44 1 0 -0.973297 11.057948 4.870496 45 1 0 -0.280342 10.077084 6.175392 46 1 0 -0.495814 6.482834 3.648751 47 1 0 -2.271331 6.491208 3.599230 48 1 0 -1.345530 7.410962 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412417 3.864391 5.493192 2.824618 0.000000 6 N 5.910260 5.165143 6.057201 3.048400 1.349096 7 N 7.602419 5.281120 5.338799 4.407885 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346031 9 N 9.345299 12.619928 13.031489 8.923524 10.065968 10 C 7.191941 5.809734 5.924094 3.986393 2.080445 11 C 6.560657 3.977837 5.030824 3.744485 1.345030 12 C 4.052737 3.006708 5.793419 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900255 2.441304 3.831318 15 C 3.744721 3.804172 5.649430 2.945058 5.024436 16 C 1.735699 4.199166 7.173286 2.923546 4.247551 17 C 1.715163 6.299910 9.521807 4.943128 5.870296 18 C 2.541923 6.308950 8.757194 4.029346 5.287238 19 C 8.184715 11.505389 12.141615 7.890482 9.068962 20 C 3.980243 7.582667 9.428238 4.687317 5.980280 21 C 4.700862 8.666025 10.766710 6.000070 6.952094 22 C 6.075454 9.886867 11.544490 6.878654 7.853981 23 C 6.760070 10.151442 11.118276 6.680706 7.907176 24 C 6.290421 9.249839 9.827562 5.533092 7.067643 25 C 4.973108 7.935834 8.912297 4.403709 6.056789 26 C 5.254106 2.376366 3.627590 2.356926 2.961219 27 C 6.423441 3.626838 2.351045 2.646226 3.574196 28 C 7.602111 4.082693 1.345856 4.032708 4.574781 29 C 7.847051 3.620509 2.355493 4.945423 5.050493 30 C 6.924631 2.347068 3.613778 4.796094 4.634357 31 C 5.592082 1.355991 4.072803 3.683832 3.627742 32 H 7.984316 6.884016 6.540500 4.705182 3.122399 33 H 6.735188 3.359735 4.835475 4.234692 2.133798 34 H 4.082474 4.770199 5.746512 0.978423 3.226002 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211840 10.601493 6.004570 6.788785 37 H 4.427232 8.675069 11.297788 6.503515 7.195630 38 H 6.777359 10.748097 12.584949 7.897617 8.693821 39 H 7.115855 9.693475 9.665378 5.728341 7.407693 40 H 4.910988 7.321455 7.920163 3.569720 5.583924 41 H 6.562220 4.515097 2.593322 2.247236 3.692669 42 H 8.885881 4.508840 2.598926 5.990174 6.013276 43 H 7.365884 2.559652 4.513849 5.766150 5.371840 44 H 4.112577 2.312553 6.123379 3.364487 2.072794 45 H 3.470342 3.842727 6.736314 2.720304 2.045498 46 H 4.222263 4.647414 5.539227 2.601402 5.140877 47 H 3.518836 4.380669 6.627274 3.931908 5.938105 48 H 4.645731 3.477142 4.927387 3.335228 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380604 0.000000 9 N 9.068408 11.139875 7.617361 0.000000 10 C 1.321541 1.358160 5.697718 9.826958 0.000000 11 C 2.203607 1.321642 5.615921 11.226373 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269803 4.340613 2.936963 9.934407 4.233513 14 C 4.597417 5.838520 2.467392 10.020241 5.689193 15 C 5.703168 6.831418 3.157244 10.328866 6.705205 16 C 4.703385 6.393437 1.304071 8.880263 5.960966 17 C 5.984673 7.994718 2.304952 7.760335 7.305168 18 C 5.194359 7.310562 1.376132 6.856446 6.497377 19 C 8.138201 10.270222 6.471682 1.163244 8.984142 20 C 5.559809 7.790014 2.454844 5.389724 6.779430 21 C 6.445893 8.704082 3.724364 4.831495 7.628939 22 C 7.158521 9.412156 4.867717 3.508887 8.229669 23 C 7.090992 9.290984 5.075290 2.592341 8.059492 24 C 6.293132 8.437377 4.238789 3.509740 7.255646 25 C 5.477132 7.648038 2.858157 4.832670 6.575316 26 C 3.964583 4.233876 4.395560 11.256471 4.548124 27 C 4.295331 4.257517 5.159175 11.407781 4.599860 28 C 5.361571 4.785056 6.514159 12.717352 5.413777 29 C 6.062371 5.263821 7.187358 13.814384 6.108317 30 C 5.833140 5.240332 6.663798 13.698329 6.068682 31 C 4.854141 4.745711 5.331746 12.485015 5.339371 32 H 2.100447 2.150474 6.321506 9.521517 1.081604 33 H 3.231117 2.150031 6.100522 12.171415 3.146382 34 H 3.231082 4.974763 1.877824 8.086145 4.341702 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847953 8.886484 3.348828 7.721687 8.157818 37 H 6.807916 9.029053 4.065807 5.637416 8.021783 38 H 7.978748 10.218790 5.828277 3.489238 9.021097 39 H 6.566736 8.585579 4.881134 3.491242 7.400318 40 H 5.096694 7.144543 2.510966 5.648938 6.162115 41 H 4.079317 4.321760 4.904912 10.593073 4.390204 42 H 7.000126 5.970294 8.263760 14.812607 6.916904 43 H 6.638027 5.933154 7.425974 14.616239 6.853803 44 H 3.261436 3.969499 4.054149 10.892014 4.124919 45 H 2.523505 4.200100 2.743277 9.134700 3.759600 46 H 5.587951 6.846483 2.960309 9.582367 6.570373 47 H 6.615420 7.835776 3.473628 10.542388 7.682449 48 H 6.030452 6.810520 4.158383 11.272830 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322338 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809998 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160560 4.732107 4.781805 3.914735 4.692339 18 C 6.613923 4.330554 4.227249 3.662228 4.346127 19 C 10.268396 8.882166 8.852262 8.889932 9.229546 20 C 7.312349 5.297714 5.226336 4.916486 5.464771 21 C 8.287085 6.321777 6.462871 6.129971 6.764717 22 C 9.156643 7.397738 7.523698 7.324268 7.872981 23 C 9.157505 7.596262 7.556289 7.515289 7.904203 24 C 8.284964 6.770648 6.533830 6.570068 6.832350 25 C 7.320052 5.580436 5.284997 5.210183 5.524698 26 C 3.187388 2.502702 1.520221 2.534738 3.001854 27 C 3.552208 3.558089 2.529177 3.631828 3.688568 28 C 4.182575 4.690996 3.804189 4.784423 4.698676 29 C 4.496915 5.048154 4.346782 5.135737 5.139441 30 C 4.208232 4.366492 3.844374 4.425790 4.667764 31 C 3.559315 3.092207 2.557135 3.118707 3.626216 32 H 3.130729 4.452781 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522505 4.802872 5.820029 34 H 4.350569 2.660070 1.921381 2.476194 3.053749 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079452 5.685588 5.840670 4.953335 5.698096 37 H 8.528240 6.466942 6.754118 6.299302 7.053279 38 H 9.988662 8.252635 8.483757 8.258400 8.858909 39 H 8.540158 7.240203 6.881388 7.045740 7.166039 40 H 6.785512 5.114552 4.578942 4.582305 4.737123 41 H 3.852730 3.801177 2.722401 3.875238 3.838497 42 H 5.321142 6.093247 5.431090 6.189597 6.110979 43 H 4.874660 5.049287 4.694473 5.099544 5.381283 44 H 2.731126 1.090579 2.193337 2.813758 4.227906 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982831 4.209785 2.771396 2.166148 1.092356 47 H 6.773225 4.712259 3.507700 2.172657 1.092990 48 H 5.769083 4.233847 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717020 3.032365 2.500799 3.716956 1.403091 22 C 5.971951 4.410330 3.771840 2.451294 2.424069 23 C 6.314641 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942773 3.759972 2.451511 2.424577 25 C 4.148296 3.760358 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716516 10.204963 6.706513 27 C 4.869222 7.215421 6.517949 10.423898 7.311293 28 C 6.129576 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976826 8.524916 12.813362 9.496713 30 C 5.864424 8.200839 7.933890 12.644179 9.045525 31 C 4.513503 6.829046 6.574372 11.408200 7.713344 32 H 6.750061 7.912175 7.014553 8.774498 7.084398 33 H 5.677944 7.566269 7.154221 11.183168 8.003301 34 H 2.417685 4.136965 3.113552 7.022924 3.710321 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611520 2.942010 37 H 4.824538 2.747037 2.727876 4.584582 2.163028 38 H 6.862697 5.078101 4.648515 2.672579 3.409082 39 H 6.175032 5.882360 4.631274 2.673416 3.409659 40 H 3.766227 4.026582 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048372 9.604958 13.828767 10.569447 43 H 6.509402 8.763865 8.638427 13.543822 9.826004 44 H 3.362193 5.082800 4.954851 9.800178 6.064191 45 H 2.556704 3.870140 3.483914 8.044567 4.413735 46 H 2.756316 4.798898 4.170232 8.520045 5.051938 47 H 2.703363 4.533279 4.421758 9.433931 5.597708 48 H 3.435156 5.727176 5.397663 10.191039 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969135 9.001205 8.951523 7.851810 6.651562 27 C 8.629585 9.523765 9.272716 8.061647 6.992798 28 C 10.015890 10.908200 10.631946 9.400227 8.358334 29 C 10.781473 11.774897 11.625484 10.447689 9.322466 30 C 10.267541 11.364190 11.378696 10.293603 9.075446 31 C 8.911673 10.034854 10.111947 9.078060 7.825082 32 H 7.842170 8.271957 7.995009 7.245986 6.760598 33 H 9.008465 9.964281 10.021275 9.128892 8.081773 34 H 5.033263 5.923281 5.770246 4.663017 3.473496 35 H 6.797717 8.063965 8.383911 7.524650 6.151381 36 H 2.939976 4.261399 5.278704 5.289911 4.290116 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177819 8.955696 8.572885 7.310715 6.345540 42 H 11.860117 12.841127 12.662306 11.464757 10.363026 43 H 11.002499 12.152015 12.249440 11.209523 9.957837 44 H 7.009847 8.164833 8.485272 7.726510 6.497986 45 H 5.332686 6.430666 6.739302 6.041334 4.860184 46 H 6.416355 7.395328 7.257587 6.091048 4.863689 47 H 6.811936 7.961170 8.093213 7.110829 5.799067 48 H 7.819024 8.911515 8.890396 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515596 5.422696 6.202826 6.990162 7.062982 33 H 3.023749 3.494097 3.862143 3.852095 3.419342 34 H 3.192816 3.612047 4.998759 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272831 9.075231 10.448464 11.099843 10.460975 38 H 9.976806 10.542758 11.928118 12.766019 12.311002 39 H 8.078116 8.101671 9.384551 10.524623 10.513298 40 H 5.842178 6.070937 7.414461 8.425322 8.267194 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973919 4.903730 4.955804 4.027121 45 H 3.453104 4.465716 5.684367 6.108043 5.412634 46 H 3.330247 3.685961 4.787271 5.492694 5.259213 47 H 4.009712 4.749342 5.680518 6.003727 5.435136 48 H 2.665281 3.207409 3.967530 4.284913 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375216 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428717 4.969353 4.922942 0.000000 35 H 2.821326 7.100269 4.720831 3.481762 0.000000 36 H 7.828067 8.716047 8.491598 5.176625 5.218849 37 H 9.081398 8.303389 9.184897 5.562247 6.814867 38 H 10.966967 9.020333 10.801473 6.945588 8.936780 39 H 9.376418 7.299098 9.407897 4.962574 8.061069 40 H 7.074998 6.415084 7.504567 2.705048 5.604123 41 H 3.371173 5.063767 4.074925 3.175280 4.530897 42 H 3.392059 7.749078 4.614313 6.934011 6.070669 43 H 2.137670 7.868343 3.948384 6.553170 4.571866 44 H 2.794453 5.162732 2.689583 3.640505 2.568623 45 H 4.095213 4.609906 3.795316 2.551381 3.053844 46 H 4.260977 7.304634 6.152224 2.619820 3.063715 47 H 4.434543 8.526435 6.747285 3.867972 2.518158 48 H 3.081185 7.766452 5.620251 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324939 0.000000 38 H 4.727215 2.463014 0.000000 39 H 6.303762 4.963535 4.307103 0.000000 40 H 4.756822 4.301846 4.962571 2.478179 0.000000 41 H 8.187374 8.734825 9.995715 7.248854 5.381734 42 H 11.086743 12.184377 13.836697 11.499551 9.446304 43 H 9.712741 11.112622 13.068049 11.481091 9.189802 44 H 5.968997 7.012538 8.966055 8.252778 6.073908 45 H 4.769162 5.426155 7.242961 6.626411 4.572937 46 H 5.815106 6.862370 8.426551 6.310640 3.969455 47 H 5.433236 7.012679 8.901417 7.516279 5.117772 48 H 6.732367 8.112309 9.908608 8.019876 5.635964 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506311 0.000000 45 H 4.540443 7.163626 6.065945 1.773425 0.000000 46 H 3.524189 6.456848 6.094368 4.759446 4.398747 47 H 4.917295 6.927235 6.016206 4.914888 4.843465 48 H 3.562544 5.190038 4.588578 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594399145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050424924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000008 0.000004 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1006. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2254 852. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000148 -0.000003113 -0.000001971 2 9 -0.000000490 -0.000001503 -0.000000878 3 9 0.000002176 0.000002860 0.000001390 4 8 0.000000686 0.000000791 0.000000378 5 7 -0.000002256 0.000000812 0.000000777 6 7 -0.000002066 0.000001270 0.000001684 7 7 -0.000003022 0.000002015 0.000002136 8 7 0.000000504 -0.000000936 -0.000000783 9 7 0.000000059 0.000001739 0.000001148 10 6 -0.000002763 0.000002532 0.000001980 11 6 -0.000002124 0.000001398 0.000001233 12 6 -0.000001507 -0.000000400 0.000000082 13 6 0.000000096 -0.000000166 -0.000000087 14 6 0.000000811 -0.000001246 -0.000000964 15 6 0.000002336 -0.000001104 -0.000001246 16 6 0.000000219 -0.000001604 -0.000001221 17 6 -0.000000363 -0.000002686 -0.000001710 18 6 -0.000000088 -0.000001532 -0.000000729 19 6 0.000000032 0.000001204 0.000000777 20 6 -0.000000013 -0.000000785 -0.000000574 21 6 -0.000000744 -0.000001269 -0.000000623 22 6 -0.000000804 -0.000000568 -0.000000216 23 6 0.000000027 0.000000520 0.000000328 24 6 0.000000773 0.000000974 0.000000463 25 6 0.000000733 0.000000333 0.000000050 26 6 0.000000587 0.000000266 0.000000054 27 6 0.000001244 0.000001392 0.000000625 28 6 0.000001551 0.000001783 0.000000776 29 6 0.000001219 0.000001046 0.000000441 30 6 0.000000507 -0.000000040 -0.000000161 31 6 0.000000168 -0.000000401 -0.000000342 32 1 -0.000003082 0.000003030 0.000002691 33 1 -0.000002286 0.000000760 0.000001070 34 1 0.000000549 0.000000484 0.000000162 35 1 0.000000398 -0.000001963 -0.000001358 36 1 -0.000000756 -0.000003308 -0.000002003 37 1 -0.000001379 -0.000002115 -0.000001056 38 1 -0.000001334 -0.000000947 -0.000000316 39 1 0.000001361 0.000001852 0.000000891 40 1 0.000001338 0.000000662 0.000000118 41 1 0.000001503 0.000001974 0.000000956 42 1 0.000001453 0.000001388 0.000000582 43 1 0.000000215 -0.000000641 -0.000000462 44 1 -0.000001846 -0.000001003 -0.000000225 45 1 -0.000001717 -0.000000674 -0.000000018 46 1 0.000002775 -0.000000365 -0.000000852 47 1 0.000002796 -0.000001866 -0.000001841 48 1 0.000002669 -0.000000850 -0.000001155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000037 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= 4.55D-11 DEPred=-2.25D-12 R=-2.02D+01 Trust test=-2.02D+01 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 Eigenvalues --- 0.00256 0.00291 0.00321 0.00429 0.00789 Eigenvalues --- 0.00871 0.00993 0.01485 0.01598 0.01653 Eigenvalues --- 0.01810 0.01905 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02179 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02243 0.02288 0.02303 0.02442 Eigenvalues --- 0.02489 0.02598 0.03183 0.03457 0.04604 Eigenvalues --- 0.04821 0.04862 0.05163 0.05534 0.05559 Eigenvalues --- 0.05642 0.06046 0.06468 0.06704 0.06964 Eigenvalues --- 0.07665 0.08472 0.08491 0.09440 0.12529 Eigenvalues --- 0.15130 0.15667 0.15778 0.15916 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16017 Eigenvalues --- 0.16029 0.16059 0.16140 0.16924 0.18450 Eigenvalues --- 0.19418 0.20217 0.20825 0.22025 0.22142 Eigenvalues --- 0.22654 0.22989 0.23430 0.23675 0.23938 Eigenvalues --- 0.24425 0.24745 0.24918 0.24979 0.25038 Eigenvalues --- 0.25181 0.25518 0.25764 0.25854 0.27272 Eigenvalues --- 0.28263 0.29474 0.30213 0.30378 0.30488 Eigenvalues --- 0.31800 0.33369 0.34418 0.34470 0.34543 Eigenvalues --- 0.34656 0.34738 0.34967 0.34989 0.35314 Eigenvalues --- 0.35361 0.35389 0.35422 0.35438 0.35465 Eigenvalues --- 0.35728 0.35948 0.36010 0.36602 0.37163 Eigenvalues --- 0.40449 0.41332 0.42147 0.42319 0.42399 Eigenvalues --- 0.43107 0.43849 0.45372 0.46232 0.46558 Eigenvalues --- 0.46730 0.46969 0.47044 0.47174 0.47434 Eigenvalues --- 0.47870 0.47965 0.49170 0.50074 0.52342 Eigenvalues --- 0.52947 0.54122 0.54409 0.55916 0.59412 Eigenvalues --- 0.64273 0.67750 1.26403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.75883066D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56222924D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 -0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78607 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 -0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91428 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 -0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 -0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 -0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 -0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 -0.00000 -0.00000 -0.83546 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94220 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 -0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09610 D14 -1.55950 -0.00000 0.00000 -0.00001 -0.00001 -1.55951 D15 2.58407 -0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53484 -0.00000 0.00000 -0.00001 -0.00001 0.53483 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66616 D19 -2.71538 -0.00000 0.00000 -0.00001 -0.00001 -2.71539 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D25 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00868 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 -3.13816 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0.00000 -0.00000 -0.00000 3.14067 D85 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11492 -0.00000 0.00000 -0.00000 -0.00000 -3.11492 D88 0.01657 -0.00000 0.00000 -0.00000 -0.00000 0.01657 D89 3.13872 -0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D91 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D92 -3.13075 -0.00000 0.00000 -0.00000 -0.00000 -3.13075 D93 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D94 0.00317 -0.00000 0.00000 -0.00000 -0.00000 0.00317 D95 -0.00417 -0.00000 0.00000 -0.00000 -0.00000 -0.00417 D96 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13311 -0.00000 0.00000 0.00000 0.00000 -3.13311 D99 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D100 0.00480 -0.00000 0.00000 0.00000 0.00000 0.00480 D101 -3.10320 -0.00000 0.00000 -0.00000 -0.00000 -3.10320 D102 0.03180 -0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 0.00000 0.00000 -0.00971 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=-6.118448D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995852 7.981718 6.703363 2 9 0 -2.019122 10.795491 2.824712 3 9 0 2.458096 9.483307 0.049515 4 8 0 1.048857 8.394396 4.501522 5 7 0 1.084617 11.154928 5.098719 6 7 0 2.103602 10.869119 5.935405 7 7 0 2.711664 12.476428 4.463100 8 7 0 -0.528919 7.361623 6.475426 9 7 0 3.815436 4.270369 11.915547 10 6 0 3.051759 11.688487 5.515755 11 6 0 1.465394 12.105464 4.226598 12 6 0 -0.144985 10.402899 5.142850 13 6 0 -0.085087 9.167216 4.201970 14 6 0 -1.387789 8.320209 4.370317 15 6 0 -1.375320 7.097891 3.445202 16 6 0 -1.519084 7.872607 5.797879 17 6 0 -2.201539 7.295833 8.059981 18 6 0 -0.887853 7.036259 7.763466 19 6 0 3.017122 4.742031 11.213147 20 6 0 0.112477 6.452950 8.663846 21 6 0 -0.089573 6.420056 10.051923 22 6 0 0.857712 5.856821 10.892157 23 6 0 2.035656 5.320767 10.350531 24 6 0 2.253410 5.355809 8.965943 25 6 0 1.296628 5.918317 8.134730 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200292 9.326761 2.029625 28 6 0 1.345765 9.805278 0.735359 29 6 0 0.387837 10.604191 0.126929 30 6 0 -0.755480 10.928779 0.851346 31 6 0 -0.898597 10.448959 2.144234 32 1 0 4.022051 11.722453 5.992461 33 1 0 0.811011 12.491632 3.458154 34 1 0 0.855568 7.946885 5.349865 35 1 0 -2.243422 8.954082 4.123293 36 1 0 -2.739608 7.103051 8.977555 37 1 0 -0.985883 6.854366 10.483506 38 1 0 0.697885 5.836634 11.965254 39 1 0 3.166221 4.940418 8.551275 40 1 0 1.456572 5.940874 7.062128 41 1 0 1.970591 8.710528 2.476543 42 1 0 0.536243 10.961482 -0.886379 43 1 0 -1.537083 11.549964 0.426748 44 1 0 -0.973292 11.057954 4.870500 45 1 0 -0.280334 10.077087 6.175393 46 1 0 -0.495819 6.482839 3.648750 47 1 0 -2.271337 6.491216 3.599235 48 1 0 -1.345539 7.410969 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890323 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623644 4.241398 4.795003 0.000000 5 N 5.412427 3.864389 5.493198 2.824617 0.000000 6 N 5.910269 5.165142 6.057214 3.048403 1.349097 7 N 7.602430 5.281118 5.338802 4.407879 2.190356 8 N 2.553866 5.228754 7.397036 2.729889 4.346031 9 N 9.345300 12.619928 13.031493 8.923526 10.065966 10 C 7.191950 5.809733 5.924106 3.986392 2.080445 11 C 6.560668 3.977834 5.030824 3.744478 1.345030 12 C 4.052747 3.006706 5.793423 2.422942 1.442018 13 C 4.016830 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900251 2.441304 3.831318 15 C 3.744715 3.804174 5.649423 2.945059 5.024435 16 C 1.735699 4.199168 7.173284 2.923547 4.247554 17 C 1.715163 6.299915 9.521807 4.943131 5.870307 18 C 2.541923 6.308953 8.757194 4.029349 5.287243 19 C 8.184716 11.505390 12.141619 7.890484 9.068961 20 C 3.980243 7.582669 9.428240 4.687319 5.980283 21 C 4.700862 8.666036 10.766722 6.000083 6.952120 22 C 6.075454 9.886876 11.544502 6.878665 7.854002 23 C 6.760071 10.151442 11.118279 6.680708 7.907176 24 C 6.290423 9.249832 9.827554 5.533082 7.067621 25 C 4.973110 7.935825 8.912287 4.403698 6.056765 26 C 5.254109 2.376366 3.627589 2.356927 2.961220 27 C 6.423441 3.626838 2.351045 2.646226 3.574201 28 C 7.602111 4.082693 1.345856 4.032708 4.574786 29 C 7.847051 3.620509 2.355493 4.945424 5.050496 30 C 6.924633 2.347068 3.613778 4.796095 4.634359 31 C 5.592085 1.355991 4.072803 3.683832 3.627742 32 H 7.984324 6.884015 6.540515 4.705182 3.122399 33 H 6.735199 3.359731 4.835466 4.234683 2.133798 34 H 4.082476 4.770199 5.746512 0.978423 3.226000 35 H 2.858042 2.264379 6.243398 3.360864 4.107435 36 H 2.451462 7.211844 10.601493 6.004574 6.788797 37 H 4.427231 8.675089 11.297809 6.503536 7.195674 38 H 6.777358 10.748112 12.584967 7.897633 8.693855 39 H 7.115857 9.693461 9.665361 5.728323 7.407654 40 H 4.910992 7.321439 7.920141 3.569693 5.583877 41 H 6.562219 4.515097 2.593322 2.247236 3.692674 42 H 8.885881 4.508840 2.598926 5.990174 6.013279 43 H 7.365886 2.559652 4.513849 5.766150 5.371841 44 H 4.112586 2.312552 6.123384 3.364487 2.072794 45 H 3.470354 3.842727 6.736316 2.720302 2.045497 46 H 4.222258 4.647414 5.539217 2.601403 5.140875 47 H 3.518826 4.380672 6.627266 3.931909 5.938104 48 H 4.645726 3.477143 4.927379 3.335230 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380601 0.000000 9 N 9.068405 11.139870 7.617362 0.000000 10 C 1.321541 1.358160 5.697717 9.826953 0.000000 11 C 2.203607 1.321642 5.615919 11.226369 2.086229 12 C 2.429332 3.594723 3.342533 9.958026 3.465685 13 C 3.269806 4.340610 2.936964 9.934408 4.233514 14 C 4.597419 5.838518 2.467393 10.020242 5.689193 15 C 5.703172 6.831414 3.157246 10.328871 6.705206 16 C 4.703387 6.393437 1.304071 8.880264 5.960968 17 C 5.984683 7.994729 2.304951 7.760336 7.305179 18 C 5.194364 7.310566 1.376133 6.856446 6.497382 19 C 8.138199 10.270217 6.471682 1.163244 8.984138 20 C 5.559813 7.790015 2.454844 5.389724 6.779433 21 C 6.445921 8.704110 3.724367 4.831495 7.628968 22 C 7.158545 9.412179 4.867719 3.508887 8.229695 23 C 7.090991 9.290981 5.075291 2.592341 8.059490 24 C 6.293106 8.437346 4.238787 3.509740 7.255616 25 C 5.477105 7.648008 2.858154 4.832671 6.575285 26 C 3.964588 4.233874 4.395560 11.256473 4.548127 27 C 4.295341 4.257517 5.159175 11.407784 4.599867 28 C 5.361582 4.785058 6.514159 12.717355 5.413786 29 C 6.062379 5.263822 7.187358 13.814386 6.108324 30 C 5.833145 5.240332 6.663798 13.698330 6.068686 31 C 4.854144 4.745710 5.331747 12.485017 5.339373 32 H 2.100447 2.150474 6.321505 9.521512 1.081604 33 H 3.231117 2.150031 6.100520 12.171411 3.146382 34 H 3.231083 4.974757 1.877825 8.086147 4.341700 35 H 5.084067 6.088946 3.317827 10.925482 6.120038 36 H 6.847965 8.886498 3.348829 7.721690 8.157831 37 H 6.807964 9.029104 4.065812 5.637415 8.021834 38 H 7.978785 10.218830 5.828281 3.489238 9.021138 39 H 6.566690 8.585525 4.881131 3.491243 7.400264 40 H 5.096642 7.144486 2.510961 5.648938 6.162057 41 H 4.079330 4.321759 4.904911 10.593076 4.390213 42 H 7.000134 5.970296 8.263760 14.812610 6.916912 43 H 6.638030 5.933154 7.425974 14.616240 6.853805 44 H 3.261435 3.969502 4.054148 10.892011 4.124919 45 H 2.523502 4.200100 2.743276 9.134697 3.759598 46 H 5.587954 6.846476 2.960313 9.582373 6.570372 47 H 6.615423 7.835772 3.473629 10.542392 7.682449 48 H 6.030457 6.810516 4.158385 11.272836 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516261 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742306 2.545382 1.562945 0.000000 15 C 5.809993 3.913925 2.553332 1.532988 0.000000 16 C 5.412311 2.952895 2.505850 1.501838 2.481117 17 C 7.160571 4.732116 4.781808 3.914735 4.692335 18 C 6.613928 4.330559 4.227252 3.662229 4.346127 19 C 10.268393 8.882165 8.852263 8.889934 9.229550 20 C 7.312351 5.297716 5.226338 4.916487 5.464772 21 C 8.287111 6.321797 6.462884 6.129975 6.764715 22 C 9.156665 7.397754 7.523709 7.324272 7.872981 23 C 9.157504 7.596262 7.556290 7.515290 7.904207 24 C 8.284938 6.770632 6.533821 6.570066 6.832357 25 C 7.320025 5.580419 5.284986 5.210181 5.524705 26 C 3.187384 2.502704 1.520221 2.534737 3.001852 27 C 3.552205 3.558091 2.529177 3.631825 3.688563 28 C 4.182573 4.690999 3.804189 4.784420 4.698670 29 C 4.496914 5.048157 4.346782 5.135735 5.139436 30 C 4.208230 4.366493 3.844375 4.425790 4.667761 31 C 3.559312 3.092208 2.557135 3.118707 3.626215 32 H 3.130729 4.452780 5.157875 6.593405 7.550278 33 H 1.080671 2.848673 3.522499 4.802868 5.820021 34 H 4.350563 2.660069 1.921380 2.476194 3.053750 35 H 4.867976 2.746271 2.170259 1.093125 2.158437 36 H 8.079466 5.685598 5.840674 4.953335 5.698091 37 H 8.528287 6.466977 6.754139 6.299309 7.053275 38 H 9.988699 8.252660 8.483773 8.258405 8.858907 39 H 8.540113 7.240175 6.881371 7.045736 7.166049 40 H 6.785462 5.114517 4.578919 4.582300 4.737136 41 H 3.852727 3.801180 2.722402 3.875235 3.838491 42 H 5.321141 6.093249 5.431090 6.189595 6.110974 43 H 4.874659 5.049288 4.694474 5.099544 5.381281 44 H 2.731131 1.090579 2.193338 2.813759 4.227907 45 H 3.310541 1.091154 2.181831 2.751614 4.186710 46 H 5.982824 4.209785 2.771395 2.166148 1.092356 47 H 6.773221 4.712259 3.507699 2.172657 1.092990 48 H 5.769078 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227434 1.371522 0.000000 19 C 7.726758 6.610506 5.693207 0.000000 20 C 3.590430 2.535700 1.466831 4.226481 0.000000 21 C 4.717022 3.032362 2.500799 3.716956 1.403091 22 C 5.971953 4.410328 3.771841 2.451294 2.424070 23 C 6.314642 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942776 3.759972 2.451511 2.424577 25 C 4.148295 3.760361 2.481851 3.717580 1.402858 26 C 3.850555 6.217562 5.716519 10.204964 6.706515 27 C 4.869220 7.215422 6.517950 10.423901 7.311294 28 C 6.129575 8.516500 7.877233 11.756444 8.695977 29 C 6.577049 8.976827 8.524918 12.813364 9.496715 30 C 5.864424 8.200842 7.933892 12.644181 9.045527 31 C 4.513503 6.829050 6.574374 11.408202 7.713346 32 H 6.750063 7.912185 7.014558 8.774494 7.084400 33 H 5.677944 7.566280 7.154226 11.183165 8.003304 34 H 2.417686 4.136968 3.113555 7.022926 3.710324 35 H 2.120965 4.271892 4.332029 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942012 37 H 4.824543 2.747032 2.727877 4.584581 2.163028 38 H 6.862700 5.078098 4.648515 2.672579 3.409082 39 H 6.175030 5.882363 4.631274 2.673416 3.409659 40 H 3.766225 4.026587 2.681057 4.593854 2.152746 41 H 4.889909 7.112159 6.239024 9.652588 6.843388 42 H 7.644922 10.048373 9.604959 13.828770 10.569449 43 H 6.509403 8.763867 8.638429 13.543823 9.826006 44 H 3.362195 5.082808 4.954854 9.800176 6.064192 45 H 2.556707 3.870152 3.483919 8.044564 4.413737 46 H 2.756317 4.798895 4.170233 8.520051 5.051941 47 H 2.703361 4.533270 4.421755 9.433933 5.597707 48 H 3.435155 5.727172 5.397663 10.191044 6.503887 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969147 9.001216 8.951525 7.851802 6.651553 27 C 8.629598 9.523777 9.272718 8.061639 6.992788 28 C 10.015903 10.908211 10.631949 9.400218 8.358324 29 C 10.781486 11.774908 11.625486 10.447681 9.322457 30 C 10.267553 11.364200 11.378698 10.293595 9.075438 31 C 8.911685 10.034865 10.111948 9.078052 7.825073 32 H 7.842200 8.271983 7.995006 7.245952 6.760565 33 H 9.008490 9.964302 10.021274 9.128867 8.081749 34 H 5.033275 5.923291 5.770248 4.663009 3.473485 35 H 6.797721 8.063968 8.383912 7.524647 6.151378 36 H 2.939972 4.261397 5.278706 5.289917 4.290122 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177831 8.955708 8.572887 7.310706 6.345530 42 H 11.860129 12.841138 12.662308 11.464749 10.363016 43 H 11.002511 12.152025 12.249442 11.209515 9.957829 44 H 7.009865 8.164846 8.485270 7.726494 6.497969 45 H 5.332707 6.430682 6.739300 6.041316 4.860163 46 H 6.416354 7.395329 7.257592 6.091058 4.863699 47 H 6.811927 7.961163 8.093215 7.110839 5.799078 48 H 7.819024 8.911516 8.890401 7.765945 6.489650 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444984 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515600 5.422705 6.202837 6.990171 7.062987 33 H 3.023739 3.494087 3.862133 3.852087 3.419335 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761175 4.047406 5.008482 5.061354 4.101102 36 H 7.271921 8.291045 9.587810 10.018607 9.198273 37 H 8.272852 9.075252 10.448485 11.099864 10.460996 38 H 9.976823 10.542776 11.928136 12.766036 12.311018 39 H 8.078099 8.101654 9.384533 10.524607 10.513282 40 H 5.842157 6.070915 7.414440 8.425302 8.267176 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973923 4.903734 4.955809 4.027124 45 H 3.453105 4.465718 5.684369 6.108045 5.412635 46 H 3.330244 3.685953 4.787263 5.492688 5.259209 47 H 4.009711 4.749336 5.680512 6.003722 5.435134 48 H 2.665280 3.207404 3.967523 4.284908 3.887963 31 32 33 34 35 31 C 0.000000 32 H 6.375219 0.000000 33 H 2.970128 4.162347 0.000000 34 H 4.428717 4.969351 4.922934 0.000000 35 H 2.821326 7.100268 4.720829 3.481761 0.000000 36 H 7.828071 8.716059 8.491613 5.176628 5.218848 37 H 9.081419 8.303442 9.184942 5.562267 6.814875 38 H 10.966983 9.020376 10.801507 6.945603 8.936785 39 H 9.376403 7.299038 9.407854 4.962558 8.061064 40 H 7.074980 6.415024 7.504520 2.705020 5.604117 41 H 3.371173 5.063779 4.074915 3.175280 4.530894 42 H 3.392059 7.749088 4.614306 6.934010 6.070667 43 H 2.137670 7.868347 3.948379 6.553170 4.571866 44 H 2.794455 5.162732 2.689589 3.640504 2.568623 45 H 4.095214 4.609903 3.795319 2.551379 3.053845 46 H 4.260975 7.304634 6.152213 2.619823 3.063714 47 H 4.434543 8.526435 6.747278 3.867973 2.518159 48 H 3.081184 7.766455 5.620241 3.720719 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324927 0.000000 38 H 4.727210 2.463013 0.000000 39 H 6.303769 4.963535 4.307103 0.000000 40 H 4.756831 4.301846 4.962571 2.478178 0.000000 41 H 8.187375 8.734845 9.995733 7.248836 5.381709 42 H 11.086743 12.184398 13.836714 11.499535 9.446284 43 H 9.712744 11.112643 13.068065 11.481075 9.189784 44 H 5.969006 7.012570 8.966077 8.252751 6.073877 45 H 4.769175 5.426193 7.242986 6.626381 4.572899 46 H 5.815102 6.862367 8.426550 6.310653 3.969472 47 H 5.433226 7.012664 8.901406 7.516296 5.117793 48 H 6.732362 8.112308 9.908608 8.019885 5.635974 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461824 5.952281 4.506314 0.000000 45 H 4.540444 7.163628 6.065946 1.773424 0.000000 46 H 3.524180 6.456841 6.094365 4.759446 4.398747 47 H 4.917289 6.927230 6.016206 4.914889 4.843465 48 H 3.562539 5.190032 4.588576 4.421627 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9591966600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9047992468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000020 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2927 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1611 1394. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000337 -0.000003093 -0.000001954 2 9 -0.000000437 -0.000001536 -0.000000904 3 9 0.000002251 0.000002857 0.000001334 4 8 0.000000618 0.000000808 0.000000302 5 7 -0.000001895 0.000000646 0.000001025 6 7 -0.000002468 0.000001630 0.000001231 7 7 -0.000002659 0.000002532 0.000002094 8 7 0.000000367 -0.000000922 -0.000000612 9 7 -0.000000013 0.000001793 0.000001078 10 6 -0.000002724 0.000002014 0.000002212 11 6 -0.000002636 0.000000969 0.000001435 12 6 -0.000001381 -0.000000396 0.000000080 13 6 0.000000211 0.000000007 -0.000000157 14 6 0.000000771 -0.000001326 -0.000001023 15 6 0.000002390 -0.000001042 -0.000001185 16 6 0.000000560 -0.000001741 -0.000001034 17 6 -0.000000454 -0.000002648 -0.000001642 18 6 0.000000062 -0.000001441 -0.000001266 19 6 0.000000144 0.000001124 0.000000875 20 6 0.000000009 -0.000000834 -0.000000463 21 6 -0.000000786 -0.000001204 -0.000000679 22 6 -0.000000668 -0.000000616 -0.000000216 23 6 -0.000000083 0.000000576 0.000000317 24 6 0.000000741 0.000000976 0.000000424 25 6 0.000000751 0.000000281 0.000000029 26 6 0.000000455 0.000000300 0.000000098 27 6 0.000001240 0.000001414 0.000000645 28 6 0.000001493 0.000001774 0.000000882 29 6 0.000001167 0.000001098 0.000000410 30 6 0.000000547 -0.000000079 -0.000000145 31 6 0.000000205 -0.000000439 -0.000000268 32 1 -0.000002981 0.000003108 0.000002669 33 1 -0.000002314 0.000000830 0.000000970 34 1 0.000000544 0.000000426 0.000000264 35 1 0.000000344 -0.000001938 -0.000001365 36 1 -0.000000726 -0.000003320 -0.000001973 37 1 -0.000001377 -0.000002065 -0.000001060 38 1 -0.000001317 -0.000000918 -0.000000304 39 1 0.000001331 0.000001818 0.000000909 40 1 0.000001296 0.000000645 0.000000155 41 1 0.000001516 0.000001975 0.000000946 42 1 0.000001452 0.000001390 0.000000586 43 1 0.000000219 -0.000000648 -0.000000474 44 1 -0.000001848 -0.000001001 -0.000000303 45 1 -0.000001743 -0.000000642 -0.000000071 46 1 0.000002742 -0.000000367 -0.000000861 47 1 0.000002759 -0.000001911 -0.000001857 48 1 0.000002666 -0.000000862 -0.000001155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000001389 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 0.000000052 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= -6.55D-11 DEPred=-6.12D-12 R= 1.07D+01 Trust test= 1.07D+01 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00251 0.00315 0.00332 0.00456 0.00768 Eigenvalues --- 0.00873 0.00996 0.01480 0.01600 0.01653 Eigenvalues --- 0.01810 0.01906 0.02045 0.02064 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02179 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02238 0.02243 0.02288 0.02305 0.02440 Eigenvalues --- 0.02489 0.02603 0.03188 0.03465 0.04602 Eigenvalues --- 0.04824 0.04871 0.05165 0.05531 0.05551 Eigenvalues --- 0.05642 0.06049 0.06485 0.06702 0.06968 Eigenvalues --- 0.07574 0.08481 0.08487 0.09428 0.12520 Eigenvalues --- 0.15063 0.15656 0.15759 0.15911 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16017 Eigenvalues --- 0.16028 0.16058 0.16138 0.16904 0.18443 Eigenvalues --- 0.19402 0.20225 0.20921 0.22018 0.22129 Eigenvalues --- 0.22668 0.22988 0.23430 0.23673 0.23942 Eigenvalues --- 0.24423 0.24748 0.24938 0.24977 0.25034 Eigenvalues --- 0.25179 0.25507 0.25788 0.25857 0.27221 Eigenvalues --- 0.28246 0.29467 0.30208 0.30373 0.30500 Eigenvalues --- 0.31740 0.33364 0.34409 0.34469 0.34541 Eigenvalues --- 0.34656 0.34712 0.34971 0.34982 0.35314 Eigenvalues --- 0.35361 0.35388 0.35420 0.35437 0.35463 Eigenvalues --- 0.35728 0.35948 0.36011 0.36570 0.37158 Eigenvalues --- 0.40384 0.41328 0.42106 0.42311 0.42393 Eigenvalues --- 0.43062 0.43827 0.45373 0.46205 0.46538 Eigenvalues --- 0.46694 0.46968 0.47048 0.47150 0.47432 Eigenvalues --- 0.47869 0.47959 0.49149 0.50087 0.52226 Eigenvalues --- 0.52964 0.54096 0.54377 0.55905 0.59407 Eigenvalues --- 0.64312 0.67607 1.26399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.26649684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50599608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 -0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78607 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 -0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 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D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-1.475703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981721 6.703362 2 9 0 -2.019126 10.795479 2.824707 3 9 0 2.458112 9.483329 0.049526 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084608 11.154927 5.098722 6 7 0 2.103597 10.869116 5.935402 7 7 0 2.711644 12.476446 4.463113 8 7 0 -0.528919 7.361615 6.475421 9 7 0 3.815435 4.270362 11.915543 10 6 0 3.051748 11.688494 5.515757 11 6 0 1.465375 12.105476 4.226610 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387788 8.320200 4.370313 15 6 0 -1.375312 7.097883 3.445199 16 6 0 -1.519084 7.872600 5.797875 17 6 0 -2.201535 7.295839 8.059981 18 6 0 -0.887851 7.036259 7.763463 19 6 0 3.017120 4.742025 11.213144 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089550 6.420100 10.051925 22 6 0 0.857734 5.856863 10.892159 23 6 0 2.035655 5.320763 10.350528 24 6 0 2.253387 5.355761 8.965935 25 6 0 1.296607 5.918271 8.134722 26 6 0 0.059698 9.645614 2.766267 27 6 0 1.200300 9.326770 2.029630 28 6 0 1.345775 9.805291 0.735366 29 6 0 0.387846 10.604200 0.126934 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022041 11.722460 5.992461 33 1 0 0.810987 12.491648 3.458172 34 1 0 0.855568 7.946881 5.349864 35 1 0 -2.243422 8.954071 4.123286 36 1 0 -2.739601 7.103061 8.977558 37 1 0 -0.985841 6.854448 10.483509 38 1 0 0.697926 5.836712 11.965259 39 1 0 3.166180 4.940334 8.551263 40 1 0 1.456533 5.940795 7.062117 41 1 0 1.970600 8.710540 2.476550 42 1 0 0.536254 10.961495 -0.886372 43 1 0 -1.537081 11.549960 0.426747 44 1 0 -0.973299 11.057946 4.870497 45 1 0 -0.280343 10.077082 6.175392 46 1 0 -0.495812 6.482832 3.648751 47 1 0 -2.271329 6.491206 3.599227 48 1 0 -1.345527 7.410961 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412415 3.864390 5.493189 2.824619 0.000000 6 N 5.910259 5.165142 6.057195 3.048398 1.349096 7 N 7.602417 5.281119 5.338798 4.407889 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346031 9 N 9.345298 12.619927 13.031489 8.923524 10.065968 10 C 7.191940 5.809733 5.924089 3.986394 2.080445 11 C 6.560654 3.977836 5.030826 3.744489 1.345030 12 C 4.052735 3.006708 5.793418 2.422943 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744722 3.804172 5.649432 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299909 9.521807 4.943127 5.870294 18 C 2.541923 6.308949 8.757194 4.029345 5.287236 19 C 8.184715 11.505388 12.141615 7.890482 9.068962 20 C 3.980243 7.582666 9.428238 4.687316 5.980278 21 C 4.700862 8.666019 10.766705 6.000064 6.952083 22 C 6.075454 9.886862 11.544486 6.878649 7.853971 23 C 6.760070 10.151441 11.118276 6.680706 7.907176 24 C 6.290420 9.249843 9.827567 5.533096 7.067653 25 C 4.973107 7.935837 8.912302 4.403714 6.056799 26 C 5.254106 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847051 3.620508 2.355493 4.945423 5.050491 30 C 6.924631 2.347068 3.613778 4.796094 4.634356 31 C 5.592081 1.355991 4.072803 3.683832 3.627741 32 H 7.984315 6.884015 6.540493 4.705182 3.122399 33 H 6.735184 3.359734 4.835480 4.234697 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226003 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211838 10.601493 6.004569 6.788782 37 H 4.427232 8.675059 11.297780 6.503506 7.195610 38 H 6.777359 10.748090 12.584942 7.897610 8.693806 39 H 7.115854 9.693481 9.665387 5.728349 7.407710 40 H 4.910987 7.321462 7.920173 3.569732 5.583944 41 H 6.562220 4.515097 2.593322 2.247236 3.692668 42 H 8.885881 4.508840 2.598926 5.990174 6.013273 43 H 7.365883 2.559652 4.513849 5.766150 5.371839 44 H 4.112574 2.312553 6.123378 3.364487 2.072793 45 H 3.470340 3.842728 6.736313 2.720304 2.045498 46 H 4.222264 4.647414 5.539230 2.601402 5.140877 47 H 3.518838 4.380668 6.627276 3.931908 5.938105 48 H 4.645733 3.477142 4.927388 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068408 11.139878 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826960 0.000000 11 C 2.203607 1.321642 5.615922 11.226374 2.086229 12 C 2.429332 3.594723 3.342532 9.958026 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838522 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157243 10.328865 6.705205 16 C 4.703385 6.393437 1.304071 8.880263 5.960967 17 C 5.984673 7.994716 2.304952 7.760335 7.305167 18 C 5.194358 7.310561 1.376132 6.856445 6.497377 19 C 8.138202 10.270224 6.471681 1.163244 8.984144 20 C 5.559809 7.790014 2.454844 5.389723 6.779431 21 C 6.445882 8.704070 3.724362 4.831495 7.628928 22 C 7.158512 9.412146 4.867716 3.508887 8.229660 23 C 7.090992 9.290985 5.075290 2.592341 8.059494 24 C 6.293143 8.437390 4.238790 3.509740 7.255660 25 C 5.477144 7.648053 2.858158 4.832670 6.575330 26 C 3.964580 4.233877 4.395560 11.256471 4.548122 27 C 4.295326 4.257518 5.159175 11.407781 4.599857 28 C 5.361566 4.785056 6.514159 12.717351 5.413773 29 C 6.062366 5.263819 7.187358 13.814383 6.108313 30 C 5.833137 5.240330 6.663798 13.698328 6.068678 31 C 4.854139 4.745710 5.331746 12.485015 5.339368 32 H 2.100447 2.150474 6.321508 9.521521 1.081604 33 H 3.231117 2.150031 6.100523 12.171416 3.146382 34 H 3.231081 4.974767 1.877823 8.086145 4.341704 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847952 8.886482 3.348828 7.721686 8.157817 37 H 6.807897 9.029032 4.065804 5.637417 8.021762 38 H 7.978733 10.218773 5.828276 3.489238 9.021081 39 H 6.566755 8.585602 4.881135 3.491242 7.400342 40 H 5.096717 7.144569 2.510968 5.648939 6.162141 41 H 4.079312 4.321761 4.904912 10.593072 4.390201 42 H 7.000121 5.970292 8.263760 14.812607 6.916899 43 H 6.638024 5.933152 7.425974 14.616238 6.853800 44 H 3.261437 3.969498 4.054148 10.892013 4.124919 45 H 2.523506 4.200100 2.743277 9.134699 3.759601 46 H 5.587950 6.846486 2.960308 9.582365 6.570373 47 H 6.615420 7.835778 3.473629 10.542388 7.682450 48 H 6.030450 6.810521 4.158382 11.272828 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412311 2.952892 2.505849 1.501838 2.481118 17 C 7.160557 4.732104 4.781803 3.914735 4.692340 18 C 6.613922 4.330552 4.227248 3.662228 4.346127 19 C 10.268397 8.882165 8.852261 8.889932 9.229545 20 C 7.312348 5.297712 5.226335 4.916486 5.464771 21 C 8.287074 6.321767 6.462865 6.129969 6.764718 22 C 9.156633 7.397730 7.523693 7.324266 7.872982 23 C 9.157506 7.596261 7.556288 7.515288 7.904203 24 C 8.284975 6.770653 6.533834 6.570069 6.832348 25 C 7.320064 5.580443 5.285001 5.210184 5.524696 26 C 3.187390 2.502702 1.520221 2.534739 3.001855 27 C 3.552210 3.558088 2.529177 3.631828 3.688570 28 C 4.182576 4.690995 3.804189 4.784423 4.698678 29 C 4.496916 5.048154 4.346782 5.135737 5.139442 30 C 4.208231 4.366492 3.844374 4.425791 4.667765 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522508 4.802873 5.820032 34 H 4.350572 2.660070 1.921381 2.476194 3.053748 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079448 5.685585 5.840668 4.953335 5.698097 37 H 8.528220 6.466926 6.754108 6.299298 7.053280 38 H 9.988647 8.252623 8.483749 8.258397 8.858911 39 H 8.540177 7.240214 6.881395 7.045742 7.166036 40 H 6.785534 5.114567 4.578952 4.582308 4.737119 41 H 3.852733 3.801177 2.722401 3.875239 3.838499 42 H 5.321142 6.093246 5.431090 6.189597 6.110981 43 H 4.874659 5.049287 4.694473 5.099544 5.381283 44 H 2.731125 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982834 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712259 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716515 10.204962 6.706512 27 C 4.869222 7.215421 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877231 11.756440 8.695975 29 C 6.577051 8.976825 8.524916 12.813361 9.496712 30 C 5.864424 8.200838 7.933889 12.644179 9.045525 31 C 4.513502 6.829045 6.574371 11.408200 7.713343 32 H 6.750062 7.912175 7.014554 8.774502 7.084399 33 H 5.677944 7.566265 7.154219 11.183169 8.003300 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048371 9.604957 13.828767 10.569446 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082797 4.954848 9.800177 6.064189 45 H 2.556704 3.870138 3.483911 8.044566 4.413733 46 H 2.756316 4.798899 4.170232 8.520044 5.051938 47 H 2.703364 4.533281 4.421759 9.433931 5.597709 48 H 3.435156 5.727177 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969130 9.001200 8.951522 7.851814 6.651567 27 C 8.629580 9.523761 9.272715 8.061651 6.992803 28 C 10.015885 10.908195 10.631946 9.400231 8.358339 29 C 10.781468 11.774892 11.625483 10.447693 9.322471 30 C 10.267536 11.364185 11.378695 10.293606 9.075450 31 C 8.911667 10.034849 10.111946 9.078063 7.825086 32 H 7.842159 8.271947 7.995011 7.246002 6.760613 33 H 9.008454 9.964272 10.021276 9.128902 8.081784 34 H 5.033258 5.923277 5.770245 4.663021 3.473501 35 H 6.797715 8.063963 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278702 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085121 2.159416 3.412729 3.877897 39 H 3.878333 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177814 8.955691 8.572884 7.310720 6.345545 42 H 11.860111 12.841122 12.662305 11.464761 10.363030 43 H 11.002493 12.152010 12.249439 11.209526 9.957841 44 H 7.009838 8.164825 8.485270 7.726515 6.497992 45 H 5.332675 6.430657 6.739300 6.041340 4.860191 46 H 6.416356 7.395329 7.257585 6.091045 4.863685 47 H 6.811940 7.961174 8.093214 7.110826 5.799063 48 H 7.819025 8.911515 8.890395 7.765936 6.489642 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422691 6.202820 6.990156 7.062978 33 H 3.023753 3.494103 3.862148 3.852099 3.419344 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061356 4.101102 36 H 7.271917 8.291043 9.587809 10.018605 9.198270 37 H 8.272822 9.075222 10.448455 11.099834 10.460965 38 H 9.976799 10.542751 11.928111 12.766011 12.310994 39 H 8.078123 8.101679 9.384559 10.524631 10.513305 40 H 5.842188 6.070948 7.414471 8.425331 8.267203 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465716 5.684366 6.108043 5.412634 46 H 3.330249 3.685963 4.787274 5.492697 5.259214 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665281 3.207410 3.967531 4.284915 3.887967 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428717 4.969354 4.922946 0.000000 35 H 2.821326 7.100269 4.720831 3.481762 0.000000 36 H 7.828067 8.716046 8.491594 5.176624 5.218849 37 H 9.081388 8.303369 9.184877 5.562239 6.814863 38 H 10.966960 9.020315 10.801457 6.945582 8.936777 39 H 9.376425 7.299124 9.407915 4.962581 8.061071 40 H 7.075007 6.415111 7.504587 2.705060 5.604126 41 H 3.371173 5.063763 4.074931 3.175280 4.530897 42 H 3.392059 7.749072 4.614316 6.934011 6.070669 43 H 2.137670 7.868339 3.948385 6.553170 4.571866 44 H 2.794452 5.162732 2.689580 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053845 46 H 4.260978 7.304634 6.152229 2.619820 3.063715 47 H 4.434543 8.526435 6.747287 3.867972 2.518158 48 H 3.081186 7.766450 5.620254 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324946 0.000000 38 H 4.727218 2.463015 0.000000 39 H 6.303758 4.963536 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734816 9.995708 7.248863 5.381745 42 H 11.086742 12.184367 13.836689 11.499559 9.446313 43 H 9.712741 11.112613 13.068042 11.481097 9.189809 44 H 5.968994 7.012521 8.966043 8.252788 6.073921 45 H 4.769159 5.426137 7.242948 6.626422 4.572952 46 H 5.815106 6.862372 8.426553 6.310635 3.969449 47 H 5.433239 7.012686 8.901423 7.516274 5.117765 48 H 6.732368 8.112310 9.908609 8.019873 5.635960 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506311 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524191 6.456851 6.094369 4.759446 4.398747 47 H 4.917297 6.927236 6.016207 4.914887 4.843466 48 H 3.562545 5.190040 4.588579 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594880422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050906176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000029 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1358 730. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000240 -0.000003075 -0.000001942 2 9 -0.000000484 -0.000001505 -0.000000887 3 9 0.000002228 0.000002849 0.000001362 4 8 0.000000685 0.000000769 0.000000445 5 7 -0.000002051 0.000000780 0.000000982 6 7 -0.000002282 0.000001364 0.000001439 7 7 -0.000002798 0.000002173 0.000002036 8 7 0.000000372 -0.000000922 -0.000000781 9 7 0.000000079 0.000001726 0.000001167 10 6 -0.000002788 0.000002410 0.000002156 11 6 -0.000002429 0.000001170 0.000001275 12 6 -0.000001396 -0.000000276 0.000000097 13 6 0.000000023 -0.000000185 -0.000000130 14 6 0.000000819 -0.000001198 -0.000001029 15 6 0.000002315 -0.000001094 -0.000001253 16 6 0.000000426 -0.000001685 -0.000001207 17 6 -0.000000367 -0.000002703 -0.000001639 18 6 0.000000016 -0.000001518 -0.000000824 19 6 -0.000000072 0.000001269 0.000000689 20 6 -0.000000035 -0.000000786 -0.000000575 21 6 -0.000000762 -0.000001269 -0.000000644 22 6 -0.000000807 -0.000000575 -0.000000217 23 6 0.000000136 0.000000457 0.000000364 24 6 0.000000779 0.000000975 0.000000515 25 6 0.000000695 0.000000375 0.000000039 26 6 0.000000609 0.000000246 0.000000026 27 6 0.000001194 0.000001391 0.000000674 28 6 0.000001510 0.000001787 0.000000815 29 6 0.000001235 0.000001053 0.000000414 30 6 0.000000464 -0.000000041 -0.000000106 31 6 0.000000208 -0.000000429 -0.000000352 32 1 -0.000003057 0.000003052 0.000002675 33 1 -0.000002266 0.000000810 0.000001046 34 1 0.000000573 0.000000495 0.000000110 35 1 0.000000397 -0.000001970 -0.000001349 36 1 -0.000000779 -0.000003299 -0.000002004 37 1 -0.000001359 -0.000002124 -0.000001047 38 1 -0.000001337 -0.000000937 -0.000000307 39 1 0.000001354 0.000001845 0.000000884 40 1 0.000001343 0.000000649 0.000000136 41 1 0.000001503 0.000001981 0.000000943 42 1 0.000001456 0.000001392 0.000000569 43 1 0.000000212 -0.000000637 -0.000000469 44 1 -0.000001848 -0.000001019 -0.000000198 45 1 -0.000001726 -0.000000680 -0.000000059 46 1 0.000002783 -0.000000367 -0.000000849 47 1 0.000002801 -0.000001866 -0.000001840 48 1 0.000002668 -0.000000858 -0.000001149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001388 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 0.000000025 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 16 104 DE= 9.73D-11 DEPred=-1.48D-11 R=-6.59D+00 Trust test=-6.59D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 Eigenvalues --- 0.00256 0.00309 0.00324 0.00439 0.00785 Eigenvalues --- 0.00872 0.00995 0.01486 0.01601 0.01653 Eigenvalues --- 0.01810 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02179 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02238 0.02243 0.02287 0.02304 0.02442 Eigenvalues --- 0.02489 0.02602 0.03191 0.03469 0.04604 Eigenvalues --- 0.04819 0.04865 0.05164 0.05532 0.05554 Eigenvalues --- 0.05641 0.06048 0.06469 0.06703 0.06949 Eigenvalues --- 0.07617 0.08485 0.08489 0.09431 0.12528 Eigenvalues --- 0.15126 0.15661 0.15780 0.15918 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16017 Eigenvalues --- 0.16028 0.16057 0.16139 0.16933 0.18438 Eigenvalues --- 0.19408 0.20229 0.20884 0.22022 0.22136 Eigenvalues --- 0.22659 0.22989 0.23432 0.23674 0.23939 Eigenvalues --- 0.24433 0.24743 0.24924 0.24976 0.25038 Eigenvalues --- 0.25179 0.25513 0.25766 0.25854 0.27297 Eigenvalues --- 0.28206 0.29475 0.30204 0.30384 0.30502 Eigenvalues --- 0.31756 0.33372 0.34410 0.34467 0.34543 Eigenvalues --- 0.34656 0.34713 0.34955 0.34989 0.35312 Eigenvalues --- 0.35362 0.35389 0.35419 0.35436 0.35464 Eigenvalues --- 0.35727 0.35947 0.36010 0.36572 0.37147 Eigenvalues --- 0.40361 0.41318 0.42142 0.42312 0.42393 Eigenvalues --- 0.43093 0.43833 0.45372 0.46228 0.46573 Eigenvalues --- 0.46703 0.46971 0.47047 0.47156 0.47441 Eigenvalues --- 0.47871 0.47964 0.49140 0.50049 0.52257 Eigenvalues --- 0.52938 0.54115 0.54379 0.55920 0.59409 Eigenvalues --- 0.64361 0.67530 1.26385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.26925218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55502091D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 0.00000 0.00000 -0.00971 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=-5.512356D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981721 6.703364 2 9 0 -2.019125 10.795486 2.824709 3 9 0 2.458103 9.483317 0.049520 4 8 0 1.048857 8.394395 4.501522 5 7 0 1.084613 11.154927 5.098720 6 7 0 2.103599 10.869117 5.935405 7 7 0 2.711658 12.476433 4.463106 8 7 0 -0.528919 7.361619 6.475424 9 7 0 3.815436 4.270367 11.915545 10 6 0 3.051754 11.688488 5.515758 11 6 0 1.465388 12.105468 4.226603 12 6 0 -0.144988 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201969 14 6 0 -1.387789 8.320206 4.370315 15 6 0 -1.375317 7.097888 3.445201 16 6 0 -1.519084 7.872605 5.797878 17 6 0 -2.201537 7.295837 8.059982 18 6 0 -0.887852 7.036259 7.763465 19 6 0 3.017121 4.742028 11.213146 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089564 6.420072 10.051924 22 6 0 0.857720 5.856836 10.892158 23 6 0 2.035656 5.320766 10.350530 24 6 0 2.253402 5.355792 8.965939 25 6 0 1.296620 5.918300 8.134727 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200295 9.326765 2.029627 28 6 0 1.345769 9.805284 0.735361 29 6 0 0.387840 10.604194 0.126930 30 6 0 -0.755480 10.928778 0.851345 31 6 0 -0.898597 10.448956 2.144233 32 1 0 4.022046 11.722454 5.992464 33 1 0 0.811003 12.491637 3.458160 34 1 0 0.855568 7.946884 5.349864 35 1 0 -2.243422 8.954077 4.123290 36 1 0 -2.739605 7.103057 8.977557 37 1 0 -0.985867 6.854396 10.483507 38 1 0 0.697901 5.836663 11.965256 39 1 0 3.166206 4.940388 8.551270 40 1 0 1.456558 5.940845 7.062124 41 1 0 1.970594 8.710534 2.476546 42 1 0 0.536247 10.961487 -0.886377 43 1 0 -1.537083 11.549962 0.426747 44 1 0 -0.973295 11.057951 4.870498 45 1 0 -0.280339 10.077085 6.175392 46 1 0 -0.495816 6.482836 3.648750 47 1 0 -2.271334 6.491212 3.599232 48 1 0 -1.345535 7.410966 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890320 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412421 3.864391 5.493194 2.824617 0.000000 6 N 5.910262 5.165143 6.057208 3.048401 1.349096 7 N 7.602423 5.281120 5.338800 4.407881 2.190356 8 N 2.553866 5.228754 7.397036 2.729889 4.346031 9 N 9.345299 12.619928 13.031492 8.923525 10.065966 10 C 7.191944 5.809734 5.924100 3.986392 2.080445 11 C 6.560661 3.977837 5.030823 3.744481 1.345030 12 C 4.052741 3.006707 5.793421 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900253 2.441304 3.831318 15 C 3.744718 3.804172 5.649427 2.945058 5.024435 16 C 1.735699 4.199167 7.173285 2.923546 4.247552 17 C 1.715163 6.299912 9.521807 4.943129 5.870301 18 C 2.541923 6.308952 8.757194 4.029348 5.287240 19 C 8.184716 11.505390 12.141617 7.890484 9.068961 20 C 3.980243 7.582668 9.428239 4.687318 5.980280 21 C 4.700862 8.666031 10.766716 6.000076 6.952106 22 C 6.075454 9.886871 11.544496 6.878660 7.853990 23 C 6.760071 10.151442 11.118278 6.680708 7.907175 24 C 6.290422 9.249836 9.827559 5.533088 7.067632 25 C 4.973109 7.935830 8.912293 4.403704 6.056777 26 C 5.254107 2.376366 3.627589 2.356926 2.961220 27 C 6.423441 3.626838 2.351045 2.646226 3.574198 28 C 7.602111 4.082693 1.345856 4.032708 4.574783 29 C 7.847051 3.620508 2.355493 4.945423 5.050495 30 C 6.924632 2.347068 3.613778 4.796094 4.634359 31 C 5.592083 1.355991 4.072803 3.683832 3.627742 32 H 7.984318 6.884017 6.540508 4.705182 3.122399 33 H 6.735193 3.359734 4.835469 4.234687 2.133798 34 H 4.082475 4.770199 5.746512 0.978423 3.226000 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211841 10.601493 6.004572 6.788789 37 H 4.427231 8.675079 11.297798 6.503525 7.195650 38 H 6.777358 10.748104 12.584958 7.897625 8.693836 39 H 7.115856 9.693469 9.665370 5.728332 7.407674 40 H 4.910990 7.321447 7.920153 3.569707 5.583901 41 H 6.562220 4.515097 2.593322 2.247236 3.692671 42 H 8.885881 4.508840 2.598926 5.990174 6.013278 43 H 7.365885 2.559652 4.513849 5.766150 5.371841 44 H 4.112581 2.312553 6.123381 3.364487 2.072794 45 H 3.470347 3.842727 6.736315 2.720303 2.045497 46 H 4.222261 4.647414 5.539222 2.601402 5.140876 47 H 3.518832 4.380670 6.627271 3.931908 5.938105 48 H 4.645729 3.477142 4.927384 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380602 0.000000 9 N 9.068405 11.139871 7.617361 0.000000 10 C 1.321541 1.358160 5.697717 9.826954 0.000000 11 C 2.203607 1.321642 5.615920 11.226370 2.086229 12 C 2.429331 3.594723 3.342533 9.958027 3.465685 13 C 3.269804 4.340611 2.936964 9.934408 4.233514 14 C 4.597418 5.838519 2.467393 10.020242 5.689193 15 C 5.703170 6.831416 3.157245 10.328869 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984677 7.994722 2.304952 7.760336 7.305172 18 C 5.194360 7.310563 1.376132 6.856446 6.497378 19 C 8.138199 10.270218 6.471682 1.163244 8.984138 20 C 5.559810 7.790013 2.454844 5.389724 6.779430 21 C 6.445906 8.704094 3.724365 4.831495 7.628952 22 C 7.158531 9.412166 4.867718 3.508887 8.229680 23 C 7.090990 9.290981 5.075290 2.592341 8.059489 24 C 6.293118 8.437360 4.238788 3.509740 7.255630 25 C 5.477118 7.648022 2.858155 4.832671 6.575300 26 C 3.964586 4.233875 4.395560 11.256473 4.548126 27 C 4.295336 4.257517 5.159175 11.407783 4.599864 28 C 5.361577 4.785057 6.514159 12.717354 5.413782 29 C 6.062375 5.263822 7.187358 13.814385 6.108322 30 C 5.833143 5.240333 6.663799 13.698330 6.068685 31 C 4.854143 4.745711 5.331747 12.485016 5.339372 32 H 2.100447 2.150474 6.321504 9.521512 1.081604 33 H 3.231117 2.150031 6.100521 12.171412 3.146382 34 H 3.231082 4.974759 1.877824 8.086146 4.341700 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847957 8.886490 3.348829 7.721688 8.157823 37 H 6.807938 9.029077 4.065810 5.637416 8.021806 38 H 7.978765 10.218808 5.828279 3.489238 9.021115 39 H 6.566713 8.585551 4.881132 3.491243 7.400291 40 H 5.096668 7.144515 2.510963 5.648938 6.162086 41 H 4.079323 4.321758 4.904912 10.593075 4.390208 42 H 7.000131 5.970296 8.263760 14.812609 6.916909 43 H 6.638029 5.933156 7.425975 14.616239 6.853805 44 H 3.261435 3.969500 4.054149 10.892012 4.124919 45 H 2.523503 4.200100 2.743277 9.134698 3.759599 46 H 5.587952 6.846479 2.960311 9.582370 6.570372 47 H 6.615421 7.835774 3.473629 10.542390 7.682449 48 H 6.030455 6.810518 4.158384 11.272833 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501838 2.481117 17 C 7.160564 4.732111 4.781806 3.914735 4.692337 18 C 6.613925 4.330556 4.227251 3.662228 4.346127 19 C 10.268393 8.882166 8.852263 8.889933 9.229548 20 C 7.312349 5.297715 5.226337 4.916487 5.464772 21 C 8.287097 6.321786 6.462877 6.129973 6.764716 22 C 9.156652 7.397745 7.523703 7.324270 7.872981 23 C 9.157503 7.596262 7.556290 7.515289 7.904206 24 C 8.284951 6.770640 6.533826 6.570067 6.832354 25 C 7.320038 5.580428 5.284992 5.210182 5.524702 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558090 2.529177 3.631826 3.688566 28 C 4.182573 4.690997 3.804189 4.784421 4.698673 29 C 4.496915 5.048156 4.346782 5.135736 5.139438 30 C 4.208231 4.366493 3.844374 4.425790 4.667762 31 C 3.559314 3.092208 2.557135 3.118707 3.626215 32 H 3.130729 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522502 4.802870 5.820026 34 H 4.350565 2.660070 1.921380 2.476194 3.053749 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079458 5.685592 5.840671 4.953335 5.698094 37 H 8.528262 6.466959 6.754128 6.299306 7.053277 38 H 9.988679 8.252647 8.483764 8.258402 8.858908 39 H 8.540135 7.240190 6.881380 7.045738 7.166044 40 H 6.785487 5.114536 4.578931 4.582303 4.737130 41 H 3.852727 3.801179 2.722401 3.875236 3.838494 42 H 5.321142 6.093248 5.431090 6.189596 6.110977 43 H 4.874661 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129576 8.516500 7.877233 11.756442 8.695977 29 C 6.577050 8.976826 8.524917 12.813363 9.496714 30 C 5.864424 8.200840 7.933891 12.644180 9.045526 31 C 4.513503 6.829048 6.574373 11.408201 7.713345 32 H 6.750061 7.912178 7.014554 8.774494 7.084397 33 H 5.677944 7.566274 7.154223 11.183166 8.003302 34 H 2.417686 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747035 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026585 2.681057 4.593854 2.152746 41 H 4.889910 7.112159 6.239023 9.652586 6.843388 42 H 7.644922 10.048372 9.604958 13.828769 10.569448 43 H 6.509403 8.763866 8.638428 13.543823 9.826005 44 H 3.362194 5.082803 4.954852 9.800177 6.064192 45 H 2.556705 3.870145 3.483916 8.044566 4.413736 46 H 2.756317 4.798898 4.170233 8.520048 5.051940 47 H 2.703362 4.533275 4.421757 9.433932 5.597707 48 H 3.435156 5.727175 5.397663 10.191042 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969141 9.001211 8.951524 7.851807 6.651558 27 C 8.629591 9.523771 9.272717 8.061643 6.992793 28 C 10.015896 10.908205 10.631948 9.400223 8.358329 29 C 10.781479 11.774902 11.625485 10.447686 9.322462 30 C 10.267547 11.364195 11.378697 10.293599 9.075442 31 C 8.911679 10.034860 10.111948 9.078056 7.825078 32 H 7.842182 8.271967 7.995005 7.245968 6.760580 33 H 9.008477 9.964291 10.021274 9.128879 8.081761 34 H 5.033269 5.923286 5.770248 4.663014 3.473491 35 H 6.797719 8.063967 8.383912 7.524649 6.151379 36 H 2.939974 4.261398 5.278705 5.289914 4.290119 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177825 8.955702 8.572886 7.310711 6.345535 42 H 11.860123 12.841132 12.662307 11.464753 10.363021 43 H 11.002505 12.152020 12.249441 11.209519 9.957833 44 H 7.009856 8.164839 8.485271 7.726502 6.497978 45 H 5.332696 6.430673 6.739301 6.041325 4.860173 46 H 6.416355 7.395329 7.257590 6.091053 4.863694 47 H 6.811931 7.961167 8.093214 7.110834 5.799072 48 H 7.819025 8.911516 8.890399 7.765942 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515599 5.422701 6.202832 6.990167 7.062986 33 H 3.023744 3.494091 3.862137 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061356 4.101102 36 H 7.271919 8.291044 9.587810 10.018606 9.198272 37 H 8.272842 9.075241 10.448474 11.099853 10.460985 38 H 9.976814 10.542767 11.928127 12.766027 12.311010 39 H 8.078108 8.101663 9.384543 10.524615 10.513291 40 H 5.842168 6.070927 7.414451 8.425313 8.267186 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330246 3.685957 4.787267 5.492691 5.259211 47 H 4.009712 4.749339 5.680516 6.003725 5.435135 48 H 2.665281 3.207407 3.967527 4.284911 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375218 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969351 4.922938 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828069 8.716050 8.491605 5.176627 5.218848 37 H 9.081408 8.303413 9.184919 5.562257 6.814871 38 H 10.966975 9.020351 10.801489 6.945595 8.936782 39 H 9.376411 7.299067 9.407876 4.962567 8.061066 40 H 7.074990 6.415053 7.504544 2.705035 5.604120 41 H 3.371173 5.063773 4.074919 3.175280 4.530895 42 H 3.392059 7.749084 4.614309 6.934010 6.070669 43 H 2.137670 7.868346 3.948383 6.553170 4.571866 44 H 2.794454 5.162732 2.689586 3.640504 2.568624 45 H 4.095214 4.609904 3.795318 2.551380 3.053844 46 H 4.260976 7.304633 6.152218 2.619821 3.063714 47 H 4.434543 8.526434 6.747282 3.867972 2.518159 48 H 3.081184 7.766454 5.620246 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324933 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303766 4.963535 4.307103 0.000000 40 H 4.756827 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734835 9.995724 7.248845 5.381722 42 H 11.086743 12.184387 13.836705 11.499543 9.446295 43 H 9.712742 11.112632 13.068057 11.481083 9.189794 44 H 5.969000 7.012553 8.966066 8.252765 6.073893 45 H 4.769167 5.426173 7.242973 6.626397 4.572919 46 H 5.815105 6.862369 8.426551 6.310646 3.969464 47 H 5.433232 7.012672 8.901412 7.516287 5.117783 48 H 6.732365 8.112309 9.908608 8.019881 5.635969 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952279 4.506313 0.000000 45 H 4.540443 7.163627 6.065945 1.773424 0.000000 46 H 3.524185 6.456845 6.094366 4.759446 4.398747 47 H 4.917292 6.927233 6.016206 4.914889 4.843465 48 H 3.562542 5.190036 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593456397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049482217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 66. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1611 1394. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000274 -0.000003098 -0.000001958 2 9 -0.000000454 -0.000001532 -0.000000879 3 9 0.000002213 0.000002858 0.000001368 4 8 0.000000674 0.000000818 0.000000298 5 7 -0.000002016 0.000000774 0.000000876 6 7 -0.000002255 0.000001486 0.000001476 7 7 -0.000002893 0.000002366 0.000002103 8 7 0.000000430 -0.000000941 -0.000000610 9 7 0.000000057 0.000001747 0.000001143 10 6 -0.000002712 0.000002143 0.000002131 11 6 -0.000002420 0.000001146 0.000001315 12 6 -0.000001472 -0.000000449 0.000000047 13 6 0.000000181 -0.000000042 -0.000000098 14 6 0.000000790 -0.000001317 -0.000000999 15 6 0.000002367 -0.000001065 -0.000001200 16 6 0.000000394 -0.000001680 -0.000001113 17 6 -0.000000374 -0.000002653 -0.000001695 18 6 -0.000000044 -0.000001467 -0.000001087 19 6 -0.000000070 0.000001253 0.000000685 20 6 -0.000000018 -0.000000793 -0.000000565 21 6 -0.000000727 -0.000001251 -0.000000559 22 6 -0.000000551 -0.000000663 -0.000000255 23 6 -0.000000057 0.000000562 0.000000342 24 6 0.000000716 0.000000965 0.000000567 25 6 0.000000844 0.000000233 0.000000072 26 6 0.000000477 0.000000277 0.000000131 27 6 0.000001331 0.000001389 0.000000572 28 6 0.000001461 0.000001820 0.000000817 29 6 0.000001201 0.000001061 0.000000443 30 6 0.000000596 -0.000000077 -0.000000200 31 6 0.000000107 -0.000000366 -0.000000318 32 1 -0.000003024 0.000003085 0.000002670 33 1 -0.000002278 0.000000793 0.000001037 34 1 0.000000531 0.000000420 0.000000266 35 1 0.000000349 -0.000001931 -0.000001367 36 1 -0.000000728 -0.000003316 -0.000001990 37 1 -0.000001407 -0.000002055 -0.000001055 38 1 -0.000001333 -0.000000910 -0.000000357 39 1 0.000001300 0.000001840 0.000000901 40 1 0.000001299 0.000000651 0.000000117 41 1 0.000001517 0.000001965 0.000000960 42 1 0.000001446 0.000001382 0.000000612 43 1 0.000000219 -0.000000653 -0.000000459 44 1 -0.000001860 -0.000000995 -0.000000291 45 1 -0.000001736 -0.000000666 -0.000000025 46 1 0.000002760 -0.000000369 -0.000000855 47 1 0.000002773 -0.000001894 -0.000001851 48 1 0.000002668 -0.000000852 -0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000001387 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 0.000000039 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= -8.46D-11 DEPred=-5.51D-12 R= 1.53D+01 Trust test= 1.53D+01 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00248 0.00316 0.00347 0.00471 0.00766 Eigenvalues --- 0.00874 0.00998 0.01485 0.01601 0.01654 Eigenvalues --- 0.01810 0.01906 0.02045 0.02064 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02179 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02306 0.02441 Eigenvalues --- 0.02489 0.02605 0.03192 0.03469 0.04603 Eigenvalues --- 0.04821 0.04873 0.05163 0.05527 0.05550 Eigenvalues --- 0.05642 0.06049 0.06488 0.06701 0.06956 Eigenvalues --- 0.07540 0.08480 0.08496 0.09423 0.12521 Eigenvalues --- 0.15083 0.15648 0.15771 0.15913 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16017 Eigenvalues --- 0.16028 0.16055 0.16139 0.16913 0.18447 Eigenvalues --- 0.19402 0.20206 0.20945 0.22018 0.22140 Eigenvalues --- 0.22680 0.22990 0.23432 0.23674 0.23937 Eigenvalues --- 0.24429 0.24749 0.24928 0.24975 0.25036 Eigenvalues --- 0.25179 0.25493 0.25772 0.25855 0.27256 Eigenvalues --- 0.28204 0.29472 0.30210 0.30381 0.30502 Eigenvalues --- 0.31693 0.33370 0.34405 0.34465 0.34541 Eigenvalues --- 0.34656 0.34702 0.34954 0.34987 0.35316 Eigenvalues --- 0.35361 0.35388 0.35422 0.35438 0.35463 Eigenvalues --- 0.35726 0.35947 0.36008 0.36560 0.37147 Eigenvalues --- 0.40285 0.41301 0.42151 0.42300 0.42417 Eigenvalues --- 0.43052 0.43891 0.45373 0.46218 0.46552 Eigenvalues --- 0.46734 0.46966 0.47044 0.47168 0.47438 Eigenvalues --- 0.47875 0.47958 0.49115 0.50059 0.52237 Eigenvalues --- 0.52937 0.54123 0.54387 0.55896 0.59412 Eigenvalues --- 0.64332 0.67474 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.84345878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47921164D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 -0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 -0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 -0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 -0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83546 0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 -0.00000 0.00000 0.00000 0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 0.00000 0.00000 -0.01047 D11 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 -0.00000 -0.00000 -3.05314 D13 0.09609 0.00000 0.00000 -0.00000 -0.00000 0.09609 D14 -1.55950 0.00000 0.00000 0.00001 0.00001 -1.55950 D15 2.58406 0.00000 0.00000 0.00001 0.00001 2.58407 D16 0.53484 0.00000 0.00000 0.00001 0.00001 0.53485 D17 1.47346 0.00000 0.00000 0.00001 0.00001 1.47347 D18 -0.66616 0.00000 0.00000 0.00001 0.00001 -0.66615 D19 -2.71538 0.00000 0.00000 0.00001 0.00001 -2.71537 D20 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12923 D22 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D26 -0.00869 -0.00000 0.00000 -0.00000 -0.00000 -0.00869 D27 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D28 0.01489 -0.00000 0.00000 0.00000 0.00000 0.01489 D29 -3.13816 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.738990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981725 6.703364 2 9 0 -2.019127 10.795477 2.824706 3 9 0 2.458115 9.483332 0.049529 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084605 11.154929 5.098721 6 7 0 2.103596 10.869119 5.935399 7 7 0 2.711638 12.476452 4.463111 8 7 0 -0.528919 7.361613 6.475421 9 7 0 3.815432 4.270356 11.915542 10 6 0 3.051745 11.688499 5.515754 11 6 0 1.465370 12.105480 4.226610 12 6 0 -0.144993 10.402893 5.142850 13 6 0 -0.085087 9.167211 4.201970 14 6 0 -1.387787 8.320199 4.370313 15 6 0 -1.375310 7.097881 3.445199 16 6 0 -1.519083 7.872600 5.797875 17 6 0 -2.201534 7.295843 8.059983 18 6 0 -0.887850 7.036259 7.763464 19 6 0 3.017118 4.742020 11.213142 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089547 6.420105 10.051926 22 6 0 0.857737 5.856867 10.892159 23 6 0 2.035653 5.320760 10.350527 24 6 0 2.253383 5.355751 8.965933 25 6 0 1.296603 5.918263 8.134722 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200302 9.326771 2.029631 28 6 0 1.345778 9.805293 0.735367 29 6 0 0.387848 10.604200 0.126934 30 6 0 -0.755476 10.928777 0.851346 31 6 0 -0.898596 10.448953 2.144233 32 1 0 4.022038 11.722468 5.992456 33 1 0 0.810980 12.491651 3.458173 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243421 8.954069 4.123285 36 1 0 -2.739599 7.103067 8.977560 37 1 0 -0.985834 6.854459 10.483511 38 1 0 0.697932 5.836721 11.965260 39 1 0 3.166173 4.940318 8.551262 40 1 0 1.456526 5.940782 7.062116 41 1 0 1.970602 8.710542 2.476552 42 1 0 0.536257 10.961495 -0.886371 43 1 0 -1.537081 11.549958 0.426747 44 1 0 -0.973301 11.057944 4.870497 45 1 0 -0.280343 10.077082 6.175393 46 1 0 -0.495809 6.482831 3.648752 47 1 0 -2.271326 6.491204 3.599227 48 1 0 -1.345524 7.410959 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241398 4.795003 0.000000 5 N 5.412412 3.864389 5.493188 2.824620 0.000000 6 N 5.910257 5.165141 6.057191 3.048399 1.349096 7 N 7.602414 5.281116 5.338796 4.407891 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346034 9 N 9.345298 12.619928 13.031489 8.923524 10.065973 10 C 7.191938 5.809731 5.924085 3.986395 2.080445 11 C 6.560650 3.977834 5.030826 3.744492 1.345030 12 C 4.052732 3.006708 5.793418 2.422943 1.442018 13 C 4.016825 2.878996 4.879608 1.404568 2.474543 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649434 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247552 17 C 1.715163 6.299907 9.521807 4.943126 5.870292 18 C 2.541923 6.308948 8.757194 4.029345 5.287237 19 C 8.184715 11.505389 12.141614 7.890482 9.068967 20 C 3.980243 7.582666 9.428238 4.687316 5.980281 21 C 4.700863 8.666018 10.766703 6.000062 6.952081 22 C 6.075454 9.886861 11.544484 6.878647 7.853971 23 C 6.760070 10.151441 11.118276 6.680706 7.907180 24 C 6.290420 9.249845 9.827569 5.533098 7.067661 25 C 4.973107 7.935839 8.912305 4.403717 6.056808 26 C 5.254105 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620508 2.355493 4.945424 5.050489 30 C 6.924629 2.347068 3.613778 4.796094 4.634354 31 C 5.592079 1.355991 4.072803 3.683832 3.627739 32 H 7.984314 6.884013 6.540487 4.705183 3.122399 33 H 6.735179 3.359731 4.835483 4.234700 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226005 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211837 10.601493 6.004568 6.788779 37 H 4.427233 8.675056 11.297776 6.503502 7.195604 38 H 6.777359 10.748088 12.584938 7.897607 8.693803 39 H 7.115854 9.693485 9.665391 5.728353 7.407722 40 H 4.910986 7.321466 7.920178 3.569738 5.583957 41 H 6.562220 4.515097 2.593322 2.247236 3.692667 42 H 8.885880 4.508840 2.598926 5.990174 6.013271 43 H 7.365882 2.559652 4.513849 5.766150 5.371837 44 H 4.112568 2.312553 6.123378 3.364487 2.072793 45 H 3.470337 3.842729 6.736312 2.720304 2.045498 46 H 4.222266 4.647414 5.539231 2.601402 5.140878 47 H 3.518842 4.380668 6.627277 3.931908 5.938105 48 H 4.645735 3.477142 4.927389 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418638 6.380610 0.000000 9 N 9.068415 11.139887 7.617360 0.000000 10 C 1.321541 1.358160 5.697724 9.826970 0.000000 11 C 2.203607 1.321642 5.615925 11.226381 2.086229 12 C 2.429332 3.594723 3.342534 9.958028 3.465685 13 C 3.269801 4.340615 2.936963 9.934406 4.233513 14 C 4.597417 5.838522 2.467392 10.020240 5.689194 15 C 5.703167 6.831421 3.157242 10.328863 6.705206 16 C 4.703386 6.393438 1.304071 8.880262 5.960969 17 C 5.984672 7.994714 2.304952 7.760334 7.305167 18 C 5.194361 7.310563 1.376132 6.856445 6.497380 19 C 8.138209 10.270233 6.471681 1.163244 8.984153 20 C 5.559813 7.790018 2.454844 5.389723 6.779436 21 C 6.445882 8.704070 3.724362 4.831495 7.628928 22 C 7.158513 9.412147 4.867715 3.508887 8.229662 23 C 7.090999 9.290993 5.075289 2.592341 8.059502 24 C 6.293155 8.437404 4.238790 3.509739 7.255675 25 C 5.477156 7.648065 2.858158 4.832670 6.575343 26 C 3.964578 4.233876 4.395560 11.256471 4.548120 27 C 4.295323 4.257517 5.159176 11.407781 4.599854 28 C 5.361562 4.785054 6.514160 12.717351 5.413769 29 C 6.062363 5.263816 7.187358 13.814383 6.108309 30 C 5.833134 5.240326 6.663798 13.698328 6.068675 31 C 4.854137 4.745708 5.331747 12.485015 5.339366 32 H 2.100447 2.150474 6.321513 9.521533 1.081604 33 H 3.231117 2.150031 6.100525 12.171422 3.146382 34 H 3.231084 4.974771 1.877824 8.086145 4.341707 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847951 8.886479 3.348828 7.721685 8.157816 37 H 6.807892 9.029026 4.065803 5.637417 8.021757 38 H 7.978731 10.218771 5.828275 3.489238 9.021079 39 H 6.566771 8.585621 4.881136 3.491242 7.400361 40 H 5.096734 7.144586 2.510969 5.648938 6.162159 41 H 4.079309 4.321762 4.904913 10.593072 4.390199 42 H 7.000117 5.970288 8.263761 14.812607 6.916894 43 H 6.638021 5.933148 7.425974 14.616238 6.853796 44 H 3.261437 3.969497 4.054148 10.892014 4.124919 45 H 2.523507 4.200100 2.743278 9.134700 3.759601 46 H 5.587950 6.846487 2.960306 9.582362 6.570375 47 H 6.615420 7.835778 3.473628 10.542385 7.682450 48 H 6.030449 6.810521 4.158381 11.272826 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412311 2.952891 2.505849 1.501838 2.481118 17 C 7.160554 4.732102 4.781802 3.914735 4.692341 18 C 6.613923 4.330551 4.227248 3.662228 4.346127 19 C 10.268403 8.882167 8.852262 8.889931 9.229542 20 C 7.312351 5.297712 5.226335 4.916486 5.464770 21 C 8.287072 6.321764 6.462863 6.129968 6.764718 22 C 9.156633 7.397728 7.523691 7.324266 7.872981 23 C 9.157511 7.596262 7.556288 7.515288 7.904201 24 C 8.284986 6.770658 6.533836 6.570069 6.832345 25 C 7.320073 5.580448 5.285004 5.210184 5.524694 26 C 3.187390 2.502702 1.520221 2.534739 3.001855 27 C 3.552210 3.558088 2.529177 3.631829 3.688570 28 C 4.182575 4.690994 3.804189 4.784424 4.698679 29 C 4.496914 5.048154 4.346782 5.135738 5.139443 30 C 4.208229 4.366492 3.844374 4.425791 4.667765 31 C 3.559313 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522509 4.802873 5.820033 34 H 4.350576 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079445 5.685582 5.840667 4.953336 5.698099 37 H 8.528214 6.466920 6.754104 6.299297 7.053281 38 H 9.988644 8.252620 8.483747 8.258396 8.858910 39 H 8.540192 7.240222 6.881399 7.045742 7.166032 40 H 6.785548 5.114575 4.578957 4.582308 4.737115 41 H 3.852735 3.801176 2.722401 3.875239 3.838499 42 H 5.321140 6.093246 5.431090 6.189597 6.110982 43 H 4.874656 5.049287 4.694473 5.099544 5.381284 44 H 2.731124 1.090579 2.193336 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717579 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577051 8.976825 8.524915 12.813361 9.496712 30 C 5.864424 8.200838 7.933888 12.644179 9.045525 31 C 4.513502 6.829044 6.574370 11.408200 7.713343 32 H 6.750064 7.912176 7.014558 8.774513 7.084406 33 H 5.677943 7.566261 7.154219 11.183174 8.003302 34 H 2.417685 4.136963 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747041 2.727876 4.584582 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631273 2.673415 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763863 8.638426 13.543821 9.826003 44 H 3.362190 5.082792 4.954846 9.800178 6.064189 45 H 2.556704 3.870135 3.483911 8.044567 4.413733 46 H 2.756316 4.798900 4.170232 8.520040 5.051936 47 H 2.703365 4.533283 4.421760 9.433928 5.597708 48 H 3.435156 5.727178 5.397663 10.191035 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969128 9.001199 8.951522 7.851816 6.651569 27 C 8.629578 9.523759 9.272715 8.061654 6.992805 28 C 10.015883 10.908193 10.631946 9.400233 8.358341 29 C 10.781466 11.774890 11.625483 10.447695 9.322473 30 C 10.267534 11.364183 11.378695 10.293609 9.075453 31 C 8.911666 10.034848 10.111946 9.078066 7.825088 32 H 7.842160 8.271950 7.995022 7.246019 6.760628 33 H 9.008451 9.964271 10.021280 9.128911 8.081792 34 H 5.033256 5.923275 5.770245 4.663023 3.473503 35 H 6.797715 8.063963 8.383911 7.524651 6.151383 36 H 2.939979 4.261401 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177812 8.955689 8.572884 7.310722 6.345548 42 H 11.860110 12.841120 12.662305 11.464763 10.363032 43 H 11.002492 12.152008 12.249440 11.209529 9.957843 44 H 7.009834 8.164822 8.485271 7.726519 6.497996 45 H 5.332672 6.430655 6.739301 6.041345 4.860195 46 H 6.416356 7.395328 7.257583 6.091042 4.863682 47 H 6.811941 7.961174 8.093211 7.110822 5.799059 48 H 7.819024 8.911514 8.890393 7.765933 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422688 6.202815 6.990151 7.062974 33 H 3.023754 3.494105 3.862150 3.852099 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061356 4.101102 36 H 7.271916 8.291043 9.587808 10.018604 9.198269 37 H 8.272818 9.075218 10.448451 11.099830 10.460962 38 H 9.976796 10.542748 11.928108 12.766008 12.310992 39 H 8.078127 8.101683 9.384563 10.524635 10.513309 40 H 5.842192 6.070953 7.414476 8.425336 8.267207 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955805 4.027121 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685965 4.787275 5.492698 5.259215 47 H 4.009713 4.749344 5.680521 6.003729 5.435136 48 H 2.665282 3.207411 3.967532 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969357 4.922949 0.000000 35 H 2.821326 7.100269 4.720829 3.481762 0.000000 36 H 7.828065 8.716046 8.491589 5.176623 5.218849 37 H 9.081385 8.303365 9.184870 5.562236 6.814862 38 H 10.966958 9.020315 10.801454 6.945579 8.936777 39 H 9.376429 7.299147 9.407928 4.962585 8.061071 40 H 7.075011 6.415131 7.504600 2.705066 5.604127 41 H 3.371173 5.063760 4.074934 3.175280 4.530897 42 H 3.392059 7.749066 4.614316 6.934011 6.070669 43 H 2.137670 7.868335 3.948382 6.553170 4.571866 44 H 2.794453 5.162732 2.689579 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551382 3.053846 46 H 4.260978 7.304635 6.152230 2.619819 3.063715 47 H 4.434543 8.526436 6.747286 3.867971 2.518158 48 H 3.081186 7.766450 5.620254 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324948 0.000000 38 H 4.727219 2.463015 0.000000 39 H 6.303757 4.963535 4.307103 0.000000 40 H 4.756816 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734812 9.995705 7.248867 5.381750 42 H 11.086742 12.184364 13.836686 11.499563 9.446317 43 H 9.712739 11.112609 13.068039 11.481101 9.189813 44 H 5.968989 7.012514 8.966039 8.252794 6.073928 45 H 4.769156 5.426130 7.242944 6.626429 4.572960 46 H 5.815108 6.862373 8.426552 6.310631 3.969444 47 H 5.433242 7.012689 8.901424 7.516268 5.117758 48 H 6.732370 8.112310 9.908608 8.019870 5.635957 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506312 0.000000 45 H 4.540441 7.163626 6.065945 1.773425 0.000000 46 H 3.524193 6.456852 6.094370 4.759445 4.398747 47 H 4.917298 6.927237 6.016207 4.914887 4.843466 48 H 3.562546 5.190041 4.588580 4.421625 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594762273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050787991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000020 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2935 2775. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000225 -0.000003080 -0.000001950 2 9 -0.000000467 -0.000001509 -0.000000901 3 9 0.000002250 0.000002843 0.000001338 4 8 0.000000658 0.000000776 0.000000461 5 7 -0.000002132 0.000000718 0.000001014 6 7 -0.000002312 0.000001426 0.000001403 7 7 -0.000002714 0.000002183 0.000002101 8 7 0.000000360 -0.000000882 -0.000000867 9 7 0.000000039 0.000001753 0.000001128 10 6 -0.000002770 0.000002421 0.000002094 11 6 -0.000002404 0.000001133 0.000001322 12 6 -0.000001382 -0.000000294 0.000000081 13 6 0.000000026 -0.000000143 -0.000000172 14 6 0.000000796 -0.000001212 -0.000001001 15 6 0.000002327 -0.000001084 -0.000001244 16 6 0.000000446 -0.000001688 -0.000001189 17 6 -0.000000430 -0.000002684 -0.000001645 18 6 0.000000044 -0.000001536 -0.000000819 19 6 0.000000061 0.000001185 0.000000808 20 6 -0.000000003 -0.000000807 -0.000000492 21 6 -0.000000790 -0.000001245 -0.000000707 22 6 -0.000000892 -0.000000532 -0.000000214 23 6 0.000000128 0.000000462 0.000000373 24 6 0.000000787 0.000000980 0.000000424 25 6 0.000000652 0.000000392 0.000000007 26 6 0.000000614 0.000000254 -0.000000015 27 6 0.000001126 0.000001406 0.000000727 28 6 0.000001533 0.000001754 0.000000869 29 6 0.000001224 0.000001068 0.000000378 30 6 0.000000423 -0.000000035 -0.000000067 31 6 0.000000267 -0.000000471 -0.000000300 32 1 -0.000003056 0.000003054 0.000002674 33 1 -0.000002294 0.000000824 0.000001014 34 1 0.000000587 0.000000493 0.000000107 35 1 0.000000405 -0.000001982 -0.000001344 36 1 -0.000000774 -0.000003304 -0.000001990 37 1 -0.000001343 -0.000002137 -0.000001059 38 1 -0.000001335 -0.000000948 -0.000000275 39 1 0.000001382 0.000001839 0.000000882 40 1 0.000001342 0.000000656 0.000000148 41 1 0.000001497 0.000001989 0.000000932 42 1 0.000001459 0.000001399 0.000000549 43 1 0.000000209 -0.000000631 -0.000000477 44 1 -0.000001838 -0.000001019 -0.000000196 45 1 -0.000001717 -0.000000674 -0.000000071 46 1 0.000002770 -0.000000366 -0.000000857 47 1 0.000002798 -0.000001875 -0.000001845 48 1 0.000002667 -0.000000867 -0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001388 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 0.000000033 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 16 106 DE= 6.87D-11 DEPred=-9.74D-12 R=-7.05D+00 Trust test=-7.05D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00257 0.00308 0.00323 0.00442 0.00782 Eigenvalues --- 0.00872 0.00996 0.01489 0.01601 0.01654 Eigenvalues --- 0.01810 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02179 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02238 0.02243 0.02287 0.02305 0.02442 Eigenvalues --- 0.02489 0.02601 0.03191 0.03471 0.04603 Eigenvalues --- 0.04816 0.04863 0.05163 0.05531 0.05553 Eigenvalues --- 0.05641 0.06048 0.06461 0.06706 0.06954 Eigenvalues --- 0.07608 0.08484 0.08494 0.09431 0.12536 Eigenvalues --- 0.15160 0.15659 0.15784 0.15918 0.15993 Eigenvalues --- 0.15999 0.16002 0.16004 0.16006 0.16017 Eigenvalues --- 0.16028 0.16055 0.16140 0.16952 0.18437 Eigenvalues --- 0.19404 0.20226 0.20911 0.22021 0.22140 Eigenvalues --- 0.22666 0.22992 0.23434 0.23673 0.23942 Eigenvalues --- 0.24440 0.24748 0.24922 0.24976 0.25040 Eigenvalues --- 0.25180 0.25500 0.25769 0.25856 0.27314 Eigenvalues --- 0.28166 0.29477 0.30212 0.30394 0.30504 Eigenvalues --- 0.31764 0.33373 0.34406 0.34469 0.34545 Eigenvalues --- 0.34657 0.34709 0.34974 0.34996 0.35312 Eigenvalues --- 0.35361 0.35389 0.35418 0.35436 0.35464 Eigenvalues --- 0.35726 0.35947 0.36011 0.36583 0.37144 Eigenvalues --- 0.40311 0.41298 0.42165 0.42321 0.42422 Eigenvalues --- 0.43086 0.43850 0.45372 0.46234 0.46578 Eigenvalues --- 0.46721 0.46966 0.47042 0.47174 0.47446 Eigenvalues --- 0.47876 0.47958 0.49140 0.50034 0.52254 Eigenvalues --- 0.52947 0.54113 0.54378 0.55926 0.59407 Eigenvalues --- 0.64411 0.67555 1.26351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.97922372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57378634D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 -0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 -0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -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 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.549389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981722 6.703363 2 9 0 -2.019125 10.795486 2.824709 3 9 0 2.458102 9.483316 0.049519 4 8 0 1.048857 8.394396 4.501522 5 7 0 1.084613 11.154926 5.098722 6 7 0 2.103597 10.869117 5.935408 7 7 0 2.711660 12.476431 4.463108 8 7 0 -0.528919 7.361619 6.475423 9 7 0 3.815437 4.270368 11.915545 10 6 0 3.051754 11.688487 5.515761 11 6 0 1.465390 12.105466 4.226603 12 6 0 -0.144989 10.402897 5.142850 13 6 0 -0.085088 9.167214 4.201969 14 6 0 -1.387789 8.320205 4.370315 15 6 0 -1.375317 7.097888 3.445200 16 6 0 -1.519084 7.872604 5.797877 17 6 0 -2.201537 7.295838 8.059981 18 6 0 -0.887851 7.036259 7.763464 19 6 0 3.017122 4.742030 11.213145 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089564 6.420072 10.051923 22 6 0 0.857721 5.856837 10.892157 23 6 0 2.035656 5.320767 10.350530 24 6 0 2.253403 5.355793 8.965939 25 6 0 1.296621 5.918301 8.134727 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200294 9.326765 2.029626 28 6 0 1.345768 9.805284 0.735361 29 6 0 0.387839 10.604194 0.126930 30 6 0 -0.755480 10.928778 0.851345 31 6 0 -0.898598 10.448957 2.144233 32 1 0 4.022045 11.722452 5.992469 33 1 0 0.811007 12.491635 3.458160 34 1 0 0.855568 7.946884 5.349864 35 1 0 -2.243422 8.954077 4.123290 36 1 0 -2.739604 7.103059 8.977557 37 1 0 -0.985867 6.854396 10.483507 38 1 0 0.697901 5.836664 11.965255 39 1 0 3.166207 4.940389 8.551270 40 1 0 1.456558 5.940845 7.062124 41 1 0 1.970594 8.710533 2.476545 42 1 0 0.536246 10.961487 -0.886377 43 1 0 -1.537084 11.549962 0.426747 44 1 0 -0.973295 11.057952 4.870498 45 1 0 -0.280340 10.077085 6.175392 46 1 0 -0.495816 6.482836 3.648749 47 1 0 -2.271333 6.491211 3.599232 48 1 0 -1.345535 7.410965 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412420 3.864391 5.493196 2.824616 0.000000 6 N 5.910260 5.165143 6.057211 3.048401 1.349096 7 N 7.602422 5.281122 5.338801 4.407879 2.190356 8 N 2.553866 5.228754 7.397036 2.729889 4.346030 9 N 9.345299 12.619928 13.031492 8.923525 10.065964 10 C 7.191942 5.809735 5.924104 3.986391 2.080445 11 C 6.560661 3.977838 5.030823 3.744479 1.345030 12 C 4.052741 3.006707 5.793421 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900253 2.441304 3.831318 15 C 3.744719 3.804173 5.649427 2.945059 5.024435 16 C 1.735699 4.199167 7.173285 2.923546 4.247552 17 C 1.715163 6.299912 9.521807 4.943129 5.870299 18 C 2.541923 6.308951 8.757194 4.029347 5.287238 19 C 8.184716 11.505389 12.141617 7.890483 9.068959 20 C 3.980243 7.582668 9.428239 4.687318 5.980279 21 C 4.700862 8.666030 10.766716 6.000076 6.952104 22 C 6.075454 9.886871 11.544496 6.878660 7.853988 23 C 6.760071 10.151442 11.118278 6.680708 7.907173 24 C 6.290422 9.249836 9.827559 5.533088 7.067630 25 C 4.973109 7.935830 8.912293 4.403704 6.056775 26 C 5.254107 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351045 2.646226 3.574199 28 C 7.602111 4.082693 1.345856 4.032708 4.574785 29 C 7.847050 3.620508 2.355493 4.945423 5.050496 30 C 6.924631 2.347068 3.613778 4.796094 4.634360 31 C 5.592083 1.355991 4.072803 3.683832 3.627743 32 H 7.984315 6.884018 6.540513 4.705181 3.122399 33 H 6.735194 3.359736 4.835467 4.234684 2.133798 34 H 4.082475 4.770199 5.746512 0.978423 3.225999 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211841 10.601492 6.004572 6.788788 37 H 4.427231 8.675079 11.297798 6.503525 7.195649 38 H 6.777358 10.748104 12.584958 7.897625 8.693834 39 H 7.115856 9.693468 9.665370 5.728332 7.407672 40 H 4.910990 7.321447 7.920153 3.569707 5.583899 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013279 43 H 7.365884 2.559652 4.513849 5.766150 5.371842 44 H 4.112580 2.312553 6.123381 3.364487 2.072794 45 H 3.470346 3.842727 6.736315 2.720303 2.045497 46 H 4.222262 4.647414 5.539221 2.601403 5.140876 47 H 3.518832 4.380670 6.627270 3.931909 5.938104 48 H 4.645729 3.477142 4.927383 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418631 6.380601 0.000000 9 N 9.068402 11.139866 7.617361 0.000000 10 C 1.321541 1.358160 5.697715 9.826949 0.000000 11 C 2.203607 1.321642 5.615919 11.226366 2.086229 12 C 2.429331 3.594723 3.342533 9.958026 3.465685 13 C 3.269805 4.340611 2.936964 9.934408 4.233514 14 C 4.597417 5.838519 2.467393 10.020242 5.689193 15 C 5.703170 6.831416 3.157245 10.328869 6.705205 16 C 4.703384 6.393435 1.304071 8.880263 5.960965 17 C 5.984674 7.994720 2.304952 7.760336 7.305169 18 C 5.194357 7.310561 1.376132 6.856446 6.497375 19 C 8.138196 10.270213 6.471682 1.163244 8.984133 20 C 5.559807 7.790010 2.454844 5.389724 6.779426 21 C 6.445902 8.704091 3.724365 4.831495 7.628948 22 C 7.158528 9.412162 4.867718 3.508887 8.229675 23 C 7.090987 9.290976 5.075291 2.592341 8.059485 24 C 6.293115 8.437356 4.238788 3.509740 7.255626 25 C 5.477115 7.648019 2.858155 4.832671 6.575296 26 C 3.964587 4.233876 4.395560 11.256472 4.548128 27 C 4.295339 4.257517 5.159175 11.407783 4.599866 28 C 5.361580 4.785059 6.514159 12.717354 5.413785 29 C 6.062378 5.263825 7.187358 13.814385 6.108325 30 C 5.833145 5.240336 6.663798 13.698330 6.068688 31 C 4.854145 4.745713 5.331747 12.485016 5.339374 32 H 2.100447 2.150474 6.321502 9.521506 1.081604 33 H 3.231117 2.150031 6.100521 12.171409 3.146382 34 H 3.231081 4.974757 1.877824 8.086146 4.341699 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847953 8.886487 3.348829 7.721689 8.157819 37 H 6.807935 9.029074 4.065810 5.637416 8.021802 38 H 7.978761 10.218804 5.828279 3.489238 9.021110 39 H 6.566711 8.585547 4.881132 3.491243 7.400287 40 H 5.096666 7.144511 2.510963 5.648938 6.162083 41 H 4.079326 4.321758 4.904912 10.593075 4.390210 42 H 7.000134 5.970299 8.263760 14.812609 6.916913 43 H 6.638031 5.933159 7.425974 14.616239 6.853808 44 H 3.261435 3.969501 4.054150 10.892012 4.124919 45 H 2.523502 4.200100 2.743277 9.134698 3.759598 46 H 5.587952 6.846478 2.960311 9.582371 6.570372 47 H 6.615421 7.835774 3.473628 10.542390 7.682449 48 H 6.030456 6.810519 4.158384 11.272833 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501838 2.481117 17 C 7.160563 4.732110 4.781806 3.914735 4.692337 18 C 6.613923 4.330556 4.227250 3.662228 4.346128 19 C 10.268390 8.882165 8.852263 8.889933 9.229548 20 C 7.312347 5.297715 5.226337 4.916487 5.464772 21 C 8.287095 6.321786 6.462877 6.129973 6.764716 22 C 9.156650 7.397745 7.523703 7.324270 7.872981 23 C 9.157501 7.596262 7.556289 7.515290 7.904206 24 C 8.284948 6.770640 6.533826 6.570067 6.832354 25 C 7.320036 5.580428 5.284992 5.210182 5.524702 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552205 3.558090 2.529177 3.631826 3.688565 28 C 4.182574 4.690997 3.804189 4.784421 4.698673 29 C 4.496916 5.048156 4.346782 5.135736 5.139438 30 C 4.208233 4.366493 3.844374 4.425790 4.667762 31 C 3.559316 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157875 6.593404 7.550278 33 H 1.080671 2.848673 3.522501 4.802870 5.820025 34 H 4.350563 2.660070 1.921380 2.476194 3.053750 35 H 4.867978 2.746271 2.170259 1.093125 2.158437 36 H 8.079456 5.685591 5.840671 4.953335 5.698094 37 H 8.528261 6.466959 6.754128 6.299306 7.053277 38 H 9.988676 8.252646 8.483764 8.258402 8.858908 39 H 8.540132 7.240190 6.881380 7.045738 7.166044 40 H 6.785484 5.114535 4.578932 4.582303 4.737130 41 H 3.852726 3.801179 2.722402 3.875236 3.838494 42 H 5.321143 6.093248 5.431090 6.189596 6.110977 43 H 4.874663 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813760 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982826 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695977 29 C 6.577050 8.976826 8.524917 12.813363 9.496714 30 C 5.864424 8.200840 7.933890 12.644180 9.045526 31 C 4.513503 6.829048 6.574373 11.408201 7.713345 32 H 6.750059 7.912174 7.014550 8.774488 7.084393 33 H 5.677944 7.566274 7.154222 11.183163 8.003301 34 H 2.417686 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611521 2.942011 37 H 4.824540 2.747034 2.727877 4.584581 2.163028 38 H 6.862698 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766226 4.026585 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843388 42 H 7.644922 10.048372 9.604958 13.828768 10.569448 43 H 6.509403 8.763866 8.638428 13.543822 9.826005 44 H 3.362195 5.082803 4.954852 9.800177 6.064192 45 H 2.556705 3.870144 3.483915 8.044565 4.413735 46 H 2.756317 4.798898 4.170233 8.520049 5.051940 47 H 2.703362 4.533275 4.421757 9.433932 5.597707 48 H 3.435156 5.727175 5.397663 10.191042 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969141 9.001210 8.951524 7.851807 6.651558 27 C 8.629591 9.523771 9.272717 8.061643 6.992793 28 C 10.015896 10.908205 10.631948 9.400223 8.358329 29 C 10.781479 11.774902 11.625485 10.447686 9.322462 30 C 10.267547 11.364195 11.378697 10.293599 9.075442 31 C 8.911679 10.034859 10.111947 9.078056 7.825078 32 H 7.842177 8.271961 7.994999 7.245963 6.760575 33 H 9.008476 9.964289 10.021272 9.128877 8.081759 34 H 5.033269 5.923286 5.770247 4.663014 3.473491 35 H 6.797719 8.063966 8.383912 7.524649 6.151379 36 H 2.939974 4.261398 5.278705 5.289914 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177825 8.955702 8.572886 7.310711 6.345535 42 H 11.860123 12.841132 12.662307 11.464753 10.363021 43 H 11.002504 12.152019 12.249441 11.209519 9.957833 44 H 7.009856 8.164839 8.485271 7.726502 6.497978 45 H 5.332695 6.430673 6.739301 6.041325 4.860173 46 H 6.416356 7.395329 7.257590 6.091054 4.863694 47 H 6.811931 7.961167 8.093215 7.110834 5.799072 48 H 7.819025 8.911516 8.890399 7.765942 6.489648 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515601 5.422704 6.202836 6.990172 7.062989 33 H 3.023743 3.494089 3.862135 3.852090 3.419340 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291044 9.587809 10.018605 9.198271 37 H 8.272841 9.075241 10.448474 11.099853 10.460985 38 H 9.976814 10.542767 11.928127 12.766027 12.311009 39 H 8.078108 8.101663 9.384543 10.524615 10.513291 40 H 5.842168 6.070927 7.414451 8.425313 8.267186 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685957 4.787267 5.492691 5.259211 47 H 4.009712 4.749339 5.680515 6.003725 5.435135 48 H 2.665281 3.207407 3.967527 4.284911 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375221 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969349 4.922936 0.000000 35 H 2.821327 7.100269 4.720832 3.481762 0.000000 36 H 7.828068 8.716046 8.491604 5.176627 5.218848 37 H 9.081408 8.303408 9.184918 5.562257 6.814871 38 H 10.966975 9.020345 10.801487 6.945595 8.936782 39 H 9.376411 7.299062 9.407873 4.962566 8.061066 40 H 7.074990 6.415050 7.504542 2.705035 5.604121 41 H 3.371173 5.063776 4.074916 3.175280 4.530895 42 H 3.392059 7.749089 4.614309 6.934010 6.070668 43 H 2.137670 7.868349 3.948384 6.553170 4.571866 44 H 2.794454 5.162732 2.689588 3.640505 2.568624 45 H 4.095213 4.609904 3.795318 2.551380 3.053844 46 H 4.260976 7.304633 6.152217 2.619822 3.063714 47 H 4.434543 8.526434 6.747282 3.867972 2.518159 48 H 3.081185 7.766455 5.620246 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324933 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303766 4.963535 4.307103 0.000000 40 H 4.756827 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734834 9.995724 7.248845 5.381722 42 H 11.086743 12.184387 13.836705 11.499544 9.446295 43 H 9.712742 11.112632 13.068057 11.481083 9.189794 44 H 5.969000 7.012553 8.966065 8.252765 6.073894 45 H 4.769166 5.426172 7.242972 6.626397 4.572919 46 H 5.815105 6.862369 8.426552 6.310647 3.969464 47 H 5.433232 7.012672 8.901412 7.516287 5.117783 48 H 6.732365 8.112309 9.908609 8.019881 5.635969 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952279 4.506312 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524184 6.456844 6.094366 4.759447 4.398747 47 H 4.917292 6.927233 6.016207 4.914889 4.843464 48 H 3.562542 5.190035 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593937292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049963124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000021 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3497 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2952 891. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000254 -0.000003110 -0.000001949 2 9 -0.000000472 -0.000001524 -0.000000880 3 9 0.000002190 0.000002867 0.000001382 4 8 0.000000669 0.000000811 0.000000251 5 7 -0.000002047 0.000000832 0.000000799 6 7 -0.000002164 0.000001430 0.000001591 7 7 -0.000002997 0.000002318 0.000002170 8 7 0.000000477 -0.000000974 -0.000000552 9 7 -0.000000023 0.000001796 0.000001073 10 6 -0.000002704 0.000002170 0.000002050 11 6 -0.000002327 0.000001216 0.000001259 12 6 -0.000001520 -0.000000509 0.000000062 13 6 0.000000245 -0.000000061 -0.000000060 14 6 0.000000784 -0.000001364 -0.000000990 15 6 0.000002384 -0.000001032 -0.000001179 16 6 0.000000348 -0.000001635 -0.000001151 17 6 -0.000000374 -0.000002643 -0.000001706 18 6 -0.000000056 -0.000001476 -0.000001046 19 6 0.000000275 0.000001048 0.000000982 20 6 -0.000000018 -0.000000803 -0.000000535 21 6 -0.000000766 -0.000001210 -0.000000684 22 6 -0.000000701 -0.000000596 -0.000000193 23 6 -0.000000191 0.000000636 0.000000250 24 6 0.000000741 0.000000978 0.000000363 25 6 0.000000753 0.000000271 0.000000065 26 6 0.000000473 0.000000273 0.000000171 27 6 0.000001402 0.000001383 0.000000505 28 6 0.000001441 0.000001827 0.000000819 29 6 0.000001212 0.000001054 0.000000459 30 6 0.000000637 -0.000000080 -0.000000246 31 6 0.000000045 -0.000000330 -0.000000336 32 1 -0.000003042 0.000003076 0.000002670 33 1 -0.000002285 0.000000776 0.000001048 34 1 0.000000507 0.000000422 0.000000280 35 1 0.000000338 -0.000001916 -0.000001376 36 1 -0.000000703 -0.000003320 -0.000002007 37 1 -0.000001386 -0.000002056 -0.000001047 38 1 -0.000001306 -0.000000921 -0.000000308 39 1 0.000001339 0.000001809 0.000000916 40 1 0.000001305 0.000000642 0.000000123 41 1 0.000001518 0.000001962 0.000000969 42 1 0.000001440 0.000001377 0.000000629 43 1 0.000000220 -0.000000657 -0.000000454 44 1 -0.000001867 -0.000000976 -0.000000311 45 1 -0.000001740 -0.000000660 0.000000008 46 1 0.000002764 -0.000000372 -0.000000854 47 1 0.000002766 -0.000001898 -0.000001852 48 1 0.000002669 -0.000000848 -0.000001178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000001388 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 0.000000050 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= -6.23D-11 DEPred=-8.55D-12 R= 7.29D+00 Trust test= 7.29D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00246 0.00316 0.00354 0.00488 0.00761 Eigenvalues --- 0.00874 0.01000 0.01490 0.01603 0.01655 Eigenvalues --- 0.01810 0.01906 0.02045 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02179 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02286 0.02308 0.02440 Eigenvalues --- 0.02490 0.02605 0.03193 0.03475 0.04603 Eigenvalues --- 0.04815 0.04878 0.05163 0.05527 0.05549 Eigenvalues --- 0.05642 0.06051 0.06490 0.06701 0.06951 Eigenvalues --- 0.07513 0.08466 0.08503 0.09423 0.12524 Eigenvalues --- 0.15100 0.15634 0.15776 0.15912 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16017 Eigenvalues --- 0.16025 0.16055 0.16141 0.16919 0.18453 Eigenvalues --- 0.19382 0.20199 0.20981 0.22018 0.22143 Eigenvalues --- 0.22687 0.22990 0.23436 0.23675 0.23931 Eigenvalues --- 0.24431 0.24751 0.24923 0.24975 0.25037 Eigenvalues --- 0.25178 0.25486 0.25756 0.25852 0.27266 Eigenvalues --- 0.28145 0.29475 0.30209 0.30385 0.30499 Eigenvalues --- 0.31685 0.33369 0.34407 0.34469 0.34543 Eigenvalues --- 0.34655 0.34712 0.34990 0.34997 0.35313 Eigenvalues --- 0.35361 0.35388 0.35421 0.35438 0.35463 Eigenvalues --- 0.35726 0.35948 0.36008 0.36605 0.37151 Eigenvalues --- 0.40341 0.41314 0.42128 0.42309 0.42429 Eigenvalues --- 0.43068 0.43940 0.45374 0.46195 0.46552 Eigenvalues --- 0.46723 0.46956 0.47012 0.47183 0.47436 Eigenvalues --- 0.47874 0.47951 0.49095 0.50059 0.52218 Eigenvalues --- 0.52949 0.54104 0.54395 0.55898 0.59406 Eigenvalues --- 0.64330 0.67587 1.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.75818636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45977132D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 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2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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0.00000 3.14067 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 -0.00000 -0.00000 -0.00417 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-1.586356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995846 7.981727 6.703364 2 9 0 -2.019127 10.795474 2.824705 3 9 0 2.458118 9.483335 0.049531 4 8 0 1.048860 8.394394 4.501525 5 7 0 1.084603 11.154930 5.098721 6 7 0 2.103595 10.869121 5.935398 7 7 0 2.711633 12.476456 4.463111 8 7 0 -0.528919 7.361611 6.475421 9 7 0 3.815431 4.270352 11.915541 10 6 0 3.051742 11.688504 5.515753 11 6 0 1.465366 12.105482 4.226610 12 6 0 -0.144994 10.402893 5.142850 13 6 0 -0.085086 9.167211 4.201970 14 6 0 -1.387786 8.320198 4.370312 15 6 0 -1.375307 7.097880 3.445199 16 6 0 -1.519082 7.872599 5.797875 17 6 0 -2.201533 7.295846 8.059984 18 6 0 -0.887849 7.036260 7.763464 19 6 0 3.017117 4.742016 11.213142 20 6 0 0.112479 6.452948 8.663844 21 6 0 -0.089543 6.420112 10.051926 22 6 0 0.857741 5.856873 10.892160 23 6 0 2.035653 5.320757 10.350527 24 6 0 2.253379 5.355742 8.965932 25 6 0 1.296599 5.918254 8.134720 26 6 0 0.059700 9.645613 2.766268 27 6 0 1.200303 9.326772 2.029633 28 6 0 1.345780 9.805295 0.735368 29 6 0 0.387849 10.604201 0.126935 30 6 0 -0.755475 10.928777 0.851346 31 6 0 -0.898596 10.448952 2.144233 32 1 0 4.022036 11.722473 5.992455 33 1 0 0.810974 12.491653 3.458174 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243421 8.954067 4.123284 36 1 0 -2.739598 7.103071 8.977561 37 1 0 -0.985827 6.854473 10.483512 38 1 0 0.697938 5.836732 11.965261 39 1 0 3.166165 4.940302 8.551259 40 1 0 1.456519 5.940769 7.062114 41 1 0 1.970604 8.710544 2.476554 42 1 0 0.536258 10.961497 -0.886370 43 1 0 -1.537081 11.549957 0.426746 44 1 0 -0.973303 11.057942 4.870498 45 1 0 -0.280343 10.077081 6.175393 46 1 0 -0.495807 6.482830 3.648753 47 1 0 -2.271324 6.491202 3.599226 48 1 0 -1.345521 7.410957 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241398 4.795003 0.000000 5 N 5.412409 3.864389 5.493186 2.824621 0.000000 6 N 5.910256 5.165141 6.057188 3.048399 1.349096 7 N 7.602411 5.281115 5.338795 4.407893 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346036 9 N 9.345298 12.619929 13.031489 8.923524 10.065976 10 C 7.191935 5.809730 5.924082 3.986396 2.080445 11 C 6.560646 3.977832 5.030826 3.744494 1.345030 12 C 4.052728 3.006709 5.793417 2.422943 1.442018 13 C 4.016823 2.878996 4.879608 1.404568 2.474543 14 C 2.853691 2.985714 5.900257 2.441304 3.831318 15 C 3.744726 3.804172 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247552 17 C 1.715163 6.299906 9.521807 4.943126 5.870290 18 C 2.541922 6.308948 8.757194 4.029345 5.287237 19 C 8.184715 11.505390 12.141615 7.890482 9.068970 20 C 3.980243 7.582666 9.428238 4.687316 5.980282 21 C 4.700863 8.666016 10.766700 6.000059 6.952077 22 C 6.075454 9.886859 11.544481 6.878645 7.853968 23 C 6.760069 10.151442 11.118276 6.680706 7.907183 24 C 6.290419 9.249847 9.827571 5.533101 7.067669 25 C 4.973106 7.935841 8.912307 4.403720 6.056815 26 C 5.254104 2.376366 3.627590 2.356926 2.961216 27 C 6.423440 3.626839 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574776 29 C 7.847049 3.620508 2.355492 4.945424 5.050487 30 C 6.924628 2.347068 3.613778 4.796095 4.634353 31 C 5.592078 1.355991 4.072803 3.683832 3.627738 32 H 7.984312 6.884012 6.540483 4.705184 3.122399 33 H 6.735174 3.359730 4.835485 4.234702 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226006 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211835 10.601492 6.004567 6.788776 37 H 4.427233 8.675052 11.297771 6.503497 7.195595 38 H 6.777360 10.748085 12.584935 7.897604 8.693798 39 H 7.115853 9.693489 9.665396 5.728358 7.407734 40 H 4.910985 7.321470 7.920184 3.569746 5.583970 41 H 6.562220 4.515097 2.593322 2.247236 3.692666 42 H 8.885880 4.508840 2.598926 5.990174 6.013270 43 H 7.365881 2.559652 4.513849 5.766150 5.371836 44 H 4.112564 2.312554 6.123378 3.364487 2.072793 45 H 3.470334 3.842730 6.736312 2.720303 2.045498 46 H 4.222268 4.647414 5.539233 2.601402 5.140878 47 H 3.518845 4.380667 6.627279 3.931908 5.938105 48 H 4.645737 3.477142 4.927390 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418640 6.380612 0.000000 9 N 9.068420 11.139894 7.617360 0.000000 10 C 1.321541 1.358160 5.697727 9.826977 0.000000 11 C 2.203607 1.321642 5.615927 11.226386 2.086229 12 C 2.429332 3.594723 3.342534 9.958030 3.465685 13 C 3.269801 4.340615 2.936964 9.934407 4.233514 14 C 4.597418 5.838522 2.467392 10.020240 5.689194 15 C 5.703167 6.831421 3.157241 10.328861 6.705206 16 C 4.703387 6.393438 1.304071 8.880262 5.960969 17 C 5.984671 7.994712 2.304952 7.760335 7.305166 18 C 5.194362 7.310564 1.376132 6.856445 6.497381 19 C 8.138213 10.270239 6.471681 1.163244 8.984160 20 C 5.559816 7.790021 2.454844 5.389723 6.779439 21 C 6.445878 8.704066 3.724361 4.831496 7.628925 22 C 7.158511 9.412145 4.867715 3.508888 8.229660 23 C 7.091003 9.290998 5.075289 2.592341 8.059508 24 C 6.293165 8.437415 4.238790 3.509740 7.255687 25 C 5.477166 7.648075 2.858158 4.832670 6.575355 26 C 3.964576 4.233875 4.395560 11.256472 4.548119 27 C 4.295321 4.257517 5.159176 11.407781 4.599852 28 C 5.361559 4.785052 6.514160 12.717351 5.413766 29 C 6.062360 5.263813 7.187358 13.814383 6.108306 30 C 5.833132 5.240324 6.663799 13.698329 6.068672 31 C 4.854135 4.745706 5.331747 12.485016 5.339364 32 H 2.100447 2.150474 6.321516 9.521541 1.081604 33 H 3.231117 2.150031 6.100526 12.171426 3.146382 34 H 3.231085 4.974773 1.877824 8.086145 4.341710 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847949 8.886476 3.348828 7.721685 8.157814 37 H 6.807883 9.029017 4.065802 5.637417 8.021748 38 H 7.978725 10.218765 5.828274 3.489238 9.021074 39 H 6.566786 8.585638 4.881136 3.491242 7.400379 40 H 5.096749 7.144602 2.510970 5.648939 6.162177 41 H 4.079307 4.321762 4.904913 10.593072 4.390198 42 H 7.000114 5.970285 8.263761 14.812607 6.916891 43 H 6.638020 5.933145 7.425974 14.616239 6.853793 44 H 3.261437 3.969497 4.054148 10.892015 4.124918 45 H 2.523507 4.200100 2.743279 9.134701 3.759601 46 H 5.587950 6.846489 2.960305 9.582360 6.570375 47 H 6.615421 7.835779 3.473627 10.542383 7.682451 48 H 6.030449 6.810521 4.158380 11.272824 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322341 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160552 4.732099 4.781801 3.914736 4.692343 18 C 6.613923 4.330550 4.227247 3.662227 4.346127 19 C 10.268408 8.882168 8.852262 8.889931 9.229541 20 C 7.312352 5.297712 5.226335 4.916486 5.464769 21 C 8.287068 6.321760 6.462860 6.129967 6.764718 22 C 9.156630 7.397725 7.523689 7.324265 7.872981 23 C 9.157515 7.596263 7.556288 7.515287 7.904199 24 C 8.284995 6.770663 6.533839 6.570069 6.832342 25 C 7.320082 5.580453 5.285007 5.210185 5.524691 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552211 3.558087 2.529177 3.631829 3.688571 28 C 4.182575 4.690994 3.804189 4.784424 4.698680 29 C 4.496913 5.048153 4.346782 5.135738 5.139444 30 C 4.208227 4.366492 3.844375 4.425791 4.667766 31 C 3.559312 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593406 7.550277 33 H 1.080671 2.848671 3.522510 4.802873 5.820034 34 H 4.350578 2.660072 1.921381 2.476194 3.053746 35 H 4.867976 2.746272 2.170260 1.093125 2.158437 36 H 8.079441 5.685578 5.840666 4.953336 5.698101 37 H 8.528204 6.466912 6.754099 6.299296 7.053282 38 H 9.988638 8.252614 8.483743 8.258395 8.858911 39 H 8.540206 7.240229 6.881403 7.045742 7.166029 40 H 6.785562 5.114584 4.578963 4.582309 4.737111 41 H 3.852735 3.801176 2.722401 3.875240 3.838500 42 H 5.321138 6.093246 5.431090 6.189598 6.110983 43 H 4.874655 5.049287 4.694474 5.099544 5.381284 44 H 2.731124 1.090579 2.193336 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751615 4.186711 46 H 5.982837 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403091 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759971 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217556 5.716515 10.204963 6.706512 27 C 4.869223 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877231 11.756440 8.695975 29 C 6.577051 8.976824 8.524915 12.813362 9.496712 30 C 5.864424 8.200837 7.933888 12.644179 9.045524 31 C 4.513502 6.829043 6.574370 11.408201 7.713343 32 H 6.750065 7.912175 7.014559 8.774521 7.084409 33 H 5.677942 7.566258 7.154218 11.183178 8.003303 34 H 2.417685 4.136963 3.113550 7.022924 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824534 2.747042 2.727876 4.584583 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631273 2.673416 3.409659 40 H 3.766228 4.026577 2.681055 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048370 9.604957 13.828767 10.569446 43 H 6.509402 8.763862 8.638425 13.543822 9.826003 44 H 3.362189 5.082788 4.954845 9.800179 6.064188 45 H 2.556704 3.870132 3.483909 8.044568 4.413733 46 H 2.756316 4.798902 4.170231 8.520038 5.051935 47 H 2.703365 4.533286 4.421760 9.433927 5.597708 48 H 3.435156 5.727180 5.397663 10.191033 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430904 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969125 9.001197 8.951522 7.851819 6.651572 27 C 8.629576 9.523757 9.272715 8.061656 6.992808 28 C 10.015881 10.908191 10.631946 9.400236 8.358344 29 C 10.781464 11.774888 11.625483 10.447698 9.322475 30 C 10.267532 11.364181 11.378696 10.293611 9.075455 31 C 8.911663 10.034846 10.111946 9.078068 7.825091 32 H 7.842157 8.271949 7.995028 7.246032 6.760641 33 H 9.008447 9.964268 10.021283 9.128919 8.081800 34 H 5.033253 5.923273 5.770246 4.663026 3.473506 35 H 6.797714 8.063962 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412730 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177809 8.955687 8.572884 7.310724 6.345551 42 H 11.860107 12.841118 12.662305 11.464766 10.363035 43 H 11.002489 12.152006 12.249440 11.209531 9.957845 44 H 7.009829 8.164818 8.485271 7.726523 6.497999 45 H 5.332667 6.430652 6.739302 6.041349 4.860200 46 H 6.416356 7.395327 7.257581 6.091038 4.863679 47 H 6.811943 7.961174 8.093210 7.110818 5.799056 48 H 7.819024 8.911513 8.890392 7.765931 6.489637 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515590 5.422686 6.202812 6.990148 7.062971 33 H 3.023755 3.494107 3.862151 3.852099 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061356 4.101102 36 H 7.271915 8.291042 9.587808 10.018604 9.198268 37 H 8.272813 9.075213 10.448446 11.099825 10.460957 38 H 9.976793 10.542744 11.928104 12.766005 12.310988 39 H 8.078131 8.101688 9.384567 10.524639 10.513313 40 H 5.842198 6.070958 7.414481 8.425341 8.267211 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027122 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685966 4.787277 5.492699 5.259216 47 H 4.009713 4.749345 5.680522 6.003729 5.435137 48 H 2.665282 3.207411 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375209 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969360 4.922951 0.000000 35 H 2.821326 7.100269 4.720828 3.481762 0.000000 36 H 7.828064 8.716044 8.491585 5.176622 5.218849 37 H 9.081380 8.303355 9.184861 5.562232 6.814861 38 H 10.966954 9.020310 10.801448 6.945577 8.936776 39 H 9.376433 7.299167 9.407940 4.962589 8.061072 40 H 7.075015 6.415150 7.504612 2.705073 5.604128 41 H 3.371173 5.063758 4.074937 3.175280 4.530897 42 H 3.392059 7.749062 4.614317 6.934011 6.070669 43 H 2.137670 7.868332 3.948381 6.553170 4.571866 44 H 2.794454 5.162732 2.689578 3.640505 2.568622 45 H 4.095214 4.609908 3.795314 2.551382 3.053847 46 H 4.260979 7.304636 6.152232 2.619817 3.063715 47 H 4.434543 8.526436 6.747286 3.867970 2.518158 48 H 3.081186 7.766449 5.620255 3.720713 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324951 0.000000 38 H 4.727221 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756814 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734808 9.995701 7.248872 5.381757 42 H 11.086741 12.184359 13.836682 11.499567 9.446322 43 H 9.712738 11.112605 13.068036 11.481105 9.189817 44 H 5.968985 7.012506 8.966033 8.252801 6.073935 45 H 4.769152 5.426122 7.242939 6.626436 4.572969 46 H 5.815110 6.862373 8.426552 6.310626 3.969439 47 H 5.433245 7.012692 8.901426 7.516263 5.117752 48 H 6.732372 8.112310 9.908608 8.019867 5.635954 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506312 0.000000 45 H 4.540441 7.163626 6.065945 1.773425 0.000000 46 H 3.524194 6.456853 6.094371 4.759445 4.398747 47 H 4.917299 6.927238 6.016207 4.914886 4.843466 48 H 3.562546 5.190042 4.588581 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594599064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050624746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3040 2938. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 949. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000261 -0.000003066 -0.000001957 2 9 -0.000000438 -0.000001519 -0.000000910 3 9 0.000002276 0.000002833 0.000001319 4 8 0.000000657 0.000000788 0.000000464 5 7 -0.000002104 0.000000728 0.000001039 6 7 -0.000002363 0.000001480 0.000001353 7 7 -0.000002668 0.000002250 0.000002064 8 7 0.000000308 -0.000000864 -0.000000861 9 7 0.000000063 0.000001740 0.000001149 10 6 -0.000002757 0.000002346 0.000002146 11 6 -0.000002488 0.000001052 0.000001348 12 6 -0.000001355 -0.000000294 0.000000062 13 6 -0.000000004 -0.000000092 -0.000000201 14 6 0.000000801 -0.000001204 -0.000001003 15 6 0.000002324 -0.000001090 -0.000001246 16 6 0.000000507 -0.000001724 -0.000001152 17 6 -0.000000407 -0.000002689 -0.000001655 18 6 0.000000064 -0.000001526 -0.000000876 19 6 -0.000000041 0.000001244 0.000000719 20 6 -0.000000005 -0.000000798 -0.000000529 21 6 -0.000000747 -0.000001280 -0.000000658 22 6 -0.000000805 -0.000000575 -0.000000230 23 6 0.000000097 0.000000481 0.000000359 24 6 0.000000771 0.000000981 0.000000500 25 6 0.000000700 0.000000369 0.000000042 26 6 0.000000598 0.000000252 -0.000000024 27 6 0.000001100 0.000001407 0.000000758 28 6 0.000001518 0.000001760 0.000000884 29 6 0.000001223 0.000001073 0.000000361 30 6 0.000000416 -0.000000039 -0.000000046 31 6 0.000000274 -0.000000484 -0.000000268 32 1 -0.000003028 0.000003064 0.000002678 33 1 -0.000002284 0.000000833 0.000001013 34 1 0.000000594 0.000000475 0.000000123 35 1 0.000000405 -0.000001982 -0.000001343 36 1 -0.000000787 -0.000003304 -0.000001976 37 1 -0.000001366 -0.000002133 -0.000001051 38 1 -0.000001336 -0.000000950 -0.000000309 39 1 0.000001360 0.000001855 0.000000893 40 1 0.000001342 0.000000660 0.000000149 41 1 0.000001499 0.000001987 0.000000927 42 1 0.000001460 0.000001400 0.000000545 43 1 0.000000209 -0.000000630 -0.000000480 44 1 -0.000001836 -0.000001028 -0.000000196 45 1 -0.000001713 -0.000000674 -0.000000090 46 1 0.000002766 -0.000000366 -0.000000858 47 1 0.000002797 -0.000001879 -0.000001846 48 1 0.000002666 -0.000000869 -0.000001134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001388 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 0.000000038 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= 7.14D-11 DEPred=-1.59D-11 R=-4.50D+00 Trust test=-4.50D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00261 0.00306 0.00323 0.00444 0.00782 Eigenvalues --- 0.00872 0.00997 0.01493 0.01603 0.01654 Eigenvalues --- 0.01810 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02179 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02238 0.02243 0.02287 0.02307 0.02442 Eigenvalues --- 0.02490 0.02600 0.03191 0.03476 0.04603 Eigenvalues --- 0.04814 0.04867 0.05164 0.05529 0.05554 Eigenvalues --- 0.05641 0.06049 0.06455 0.06708 0.06956 Eigenvalues --- 0.07606 0.08474 0.08500 0.09430 0.12541 Eigenvalues --- 0.15179 0.15653 0.15786 0.15921 0.15994 Eigenvalues --- 0.15999 0.16002 0.16004 0.16006 0.16017 Eigenvalues --- 0.16026 0.16056 0.16142 0.16963 0.18441 Eigenvalues --- 0.19395 0.20221 0.20916 0.22021 0.22143 Eigenvalues --- 0.22671 0.22990 0.23437 0.23673 0.23951 Eigenvalues --- 0.24447 0.24753 0.24923 0.24976 0.25041 Eigenvalues --- 0.25181 0.25495 0.25770 0.25856 0.27321 Eigenvalues --- 0.28131 0.29482 0.30212 0.30400 0.30499 Eigenvalues --- 0.31763 0.33375 0.34405 0.34472 0.34545 Eigenvalues --- 0.34657 0.34708 0.34999 0.35012 0.35312 Eigenvalues --- 0.35361 0.35389 0.35421 0.35436 0.35464 Eigenvalues --- 0.35726 0.35948 0.36011 0.36612 0.37158 Eigenvalues --- 0.40348 0.41322 0.42165 0.42320 0.42433 Eigenvalues --- 0.43091 0.43862 0.45373 0.46229 0.46561 Eigenvalues --- 0.46731 0.46963 0.47042 0.47187 0.47443 Eigenvalues --- 0.47873 0.47956 0.49130 0.50048 0.52250 Eigenvalues --- 0.52970 0.54099 0.54387 0.55937 0.59411 Eigenvalues --- 0.64432 0.67630 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.09952603D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61420723D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 -0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 -0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 -0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 -0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 -0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 -0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 -0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D12 -3.05314 0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09609 D14 -1.55950 -0.00000 0.00000 -0.00001 -0.00001 -1.55951 D15 2.58407 -0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53485 -0.00000 0.00000 -0.00001 -0.00001 0.53483 D17 1.47347 -0.00000 0.00000 -0.00002 -0.00002 1.47346 D18 -0.66614 -0.00000 0.00000 -0.00002 -0.00002 -0.66616 D19 -2.71537 -0.00000 0.00000 -0.00002 -0.00002 -2.71539 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12923 0.00000 0.00000 0.00000 0.00000 3.12923 D22 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D23 -3.13505 0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D25 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 -3.13816 -0.00000 0.00000 0.00000 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0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 0.00000 0.00000 -0.00971 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=-1.405520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981722 6.703363 2 9 0 -2.019125 10.795487 2.824709 3 9 0 2.458100 9.483315 0.049517 4 8 0 1.048857 8.394396 4.501522 5 7 0 1.084613 11.154926 5.098722 6 7 0 2.103596 10.869117 5.935411 7 7 0 2.711662 12.476428 4.463109 8 7 0 -0.528919 7.361619 6.475423 9 7 0 3.815437 4.270369 11.915546 10 6 0 3.051754 11.688486 5.515764 11 6 0 1.465392 12.105464 4.226603 12 6 0 -0.144989 10.402898 5.142849 13 6 0 -0.085088 9.167215 4.201969 14 6 0 -1.387789 8.320206 4.370315 15 6 0 -1.375317 7.097888 3.445200 16 6 0 -1.519084 7.872605 5.797877 17 6 0 -2.201537 7.295838 8.059981 18 6 0 -0.887851 7.036260 7.763464 19 6 0 3.017122 4.742030 11.213145 20 6 0 0.112478 6.452951 8.663845 21 6 0 -0.089565 6.420070 10.051923 22 6 0 0.857720 5.856835 10.892157 23 6 0 2.035656 5.320767 10.350530 24 6 0 2.253404 5.355795 8.965939 25 6 0 1.296622 5.918303 8.134727 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200293 9.326764 2.029626 28 6 0 1.345767 9.805283 0.735360 29 6 0 0.387838 10.604194 0.126929 30 6 0 -0.755481 10.928778 0.851345 31 6 0 -0.898598 10.448957 2.144233 32 1 0 4.022044 11.722451 5.992473 33 1 0 0.811011 12.491633 3.458158 34 1 0 0.855568 7.946884 5.349864 35 1 0 -2.243422 8.954077 4.123290 36 1 0 -2.739604 7.103060 8.977557 37 1 0 -0.985869 6.854392 10.483506 38 1 0 0.697899 5.836660 11.965255 39 1 0 3.166209 4.940393 8.551270 40 1 0 1.456560 5.940850 7.062124 41 1 0 1.970593 8.710533 2.476545 42 1 0 0.536245 10.961486 -0.886378 43 1 0 -1.537085 11.549962 0.426747 44 1 0 -0.973295 11.057952 4.870498 45 1 0 -0.280341 10.077085 6.175391 46 1 0 -0.495816 6.482837 3.648749 47 1 0 -2.271333 6.491212 3.599232 48 1 0 -1.345536 7.410966 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412419 3.864391 5.493197 2.824615 0.000000 6 N 5.910258 5.165144 6.057215 3.048401 1.349096 7 N 7.602422 5.281123 5.338802 4.407877 2.190356 8 N 2.553866 5.228754 7.397036 2.729889 4.346029 9 N 9.345299 12.619928 13.031492 8.923526 10.065963 10 C 7.191940 5.809736 5.924108 3.986390 2.080445 11 C 6.560661 3.977839 5.030823 3.744476 1.345030 12 C 4.052740 3.006706 5.793422 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900252 2.441304 3.831317 15 C 3.744719 3.804173 5.649426 2.945059 5.024435 16 C 1.735699 4.199167 7.173285 2.923546 4.247551 17 C 1.715163 6.299912 9.521807 4.943129 5.870298 18 C 2.541923 6.308951 8.757194 4.029347 5.287237 19 C 8.184716 11.505389 12.141618 7.890484 9.068958 20 C 3.980243 7.582668 9.428239 4.687318 5.980278 21 C 4.700862 8.666031 10.766717 6.000077 6.952105 22 C 6.075454 9.886871 11.544497 6.878660 7.853989 23 C 6.760071 10.151442 11.118278 6.680708 7.907172 24 C 6.290422 9.249835 9.827558 5.533087 7.067627 25 C 4.973109 7.935829 8.912292 4.403703 6.056772 26 C 5.254107 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351046 2.646226 3.574201 28 C 7.602110 4.082693 1.345856 4.032708 4.574786 29 C 7.847050 3.620509 2.355493 4.945424 5.050498 30 C 6.924631 2.347068 3.613778 4.796094 4.634361 31 C 5.592082 1.355991 4.072803 3.683832 3.627744 32 H 7.984313 6.884019 6.540518 4.705181 3.122399 33 H 6.735194 3.359738 4.835463 4.234681 2.133798 34 H 4.082475 4.770199 5.746512 0.978423 3.225998 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211840 10.601492 6.004571 6.788786 37 H 4.427231 8.675080 11.297800 6.503527 7.195651 38 H 6.777358 10.748105 12.584959 7.897626 8.693835 39 H 7.115857 9.693467 9.665369 5.728331 7.407668 40 H 4.910991 7.321446 7.920151 3.569705 5.583895 41 H 6.562219 4.515097 2.593322 2.247237 3.692673 42 H 8.885880 4.508840 2.598926 5.990174 6.013281 43 H 7.365884 2.559652 4.513849 5.766150 5.371844 44 H 4.112581 2.312552 6.123382 3.364487 2.072794 45 H 3.470345 3.842726 6.736316 2.720303 2.045497 46 H 4.222262 4.647414 5.539220 2.601403 5.140875 47 H 3.518832 4.380671 6.627269 3.931909 5.938104 48 H 4.645729 3.477143 4.927382 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418630 6.380599 0.000000 9 N 9.068400 11.139863 7.617361 0.000000 10 C 1.321541 1.358160 5.697714 9.826946 0.000000 11 C 2.203607 1.321642 5.615918 11.226364 2.086229 12 C 2.429331 3.594723 3.342534 9.958027 3.465684 13 C 3.269806 4.340610 2.936964 9.934408 4.233514 14 C 4.597417 5.838518 2.467393 10.020242 5.689192 15 C 5.703170 6.831415 3.157245 10.328870 6.705206 16 C 4.703383 6.393435 1.304071 8.880264 5.960964 17 C 5.984671 7.994719 2.304952 7.760336 7.305166 18 C 5.194356 7.310559 1.376133 6.856446 6.497373 19 C 8.138194 10.270210 6.471682 1.163244 8.984130 20 C 5.559805 7.790008 2.454844 5.389724 6.779424 21 C 6.445902 8.704091 3.724366 4.831495 7.628947 22 C 7.158527 9.412161 4.867719 3.508887 8.229674 23 C 7.090985 9.290973 5.075291 2.592341 8.059482 24 C 6.293112 8.437351 4.238788 3.509740 7.255621 25 C 5.477112 7.648014 2.858155 4.832671 6.575291 26 C 3.964589 4.233877 4.395560 11.256473 4.548129 27 C 4.295342 4.257518 5.159175 11.407783 4.599869 28 C 5.361583 4.785060 6.514159 12.717354 5.413789 29 C 6.062381 5.263827 7.187358 13.814386 6.108329 30 C 5.833147 5.240338 6.663798 13.698330 6.068690 31 C 4.854146 4.745714 5.331747 12.485016 5.339376 32 H 2.100447 2.150474 6.321500 9.521502 1.081604 33 H 3.231117 2.150031 6.100520 12.171408 3.146382 34 H 3.231081 4.974755 1.877825 8.086147 4.341697 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847951 8.886486 3.348829 7.721689 8.157817 37 H 6.807935 9.029076 4.065810 5.637416 8.021803 38 H 7.978761 10.218804 5.828279 3.489238 9.021110 39 H 6.566706 8.585540 4.881132 3.491243 7.400280 40 H 5.096661 7.144505 2.510963 5.648938 6.162077 41 H 4.079329 4.321758 4.904912 10.593075 4.390213 42 H 7.000137 5.970301 8.263760 14.812609 6.916917 43 H 6.638033 5.933161 7.425974 14.616239 6.853811 44 H 3.261435 3.969502 4.054150 10.892013 4.124919 45 H 2.523501 4.200100 2.743277 9.134699 3.759598 46 H 5.587953 6.846476 2.960311 9.582372 6.570371 47 H 6.615421 7.835773 3.473628 10.542390 7.682448 48 H 6.030457 6.810519 4.158384 11.272834 6.881269 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160563 4.732110 4.781806 3.914735 4.692337 18 C 6.613923 4.330556 4.227250 3.662228 4.346128 19 C 10.268388 8.882165 8.852263 8.889933 9.229548 20 C 7.312346 5.297715 5.226337 4.916487 5.464772 21 C 8.287095 6.321787 6.462878 6.129973 6.764716 22 C 9.156650 7.397746 7.523704 7.324270 7.872981 23 C 9.157499 7.596262 7.556290 7.515290 7.904206 24 C 8.284944 6.770639 6.533826 6.570067 6.832354 25 C 7.320032 5.580426 5.284991 5.210182 5.524703 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552205 3.558091 2.529177 3.631826 3.688565 28 C 4.182574 4.690998 3.804189 4.784421 4.698672 29 C 4.496917 5.048156 4.346782 5.135735 5.139438 30 C 4.208234 4.366493 3.844374 4.425790 4.667762 31 C 3.559316 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157875 6.593404 7.550278 33 H 1.080671 2.848673 3.522500 4.802870 5.820024 34 H 4.350561 2.660070 1.921380 2.476194 3.053750 35 H 4.867979 2.746271 2.170259 1.093125 2.158437 36 H 8.079456 5.685591 5.840671 4.953335 5.698094 37 H 8.528263 6.466961 6.754130 6.299306 7.053277 38 H 9.988678 8.252648 8.483765 8.258402 8.858908 39 H 8.540127 7.240188 6.881379 7.045738 7.166045 40 H 6.785479 5.114533 4.578930 4.582303 4.737131 41 H 3.852725 3.801180 2.722402 3.875236 3.838493 42 H 5.321144 6.093249 5.431090 6.189595 6.110976 43 H 4.874664 5.049288 4.694473 5.099543 5.381282 44 H 2.731130 1.090579 2.193338 2.813760 4.227908 45 H 3.310541 1.091154 2.181831 2.751612 4.186709 46 H 5.982824 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233849 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423900 7.311293 28 C 6.129575 8.516499 7.877232 11.756443 8.695977 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933890 12.644180 9.045526 31 C 4.513503 6.829047 6.574373 11.408201 7.713344 32 H 6.750058 7.912171 7.014547 8.774483 7.084389 33 H 5.677944 7.566274 7.154222 11.183161 8.003300 34 H 2.417686 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824541 2.747034 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766226 4.026585 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652587 6.843388 42 H 7.644922 10.048371 9.604958 13.828769 10.569448 43 H 6.509402 8.763865 8.638427 13.543822 9.826004 44 H 3.362195 5.082803 4.954853 9.800177 6.064192 45 H 2.556704 3.870143 3.483915 8.044566 4.413735 46 H 2.756317 4.798898 4.170234 8.520049 5.051940 47 H 2.703362 4.533275 4.421756 9.433932 5.597707 48 H 3.435156 5.727175 5.397664 10.191043 6.503887 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969142 9.001211 8.951524 7.851806 6.651557 27 C 8.629592 9.523772 9.272717 8.061643 6.992792 28 C 10.015897 10.908206 10.631948 9.400223 8.358329 29 C 10.781480 11.774903 11.625485 10.447685 9.322461 30 C 10.267548 11.364195 11.378697 10.293599 9.075442 31 C 8.911679 10.034860 10.111948 9.078056 7.825077 32 H 7.842175 8.271959 7.994995 7.245957 6.760570 33 H 9.008477 9.964290 10.021270 9.128874 8.081756 34 H 5.033269 5.923287 5.770248 4.663013 3.473490 35 H 6.797719 8.063967 8.383912 7.524649 6.151379 36 H 2.939974 4.261398 5.278706 5.289915 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177826 8.955703 8.572886 7.310711 6.345535 42 H 11.860123 12.841133 12.662308 11.464753 10.363021 43 H 11.002505 12.152020 12.249441 11.209519 9.957832 44 H 7.009857 8.164840 8.485271 7.726501 6.497977 45 H 5.332697 6.430674 6.739301 6.041324 4.860172 46 H 6.416356 7.395330 7.257591 6.091055 4.863695 47 H 6.811930 7.961166 8.093214 7.110834 5.799073 48 H 7.819025 8.911516 8.890400 7.765943 6.489648 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515603 5.422707 6.202841 6.990176 7.062993 33 H 3.023741 3.494086 3.862133 3.852088 3.419340 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291043 9.587809 10.018605 9.198271 37 H 8.272843 9.075242 10.448476 11.099855 10.460986 38 H 9.976815 10.542768 11.928128 12.766028 12.311010 39 H 8.078107 8.101662 9.384542 10.524614 10.513290 40 H 5.842167 6.070925 7.414450 8.425312 8.267185 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165481 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465717 5.684369 6.108044 5.412634 46 H 3.330245 3.685956 4.787266 5.492690 5.259210 47 H 4.009711 4.749338 5.680515 6.003724 5.435135 48 H 2.665281 3.207407 3.967526 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375223 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969348 4.922934 0.000000 35 H 2.821326 7.100269 4.720833 3.481762 0.000000 36 H 7.828068 8.716042 8.491605 5.176627 5.218848 37 H 9.081409 8.303407 9.184921 5.562258 6.814871 38 H 10.966976 9.020344 10.801489 6.945596 8.936783 39 H 9.376410 7.299055 9.407868 4.962565 8.061066 40 H 7.074988 6.415043 7.504537 2.705033 5.604120 41 H 3.371173 5.063779 4.074912 3.175280 4.530895 42 H 3.392059 7.749094 4.614307 6.934010 6.070668 43 H 2.137670 7.868353 3.948385 6.553170 4.571866 44 H 2.794454 5.162732 2.689589 3.640505 2.568625 45 H 4.095213 4.609903 3.795319 2.551380 3.053843 46 H 4.260975 7.304633 6.152215 2.619822 3.063714 47 H 4.434543 8.526434 6.747281 3.867972 2.518159 48 H 3.081185 7.766456 5.620245 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324931 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756828 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734836 9.995725 7.248844 5.381720 42 H 11.086742 12.184388 13.836706 11.499543 9.446293 43 H 9.712741 11.112633 13.068058 11.481082 9.189792 44 H 5.969000 7.012556 8.966067 8.252764 6.073892 45 H 4.769165 5.426175 7.242974 6.626395 4.572917 46 H 5.815106 6.862369 8.426552 6.310648 3.969465 47 H 5.433232 7.012671 8.901411 7.516288 5.117784 48 H 6.732365 8.112309 9.908609 8.019882 5.635970 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523747 0.000000 44 H 4.461823 5.952279 4.506312 0.000000 45 H 4.540444 7.163628 6.065944 1.773424 0.000000 46 H 3.524183 6.456843 6.094366 4.759447 4.398747 47 H 4.917291 6.927232 6.016207 4.914890 4.843464 48 H 3.562542 5.190035 4.588577 4.421628 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594095821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050121657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2796 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000218 -0.000003117 -0.000001991 2 9 -0.000000444 -0.000001522 -0.000000911 3 9 0.000002209 0.000002865 0.000001358 4 8 0.000000630 0.000000812 0.000000216 5 7 -0.000001968 0.000000919 0.000000744 6 7 -0.000002188 0.000001462 0.000001583 7 7 -0.000003051 0.000002419 0.000002108 8 7 0.000000409 -0.000000940 -0.000000574 9 7 -0.000000008 0.000001788 0.000001083 10 6 -0.000002696 0.000002032 0.000002124 11 6 -0.000002377 0.000001135 0.000001296 12 6 -0.000001542 -0.000000546 0.000000069 13 6 0.000000294 -0.000000020 -0.000000101 14 6 0.000000750 -0.000001410 -0.000000942 15 6 0.000002414 -0.000001002 -0.000001156 16 6 0.000000375 -0.000001615 -0.000001178 17 6 -0.000000408 -0.000002636 -0.000001690 18 6 -0.000000006 -0.000001494 -0.000001040 19 6 0.000000151 0.000001117 0.000000873 20 6 -0.000000011 -0.000000818 -0.000000490 21 6 -0.000000760 -0.000001201 -0.000000696 22 6 -0.000000600 -0.000000645 -0.000000234 23 6 -0.000000163 0.000000619 0.000000315 24 6 0.000000735 0.000000978 0.000000439 25 6 0.000000761 0.000000253 0.000000077 26 6 0.000000494 0.000000277 0.000000161 27 6 0.000001363 0.000001398 0.000000531 28 6 0.000001445 0.000001786 0.000000890 29 6 0.000001219 0.000001073 0.000000416 30 6 0.000000608 -0.000000069 -0.000000233 31 6 0.000000050 -0.000000366 -0.000000263 32 1 -0.000003022 0.000003094 0.000002666 33 1 -0.000002258 0.000000766 0.000001064 34 1 0.000000510 0.000000421 0.000000292 35 1 0.000000343 -0.000001929 -0.000001372 36 1 -0.000000699 -0.000003336 -0.000001984 37 1 -0.000001401 -0.000002060 -0.000001055 38 1 -0.000001323 -0.000000926 -0.000000323 39 1 0.000001331 0.000001827 0.000000913 40 1 0.000001303 0.000000659 0.000000109 41 1 0.000001511 0.000001969 0.000000953 42 1 0.000001439 0.000001381 0.000000619 43 1 0.000000216 -0.000000651 -0.000000466 44 1 -0.000001852 -0.000000976 -0.000000316 45 1 -0.000001740 -0.000000640 0.000000013 46 1 0.000002746 -0.000000370 -0.000000862 47 1 0.000002760 -0.000001908 -0.000001858 48 1 0.000002668 -0.000000855 -0.000001176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000001388 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 0.000000043 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= -8.32D-11 DEPred=-1.41D-11 R= 5.92D+00 Trust test= 5.92D+00 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00251 0.00315 0.00344 0.00473 0.00766 Eigenvalues --- 0.00874 0.00998 0.01492 0.01606 0.01654 Eigenvalues --- 0.01810 0.01906 0.02045 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02286 0.02309 0.02441 Eigenvalues --- 0.02490 0.02602 0.03193 0.03478 0.04603 Eigenvalues --- 0.04814 0.04877 0.05163 0.05528 0.05551 Eigenvalues --- 0.05642 0.06051 0.06481 0.06703 0.06963 Eigenvalues --- 0.07554 0.08471 0.08498 0.09429 0.12530 Eigenvalues --- 0.15124 0.15666 0.15777 0.15914 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16017 Eigenvalues --- 0.16027 0.16057 0.16142 0.16928 0.18452 Eigenvalues --- 0.19388 0.20200 0.20960 0.22021 0.22151 Eigenvalues --- 0.22685 0.22989 0.23439 0.23676 0.23940 Eigenvalues --- 0.24437 0.24752 0.24923 0.24975 0.25039 Eigenvalues --- 0.25178 0.25489 0.25759 0.25854 0.27276 Eigenvalues --- 0.28154 0.29481 0.30208 0.30395 0.30493 Eigenvalues --- 0.31723 0.33374 0.34409 0.34470 0.34544 Eigenvalues --- 0.34656 0.34715 0.34996 0.35011 0.35314 Eigenvalues --- 0.35361 0.35389 0.35424 0.35438 0.35464 Eigenvalues --- 0.35726 0.35948 0.36008 0.36617 0.37159 Eigenvalues --- 0.40360 0.41321 0.42141 0.42315 0.42426 Eigenvalues --- 0.43079 0.43905 0.45374 0.46225 0.46543 Eigenvalues --- 0.46753 0.46959 0.47042 0.47194 0.47438 Eigenvalues --- 0.47875 0.47953 0.49108 0.50067 0.52235 Eigenvalues --- 0.52961 0.54096 0.54406 0.55914 0.59426 Eigenvalues --- 0.64361 0.67609 1.26364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.16416546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50994636D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 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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=-1.069701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981725 6.703364 2 9 0 -2.019126 10.795477 2.824706 3 9 0 2.458114 9.483331 0.049528 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084606 11.154930 5.098721 6 7 0 2.103596 10.869120 5.935400 7 7 0 2.711639 12.476451 4.463110 8 7 0 -0.528919 7.361614 6.475421 9 7 0 3.815432 4.270356 11.915542 10 6 0 3.051745 11.688499 5.515754 11 6 0 1.465371 12.105479 4.226608 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201970 14 6 0 -1.387787 8.320200 4.370313 15 6 0 -1.375310 7.097882 3.445199 16 6 0 -1.519083 7.872600 5.797876 17 6 0 -2.201534 7.295843 8.059983 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017118 4.742020 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089548 6.420103 10.051926 22 6 0 0.857736 5.856865 10.892159 23 6 0 2.035653 5.320760 10.350528 24 6 0 2.253384 5.355753 8.965934 25 6 0 1.296604 5.918265 8.134722 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200301 9.326770 2.029631 28 6 0 1.345777 9.805292 0.735367 29 6 0 0.387847 10.604199 0.126934 30 6 0 -0.755476 10.928777 0.851346 31 6 0 -0.898596 10.448953 2.144233 32 1 0 4.022038 11.722468 5.992457 33 1 0 0.810982 12.491650 3.458171 34 1 0 0.855569 7.946881 5.349865 35 1 0 -2.243421 8.954069 4.123286 36 1 0 -2.739599 7.103067 8.977560 37 1 0 -0.985836 6.854455 10.483510 38 1 0 0.697929 5.836717 11.965260 39 1 0 3.166175 4.940322 8.551262 40 1 0 1.456528 5.940786 7.062116 41 1 0 1.970602 8.710541 2.476552 42 1 0 0.536256 10.961495 -0.886372 43 1 0 -1.537081 11.549959 0.426746 44 1 0 -0.973301 11.057944 4.870498 45 1 0 -0.280342 10.077082 6.175393 46 1 0 -0.495809 6.482832 3.648752 47 1 0 -2.271326 6.491204 3.599228 48 1 0 -1.345524 7.410959 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412412 3.864389 5.493189 2.824620 0.000000 6 N 5.910257 5.165141 6.057193 3.048399 1.349096 7 N 7.602414 5.281116 5.338796 4.407890 2.190356 8 N 2.553866 5.228754 7.397037 2.729888 4.346034 9 N 9.345298 12.619928 13.031489 8.923524 10.065974 10 C 7.191938 5.809731 5.924086 3.986395 2.080445 11 C 6.560650 3.977833 5.030825 3.744490 1.345030 12 C 4.052732 3.006708 5.793418 2.422943 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247552 17 C 1.715163 6.299908 9.521807 4.943126 5.870292 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505390 12.141615 7.890483 9.068968 20 C 3.980243 7.582667 9.428238 4.687316 5.980281 21 C 4.700863 8.666019 10.766704 6.000063 6.952083 22 C 6.075454 9.886862 11.544485 6.878648 7.853973 23 C 6.760070 10.151442 11.118276 6.680706 7.907181 24 C 6.290420 9.249844 9.827568 5.533098 7.067660 25 C 4.973107 7.935839 8.912304 4.403717 6.056806 26 C 5.254105 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574778 29 C 7.847050 3.620508 2.355493 4.945423 5.050489 30 C 6.924629 2.347068 3.613778 4.796094 4.634354 31 C 5.592079 1.355991 4.072803 3.683832 3.627739 32 H 7.984314 6.884013 6.540489 4.705183 3.122399 33 H 6.735179 3.359731 4.835481 4.234698 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226005 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211837 10.601492 6.004568 6.788780 37 H 4.427233 8.675058 11.297777 6.503504 7.195608 38 H 6.777359 10.748090 12.584940 7.897608 8.693806 39 H 7.115854 9.693484 9.665390 5.728352 7.407720 40 H 4.910986 7.321465 7.920176 3.569737 5.583954 41 H 6.562220 4.515097 2.593322 2.247236 3.692668 42 H 8.885880 4.508840 2.598926 5.990174 6.013272 43 H 7.365882 2.559652 4.513849 5.766150 5.371837 44 H 4.112568 2.312554 6.123379 3.364487 2.072793 45 H 3.470337 3.842729 6.736313 2.720303 2.045498 46 H 4.222266 4.647414 5.539230 2.601402 5.140877 47 H 3.518842 4.380668 6.627276 3.931908 5.938105 48 H 4.645734 3.477142 4.927388 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418638 6.380609 0.000000 9 N 9.068416 11.139888 7.617360 0.000000 10 C 1.321541 1.358161 5.697724 9.826971 0.000000 11 C 2.203607 1.321642 5.615925 11.226381 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269802 4.340614 2.936964 9.934407 4.233513 14 C 4.597418 5.838521 2.467392 10.020240 5.689194 15 C 5.703168 6.831420 3.157242 10.328863 6.705206 16 C 4.703386 6.393438 1.304071 8.880262 5.960968 17 C 5.984672 7.994715 2.304952 7.760335 7.305167 18 C 5.194361 7.310563 1.376132 6.856445 6.497380 19 C 8.138209 10.270233 6.471681 1.163244 8.984154 20 C 5.559814 7.790018 2.454844 5.389723 6.779436 21 C 6.445884 8.704072 3.724362 4.831495 7.628930 22 C 7.158515 9.412149 4.867716 3.508887 8.229664 23 C 7.090999 9.290993 5.075289 2.592341 8.059503 24 C 6.293154 8.437402 4.238790 3.509740 7.255673 25 C 5.477154 7.648062 2.858158 4.832670 6.575341 26 C 3.964579 4.233875 4.395560 11.256472 4.548121 27 C 4.295325 4.257517 5.159176 11.407781 4.599855 28 C 5.361564 4.785053 6.514160 12.717352 5.413770 29 C 6.062364 5.263816 7.187358 13.814384 6.108310 30 C 5.833135 5.240326 6.663799 13.698329 6.068675 31 C 4.854137 4.745707 5.331747 12.485016 5.339366 32 H 2.100447 2.150474 6.321512 9.521533 1.081604 33 H 3.231117 2.150031 6.100525 12.171422 3.146382 34 H 3.231084 4.974770 1.877824 8.086145 4.341707 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847951 8.886480 3.348828 7.721686 8.157816 37 H 6.807895 9.029030 4.065804 5.637417 8.021761 38 H 7.978734 10.218774 5.828275 3.489238 9.021083 39 H 6.566769 8.585617 4.881135 3.491242 7.400358 40 H 5.096730 7.144582 2.510968 5.648939 6.162155 41 H 4.079311 4.321761 4.904913 10.593073 4.390200 42 H 7.000118 5.970288 8.263761 14.812607 6.916896 43 H 6.638022 5.933148 7.425974 14.616239 6.853796 44 H 3.261436 3.969498 4.054148 10.892014 4.124919 45 H 2.523506 4.200100 2.743278 9.134700 3.759600 46 H 5.587951 6.846486 2.960306 9.582362 6.570374 47 H 6.615421 7.835777 3.473627 10.542385 7.682450 48 H 6.030450 6.810520 4.158381 11.272826 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742309 2.545382 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160555 4.732102 4.781803 3.914735 4.692341 18 C 6.613923 4.330552 4.227248 3.662228 4.346127 19 C 10.268404 8.882167 8.852262 8.889932 9.229543 20 C 7.312351 5.297713 5.226336 4.916486 5.464770 21 C 8.287074 6.321766 6.462864 6.129969 6.764717 22 C 9.156635 7.397729 7.523693 7.324266 7.872981 23 C 9.157512 7.596263 7.556288 7.515288 7.904201 24 C 8.284984 6.770658 6.533836 6.570068 6.832345 25 C 7.320071 5.580447 5.285004 5.210184 5.524694 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784423 4.698678 29 C 4.496913 5.048154 4.346782 5.135737 5.139443 30 C 4.208228 4.366492 3.844374 4.425791 4.667765 31 C 3.559313 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522508 4.802872 5.820032 34 H 4.350575 2.660071 1.921381 2.476194 3.053747 35 H 4.867976 2.746271 2.170260 1.093125 2.158437 36 H 8.079446 5.685582 5.840667 4.953335 5.698099 37 H 8.528217 6.466923 6.754106 6.299298 7.053281 38 H 9.988647 8.252622 8.483748 8.258397 8.858910 39 H 8.540189 7.240220 6.881398 7.045742 7.166032 40 H 6.785545 5.114573 4.578956 4.582308 4.737116 41 H 3.852734 3.801177 2.722401 3.875239 3.838499 42 H 5.321139 6.093246 5.431090 6.189597 6.110981 43 H 4.874656 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982834 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712259 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204963 6.706512 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756441 8.695975 29 C 6.577051 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200838 7.933889 12.644180 9.045525 31 C 4.513502 6.829045 6.574371 11.408201 7.713343 32 H 6.750064 7.912176 7.014558 8.774513 7.084406 33 H 5.677943 7.566262 7.154219 11.183174 8.003303 34 H 2.417685 4.136964 3.113551 7.022924 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652584 6.843387 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763863 8.638426 13.543822 9.826003 44 H 3.362190 5.082792 4.954847 9.800179 6.064189 45 H 2.556704 3.870135 3.483911 8.044567 4.413733 46 H 2.756316 4.798900 4.170232 8.520041 5.051936 47 H 2.703364 4.533283 4.421759 9.433928 5.597708 48 H 3.435156 5.727178 5.397663 10.191035 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969129 9.001200 8.951523 7.851816 6.651569 27 C 8.629579 9.523760 9.272715 8.061653 6.992804 28 C 10.015884 10.908194 10.631946 9.400233 8.358340 29 C 10.781467 11.774891 11.625484 10.447695 9.322472 30 C 10.267535 11.364184 11.378696 10.293608 9.075452 31 C 8.911667 10.034849 10.111947 9.078065 7.825088 32 H 7.842162 8.271952 7.995022 7.246017 6.760626 33 H 9.008453 9.964273 10.021280 9.128909 8.081791 34 H 5.033257 5.923276 5.770246 4.663023 3.473503 35 H 6.797715 8.063963 8.383911 7.524651 6.151382 36 H 2.939979 4.261400 5.278702 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877897 39 H 3.878333 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177812 8.955690 8.572884 7.310721 6.345547 42 H 11.860111 12.841121 12.662306 11.464763 10.363032 43 H 11.002493 12.152009 12.249440 11.209528 9.957843 44 H 7.009835 8.164823 8.485271 7.726518 6.497995 45 H 5.332674 6.430656 6.739302 6.041343 4.860194 46 H 6.416355 7.395327 7.257583 6.091042 4.863682 47 H 6.811940 7.961173 8.093211 7.110822 5.799060 48 H 7.819024 8.911514 8.890393 7.765933 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422689 6.202817 6.990153 7.062975 33 H 3.023752 3.494103 3.862148 3.852097 3.419342 34 H 3.192817 3.612047 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061356 4.101102 36 H 7.271917 8.291043 9.587808 10.018604 9.198269 37 H 8.272820 9.075220 10.448453 11.099832 10.460964 38 H 9.976798 10.542749 11.928109 12.766010 12.310993 39 H 8.078126 8.101682 9.384562 10.524634 10.513308 40 H 5.842191 6.070951 7.414474 8.425334 8.267206 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027122 45 H 3.453104 4.465715 5.684366 6.108043 5.412634 46 H 3.330249 3.685964 4.787274 5.492697 5.259215 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665282 3.207410 3.967531 4.284915 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428717 4.969357 4.922948 0.000000 35 H 2.821326 7.100269 4.720829 3.481762 0.000000 36 H 7.828065 8.716046 8.491590 5.176623 5.218849 37 H 9.081386 8.303368 9.184874 5.562237 6.814863 38 H 10.966959 9.020318 10.801457 6.945581 8.936777 39 H 9.376428 7.299143 9.407925 4.962584 8.061071 40 H 7.075010 6.415127 7.504596 2.705064 5.604126 41 H 3.371173 5.063762 4.074933 3.175280 4.530897 42 H 3.392059 7.749067 4.614315 6.934011 6.070669 43 H 2.137670 7.868335 3.948381 6.553170 4.571866 44 H 2.794454 5.162732 2.689580 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551382 3.053847 46 H 4.260978 7.304635 6.152229 2.619818 3.063715 47 H 4.434543 8.526436 6.747285 3.867971 2.518158 48 H 3.081186 7.766450 5.620253 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324947 0.000000 38 H 4.727219 2.463015 0.000000 39 H 6.303758 4.963536 4.307103 0.000000 40 H 4.756817 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734814 9.995706 7.248866 5.381749 42 H 11.086742 12.184365 13.836688 11.499562 9.446316 43 H 9.712740 11.112611 13.068041 11.481100 9.189812 44 H 5.968989 7.012517 8.966040 8.252793 6.073926 45 H 4.769156 5.426133 7.242946 6.626427 4.572958 46 H 5.815108 6.862372 8.426552 6.310631 3.969445 47 H 5.433242 7.012687 8.901423 7.516269 5.117759 48 H 6.732370 8.112310 9.908608 8.019870 5.635957 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952278 4.506312 0.000000 45 H 4.540441 7.163626 6.065945 1.773425 0.000000 46 H 3.524192 6.456851 6.094370 4.759445 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843466 48 H 3.562545 5.190040 4.588580 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594540879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050566591 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000021 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2792 2673. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000250 -0.000003087 -0.000001927 2 9 -0.000000485 -0.000001511 -0.000000876 3 9 0.000002216 0.000002849 0.000001364 4 8 0.000000673 0.000000783 0.000000440 5 7 -0.000002184 0.000000586 0.000001038 6 7 -0.000002301 0.000001475 0.000001376 7 7 -0.000002659 0.000002155 0.000002138 8 7 0.000000423 -0.000000919 -0.000000803 9 7 0.000000046 0.000001749 0.000001134 10 6 -0.000002758 0.000002446 0.000002072 11 6 -0.000002373 0.000001201 0.000001345 12 6 -0.000001380 -0.000000302 0.000000077 13 6 0.000000062 -0.000000136 -0.000000115 14 6 0.000000801 -0.000001210 -0.000001031 15 6 0.000002323 -0.000001102 -0.000001246 16 6 0.000000422 -0.000001698 -0.000001150 17 6 -0.000000433 -0.000002681 -0.000001649 18 6 -0.000000007 -0.000001490 -0.000000926 19 6 -0.000000004 0.000001224 0.000000752 20 6 -0.000000008 -0.000000800 -0.000000524 21 6 -0.000000778 -0.000001267 -0.000000625 22 6 -0.000000804 -0.000000577 -0.000000221 23 6 0.000000104 0.000000476 0.000000355 24 6 0.000000775 0.000000978 0.000000493 25 6 0.000000734 0.000000354 0.000000013 26 6 0.000000559 0.000000266 0.000000026 27 6 0.000001191 0.000001393 0.000000677 28 6 0.000001542 0.000001783 0.000000801 29 6 0.000001196 0.000001061 0.000000425 30 6 0.000000481 -0.000000053 -0.000000109 31 6 0.000000241 -0.000000428 -0.000000348 32 1 -0.000003069 0.000003053 0.000002666 33 1 -0.000002324 0.000000825 0.000000981 34 1 0.000000575 0.000000484 0.000000137 35 1 0.000000388 -0.000001963 -0.000001353 36 1 -0.000000765 -0.000003300 -0.000002001 37 1 -0.000001360 -0.000002121 -0.000001058 38 1 -0.000001336 -0.000000942 -0.000000301 39 1 0.000001359 0.000001849 0.000000890 40 1 0.000001331 0.000000659 0.000000144 41 1 0.000001508 0.000001977 0.000000950 42 1 0.000001459 0.000001392 0.000000567 43 1 0.000000216 -0.000000640 -0.000000465 44 1 -0.000001854 -0.000001014 -0.000000222 45 1 -0.000001727 -0.000000680 -0.000000070 46 1 0.000002775 -0.000000367 -0.000000852 47 1 0.000002793 -0.000001874 -0.000001842 48 1 0.000002666 -0.000000858 -0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001388 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 0.000000028 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= 6.18D-11 DEPred=-1.07D-11 R=-5.78D+00 Trust test=-5.78D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00263 0.00306 0.00323 0.00448 0.00782 Eigenvalues --- 0.00872 0.00997 0.01493 0.01607 0.01654 Eigenvalues --- 0.01811 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02179 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02238 0.02243 0.02286 0.02308 0.02442 Eigenvalues --- 0.02490 0.02600 0.03192 0.03479 0.04602 Eigenvalues --- 0.04815 0.04871 0.05163 0.05530 0.05556 Eigenvalues --- 0.05642 0.06050 0.06461 0.06715 0.06963 Eigenvalues --- 0.07608 0.08473 0.08499 0.09431 0.12540 Eigenvalues --- 0.15164 0.15668 0.15785 0.15920 0.15994 Eigenvalues --- 0.15999 0.16002 0.16004 0.16006 0.16017 Eigenvalues --- 0.16028 0.16057 0.16142 0.16945 0.18447 Eigenvalues --- 0.19399 0.20214 0.20923 0.22022 0.22144 Eigenvalues --- 0.22669 0.22990 0.23441 0.23673 0.23955 Eigenvalues --- 0.24448 0.24756 0.24925 0.24976 0.25042 Eigenvalues --- 0.25181 0.25493 0.25769 0.25856 0.27304 Eigenvalues --- 0.28166 0.29486 0.30209 0.30404 0.30501 Eigenvalues --- 0.31751 0.33374 0.34409 0.34471 0.34545 Eigenvalues --- 0.34658 0.34714 0.34998 0.35016 0.35313 Eigenvalues --- 0.35361 0.35389 0.35423 0.35437 0.35464 Eigenvalues --- 0.35727 0.35949 0.36016 0.36616 0.37161 Eigenvalues --- 0.40350 0.41322 0.42151 0.42318 0.42421 Eigenvalues --- 0.43081 0.43891 0.45373 0.46231 0.46542 Eigenvalues --- 0.46745 0.46959 0.47037 0.47202 0.47443 Eigenvalues --- 0.47876 0.47959 0.49139 0.50066 0.52247 Eigenvalues --- 0.52974 0.54095 0.54402 0.55933 0.59413 Eigenvalues --- 0.64395 0.67648 1.26373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.57742584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63425637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -3.13816 D30 0.93810 -0.00000 0.00000 -0.00001 -0.00001 0.93809 D31 3.06083 -0.00000 0.00000 -0.00001 -0.00001 3.06082 D32 -1.10928 -0.00000 0.00000 -0.00001 -0.00001 -1.10929 D33 3.05992 -0.00000 0.00000 -0.00000 -0.00000 3.05992 D34 -1.10054 0.00000 0.00000 -0.00000 -0.00000 -1.10054 D35 1.01254 -0.00000 0.00000 -0.00000 -0.00000 1.01254 D36 -1.12491 -0.00000 0.00000 -0.00000 -0.00000 -1.12491 D37 0.99782 0.00000 0.00000 -0.00000 -0.00000 0.99782 D38 3.11090 -0.00000 0.00000 -0.00000 -0.00000 3.11090 D39 -1.03829 0.00000 0.00000 -0.00000 -0.00000 -1.03830 D40 1.08110 -0.00000 0.00000 -0.00000 -0.00000 1.08110 D41 -3.13605 0.00000 0.00000 -0.00000 -0.00000 -3.13605 D42 3.13007 0.00000 0.00000 -0.00000 -0.00000 3.13007 D43 -1.03372 -0.00000 0.00000 -0.00000 -0.00000 -1.03372 D44 1.03232 0.00000 0.00000 -0.00000 -0.00000 1.03232 D45 1.03411 -0.00000 0.00000 -0.00000 -0.00000 1.03411 D46 -3.12968 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D47 -1.06364 -0.00000 0.00000 -0.00000 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-0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-7.222833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981723 6.703364 2 9 0 -2.019125 10.795485 2.824708 3 9 0 2.458102 9.483317 0.049519 4 8 0 1.048857 8.394396 4.501522 5 7 0 1.084612 11.154926 5.098722 6 7 0 2.103596 10.869117 5.935410 7 7 0 2.711660 12.476430 4.463109 8 7 0 -0.528920 7.361619 6.475423 9 7 0 3.815437 4.270368 11.915545 10 6 0 3.051753 11.688486 5.515764 11 6 0 1.465390 12.105465 4.226604 12 6 0 -0.144990 10.402898 5.142849 13 6 0 -0.085088 9.167215 4.201969 14 6 0 -1.387789 8.320205 4.370315 15 6 0 -1.375317 7.097887 3.445200 16 6 0 -1.519084 7.872604 5.797877 17 6 0 -2.201537 7.295839 8.059982 18 6 0 -0.887851 7.036260 7.763464 19 6 0 3.017122 4.742030 11.213145 20 6 0 0.112478 6.452951 8.663845 21 6 0 -0.089563 6.420073 10.051923 22 6 0 0.857722 5.856838 10.892157 23 6 0 2.035656 5.320767 10.350529 24 6 0 2.253402 5.355792 8.965938 25 6 0 1.296620 5.918300 8.134726 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200294 9.326765 2.029627 28 6 0 1.345768 9.805284 0.735361 29 6 0 0.387839 10.604194 0.126930 30 6 0 -0.755480 10.928778 0.851345 31 6 0 -0.898598 10.448956 2.144232 32 1 0 4.022044 11.722452 5.992472 33 1 0 0.811009 12.491635 3.458159 34 1 0 0.855568 7.946884 5.349864 35 1 0 -2.243423 8.954077 4.123289 36 1 0 -2.739604 7.103060 8.977557 37 1 0 -0.985866 6.854398 10.483507 38 1 0 0.697902 5.836665 11.965255 39 1 0 3.166206 4.940387 8.551269 40 1 0 1.456557 5.940844 7.062123 41 1 0 1.970594 8.710534 2.476546 42 1 0 0.536247 10.961487 -0.886377 43 1 0 -1.537084 11.549962 0.426747 44 1 0 -0.973295 11.057952 4.870497 45 1 0 -0.280342 10.077085 6.175391 46 1 0 -0.495816 6.482836 3.648750 47 1 0 -2.271333 6.491211 3.599232 48 1 0 -1.345535 7.410965 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412418 3.864392 5.493196 2.824615 0.000000 6 N 5.910258 5.165144 6.057213 3.048401 1.349096 7 N 7.602421 5.281123 5.338801 4.407878 2.190356 8 N 2.553866 5.228754 7.397036 2.729889 4.346030 9 N 9.345299 12.619928 13.031491 8.923525 10.065963 10 C 7.191940 5.809737 5.924106 3.986390 2.080445 11 C 6.560660 3.977840 5.030823 3.744478 1.345030 12 C 4.052740 3.006707 5.793421 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900253 2.441304 3.831317 15 C 3.744719 3.804173 5.649427 2.945059 5.024435 16 C 1.735699 4.199167 7.173285 2.923546 4.247551 17 C 1.715163 6.299912 9.521807 4.943129 5.870297 18 C 2.541923 6.308951 8.757194 4.029347 5.287237 19 C 8.184716 11.505389 12.141616 7.890483 9.068958 20 C 3.980243 7.582668 9.428238 4.687317 5.980278 21 C 4.700862 8.666030 10.766715 6.000075 6.952102 22 C 6.075454 9.886871 11.544495 6.878659 7.853987 23 C 6.760071 10.151442 11.118277 6.680707 7.907173 24 C 6.290422 9.249836 9.827558 5.533087 7.067630 25 C 4.973109 7.935830 8.912293 4.403704 6.056775 26 C 5.254107 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351045 2.646226 3.574200 28 C 7.602111 4.082693 1.345856 4.032708 4.574785 29 C 7.847050 3.620509 2.355493 4.945424 5.050497 30 C 6.924631 2.347068 3.613778 4.796094 4.634361 31 C 5.592082 1.355991 4.072803 3.683832 3.627744 32 H 7.984313 6.884019 6.540515 4.705180 3.122399 33 H 6.735194 3.359738 4.835465 4.234683 2.133798 34 H 4.082474 4.770199 5.746512 0.978423 3.225999 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211840 10.601492 6.004571 6.788786 37 H 4.427232 8.675079 11.297798 6.503524 7.195647 38 H 6.777358 10.748104 12.584957 7.897624 8.693833 39 H 7.115856 9.693469 9.665370 5.728333 7.407672 40 H 4.910990 7.321448 7.920153 3.569708 5.583900 41 H 6.562219 4.515097 2.593322 2.247237 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013280 43 H 7.365884 2.559652 4.513849 5.766150 5.371843 44 H 4.112580 2.312552 6.123381 3.364487 2.072794 45 H 3.470344 3.842726 6.736316 2.720303 2.045497 46 H 4.222262 4.647414 5.539221 2.601403 5.140875 47 H 3.518833 4.380670 6.627270 3.931909 5.938104 48 H 4.645730 3.477142 4.927383 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418630 6.380600 0.000000 9 N 9.068401 11.139864 7.617361 0.000000 10 C 1.321541 1.358160 5.697714 9.826947 0.000000 11 C 2.203606 1.321642 5.615918 11.226365 2.086229 12 C 2.429331 3.594723 3.342534 9.958027 3.465685 13 C 3.269805 4.340611 2.936964 9.934408 4.233514 14 C 4.597417 5.838519 2.467393 10.020242 5.689192 15 C 5.703170 6.831415 3.157244 10.328869 6.705205 16 C 4.703383 6.393435 1.304071 8.880263 5.960964 17 C 5.984671 7.994718 2.304952 7.760336 7.305166 18 C 5.194356 7.310559 1.376132 6.856446 6.497372 19 C 8.138195 10.270211 6.471682 1.163244 8.984131 20 C 5.559805 7.790008 2.454844 5.389724 6.779424 21 C 6.445899 8.704088 3.724365 4.831495 7.628944 22 C 7.158525 9.412159 4.867718 3.508887 8.229672 23 C 7.090986 9.290974 5.075291 2.592341 8.059482 24 C 6.293115 8.437355 4.238788 3.509740 7.255624 25 C 5.477115 7.648017 2.858155 4.832671 6.575295 26 C 3.964588 4.233877 4.395560 11.256472 4.548129 27 C 4.295340 4.257517 5.159175 11.407782 4.599867 28 C 5.361581 4.785059 6.514159 12.717353 5.413787 29 C 6.062380 5.263826 7.187358 13.814385 6.108327 30 C 5.833146 5.240337 6.663798 13.698330 6.068689 31 C 4.854146 4.745714 5.331747 12.485016 5.339376 32 H 2.100447 2.150474 6.321501 9.521503 1.081604 33 H 3.231117 2.150031 6.100520 12.171408 3.146382 34 H 3.231080 4.974756 1.877824 8.086146 4.341698 35 H 5.084066 6.088949 3.317827 10.925482 6.120038 36 H 6.847950 8.886485 3.348829 7.721689 8.157816 37 H 6.807931 9.029071 4.065810 5.637416 8.021798 38 H 7.978758 10.218801 5.828279 3.489238 9.021107 39 H 6.566711 8.585546 4.881132 3.491243 7.400286 40 H 5.096667 7.144511 2.510963 5.648938 6.162083 41 H 4.079327 4.321757 4.904912 10.593074 4.390211 42 H 7.000135 5.970300 8.263760 14.812608 6.916915 43 H 6.638032 5.933161 7.425974 14.616239 6.853810 44 H 3.261435 3.969501 4.054151 10.892013 4.124919 45 H 2.523502 4.200100 2.743277 9.134699 3.759598 46 H 5.587952 6.846477 2.960310 9.582370 6.570371 47 H 6.615421 7.835774 3.473628 10.542389 7.682448 48 H 6.030456 6.810519 4.158384 11.272833 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501838 2.481117 17 C 7.160562 4.732109 4.781806 3.914735 4.692338 18 C 6.613922 4.330556 4.227250 3.662228 4.346127 19 C 10.268389 8.882166 8.852263 8.889933 9.229548 20 C 7.312346 5.297715 5.226337 4.916487 5.464772 21 C 8.287093 6.321785 6.462877 6.129973 6.764716 22 C 9.156648 7.397745 7.523703 7.324270 7.872981 23 C 9.157499 7.596262 7.556289 7.515289 7.904205 24 C 8.284947 6.770640 6.533826 6.570067 6.832353 25 C 7.320035 5.580428 5.284992 5.210182 5.524702 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552205 3.558090 2.529177 3.631826 3.688565 28 C 4.182574 4.690997 3.804189 4.784421 4.698673 29 C 4.496917 5.048156 4.346782 5.135736 5.139438 30 C 4.208234 4.366493 3.844374 4.425790 4.667762 31 C 3.559317 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848673 3.522501 4.802870 5.820025 34 H 4.350562 2.660070 1.921380 2.476194 3.053749 35 H 4.867979 2.746271 2.170260 1.093125 2.158437 36 H 8.079455 5.685590 5.840670 4.953335 5.698095 37 H 8.528259 6.466958 6.754128 6.299306 7.053277 38 H 9.988674 8.252646 8.483764 8.258402 8.858908 39 H 8.540132 7.240191 6.881380 7.045738 7.166043 40 H 6.785484 5.114537 4.578932 4.582303 4.737129 41 H 3.852725 3.801179 2.722402 3.875236 3.838494 42 H 5.321144 6.093248 5.431090 6.189596 6.110977 43 H 4.874664 5.049288 4.694473 5.099544 5.381282 44 H 2.731130 1.090579 2.193337 2.813760 4.227908 45 H 3.310541 1.091154 2.181831 2.751612 4.186709 46 H 5.982825 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204963 6.706514 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976826 8.524916 12.813363 9.496714 30 C 5.864424 8.200840 7.933890 12.644180 9.045526 31 C 4.513503 6.829047 6.574373 11.408201 7.713344 32 H 6.750058 7.912171 7.014547 8.774485 7.084390 33 H 5.677944 7.566273 7.154222 11.183162 8.003300 34 H 2.417686 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611521 2.942011 37 H 4.824541 2.747035 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766226 4.026585 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048372 9.604958 13.828768 10.569448 43 H 6.509403 8.763865 8.638428 13.543822 9.826005 44 H 3.362195 5.082803 4.954853 9.800178 6.064193 45 H 2.556704 3.870142 3.483915 8.044567 4.413736 46 H 2.756317 4.798898 4.170233 8.520048 5.051940 47 H 2.703362 4.533276 4.421757 9.433932 5.597707 48 H 3.435156 5.727175 5.397663 10.191042 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969141 9.001210 8.951524 7.851807 6.651558 27 C 8.629591 9.523770 9.272716 8.061643 6.992793 28 C 10.015896 10.908205 10.631947 9.400223 8.358329 29 C 10.781479 11.774902 11.625485 10.447685 9.322462 30 C 10.267547 11.364194 11.378697 10.293599 9.075442 31 C 8.911678 10.034859 10.111947 9.078056 7.825078 32 H 7.842173 8.271957 7.994996 7.245961 6.760574 33 H 9.008475 9.964288 10.021271 9.128876 8.081759 34 H 5.033268 5.923286 5.770247 4.663014 3.473491 35 H 6.797719 8.063967 8.383912 7.524649 6.151379 36 H 2.939974 4.261398 5.278706 5.289914 4.290120 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177824 8.955701 8.572886 7.310711 6.345535 42 H 11.860122 12.841132 12.662307 11.464753 10.363021 43 H 11.002504 12.152019 12.249441 11.209519 9.957833 44 H 7.009856 8.164840 8.485272 7.726503 6.497979 45 H 5.332695 6.430673 6.739302 6.041326 4.860175 46 H 6.416355 7.395329 7.257590 6.091053 4.863694 47 H 6.811931 7.961167 8.093214 7.110833 5.799071 48 H 7.819025 8.911516 8.890399 7.765941 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515602 5.422705 6.202838 6.990174 7.062991 33 H 3.023743 3.494088 3.862134 3.852090 3.419341 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291043 9.587809 10.018605 9.198271 37 H 8.272841 9.075240 10.448473 11.099853 10.460984 38 H 9.976814 10.542766 11.928126 12.766026 12.311009 39 H 8.078108 8.101663 9.384543 10.524615 10.513291 40 H 5.842169 6.070927 7.414452 8.425313 8.267186 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973920 4.903731 4.955806 4.027122 45 H 3.453105 4.465717 5.684368 6.108044 5.412634 46 H 3.330245 3.685957 4.787267 5.492691 5.259211 47 H 4.009712 4.749339 5.680516 6.003725 5.435135 48 H 2.665281 3.207407 3.967527 4.284911 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375222 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969348 4.922935 0.000000 35 H 2.821327 7.100268 4.720833 3.481762 0.000000 36 H 7.828068 8.716042 8.491604 5.176626 5.218848 37 H 9.081407 8.303403 9.184917 5.562256 6.814871 38 H 10.966975 9.020340 10.801486 6.945595 8.936782 39 H 9.376411 7.299062 9.407872 4.962567 8.061066 40 H 7.074990 6.415049 7.504541 2.705035 5.604121 41 H 3.371173 5.063777 4.074914 3.175280 4.530895 42 H 3.392059 7.749092 4.614308 6.934010 6.070668 43 H 2.137670 7.868352 3.948386 6.553170 4.571866 44 H 2.794454 5.162732 2.689588 3.640505 2.568625 45 H 4.095213 4.609904 3.795319 2.551381 3.053843 46 H 4.260976 7.304633 6.152217 2.619821 3.063714 47 H 4.434543 8.526434 6.747282 3.867972 2.518159 48 H 3.081185 7.766455 5.620246 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324933 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303766 4.963535 4.307103 0.000000 40 H 4.756827 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734834 9.995723 7.248845 5.381722 42 H 11.086742 12.184386 13.836704 11.499543 9.446295 43 H 9.712742 11.112632 13.068057 11.481084 9.189794 44 H 5.969000 7.012553 8.966066 8.252767 6.073895 45 H 4.769164 5.426171 7.242972 6.626398 4.572921 46 H 5.815106 6.862369 8.426551 6.310646 3.969463 47 H 5.433233 7.012672 8.901412 7.516286 5.117782 48 H 6.732365 8.112309 9.908608 8.019880 5.635969 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952279 4.506312 0.000000 45 H 4.540444 7.163627 6.065944 1.773424 0.000000 46 H 3.524184 6.456844 6.094366 4.759447 4.398747 47 H 4.917292 6.927233 6.016207 4.914890 4.843464 48 H 3.562542 5.190035 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594248542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050274363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000019 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3335 927. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000178 -0.000003118 -0.000001994 2 9 -0.000000454 -0.000001525 -0.000000902 3 9 0.000002210 0.000002867 0.000001360 4 8 0.000000627 0.000000811 0.000000258 5 7 -0.000001991 0.000000884 0.000000791 6 7 -0.000002209 0.000001398 0.000001561 7 7 -0.000003016 0.000002326 0.000002144 8 7 0.000000426 -0.000000928 -0.000000666 9 7 0.000000054 0.000001750 0.000001140 10 6 -0.000002703 0.000002176 0.000002079 11 6 -0.000002371 0.000001183 0.000001268 12 6 -0.000001519 -0.000000481 0.000000086 13 6 0.000000249 -0.000000071 -0.000000119 14 6 0.000000762 -0.000001373 -0.000000943 15 6 0.000002389 -0.000001025 -0.000001180 16 6 0.000000333 -0.000001602 -0.000001199 17 6 -0.000000442 -0.000002638 -0.000001680 18 6 -0.000000014 -0.000001506 -0.000000969 19 6 -0.000000115 0.000001278 0.000000639 20 6 0.000000000 -0.000000819 -0.000000483 21 6 -0.000000750 -0.000001217 -0.000000636 22 6 -0.000000519 -0.000000682 -0.000000280 23 6 -0.000000029 0.000000542 0.000000395 24 6 0.000000732 0.000000962 0.000000597 25 6 0.000000795 0.000000247 0.000000061 26 6 0.000000517 0.000000287 0.000000112 27 6 0.000001303 0.000001407 0.000000573 28 6 0.000001484 0.000001772 0.000000880 29 6 0.000001217 0.000001073 0.000000416 30 6 0.000000569 -0.000000062 -0.000000202 31 6 0.000000117 -0.000000402 -0.000000266 32 1 -0.000003031 0.000003075 0.000002677 33 1 -0.000002267 0.000000767 0.000001067 34 1 0.000000527 0.000000435 0.000000260 35 1 0.000000363 -0.000001943 -0.000001364 36 1 -0.000000712 -0.000003332 -0.000001974 37 1 -0.000001396 -0.000002054 -0.000001060 38 1 -0.000001334 -0.000000906 -0.000000343 39 1 0.000001305 0.000001830 0.000000894 40 1 0.000001298 0.000000649 0.000000102 41 1 0.000001502 0.000001977 0.000000950 42 1 0.000001445 0.000001387 0.000000599 43 1 0.000000211 -0.000000645 -0.000000469 44 1 -0.000001842 -0.000000989 -0.000000292 45 1 -0.000001734 -0.000000639 -0.000000003 46 1 0.000002751 -0.000000369 -0.000000861 47 1 0.000002773 -0.000001898 -0.000001857 48 1 0.000002668 -0.000000858 -0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001387 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 0.000000045 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= -5.14D-11 DEPred=-7.22D-12 R= 7.11D+00 Trust test= 7.11D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00253 0.00315 0.00355 0.00492 0.00763 Eigenvalues --- 0.00874 0.01000 0.01493 0.01607 0.01655 Eigenvalues --- 0.01810 0.01906 0.02045 0.02064 0.02125 Eigenvalues --- 0.02139 0.02155 0.02171 0.02179 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02286 0.02310 0.02441 Eigenvalues --- 0.02490 0.02605 0.03193 0.03481 0.04603 Eigenvalues --- 0.04815 0.04895 0.05164 0.05526 0.05551 Eigenvalues --- 0.05642 0.06050 0.06483 0.06738 0.06958 Eigenvalues --- 0.07522 0.08460 0.08497 0.09430 0.12517 Eigenvalues --- 0.15038 0.15657 0.15773 0.15915 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16017 Eigenvalues --- 0.16028 0.16056 0.16136 0.16903 0.18446 Eigenvalues --- 0.19380 0.20188 0.20968 0.22020 0.22145 Eigenvalues --- 0.22688 0.22990 0.23444 0.23676 0.23941 Eigenvalues --- 0.24439 0.24753 0.24918 0.24975 0.25040 Eigenvalues --- 0.25179 0.25486 0.25758 0.25852 0.27261 Eigenvalues --- 0.28160 0.29480 0.30207 0.30401 0.30491 Eigenvalues --- 0.31707 0.33372 0.34406 0.34468 0.34540 Eigenvalues --- 0.34656 0.34711 0.34996 0.35012 0.35314 Eigenvalues --- 0.35361 0.35389 0.35424 0.35438 0.35464 Eigenvalues --- 0.35725 0.35948 0.36014 0.36614 0.37167 Eigenvalues --- 0.40240 0.41298 0.42138 0.42316 0.42445 Eigenvalues --- 0.43055 0.43903 0.45372 0.46230 0.46517 Eigenvalues --- 0.46769 0.46960 0.47035 0.47196 0.47438 Eigenvalues --- 0.47874 0.47953 0.49104 0.50056 0.52224 Eigenvalues --- 0.52970 0.54087 0.54411 0.55915 0.59411 Eigenvalues --- 0.64332 0.67615 1.26324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.13740996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53209051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 -0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 -0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 -0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94219 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 -0.00000 -0.00000 -3.05314 D13 0.09609 0.00000 0.00000 -0.00000 -0.00000 0.09609 D14 -1.55951 0.00000 0.00000 0.00001 0.00001 -1.55950 D15 2.58406 0.00000 0.00000 0.00001 0.00001 2.58407 D16 0.53484 0.00000 0.00000 0.00001 0.00001 0.53485 D17 1.47346 0.00000 0.00000 0.00001 0.00001 1.47347 D18 -0.66616 0.00000 0.00000 0.00002 0.00002 -0.66615 D19 -2.71538 0.00000 0.00000 0.00002 0.00002 -2.71537 D20 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12923 D22 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D26 -0.00869 -0.00000 0.00000 -0.00000 -0.00000 -0.00869 D27 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D28 0.01489 -0.00000 0.00000 0.00000 0.00000 0.01489 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D84 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 -0.00000 -0.00000 -0.00417 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-1.435316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981727 6.703364 2 9 0 -2.019127 10.795475 2.824705 3 9 0 2.458117 9.483335 0.049530 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084604 11.154930 5.098721 6 7 0 2.103595 10.869120 5.935399 7 7 0 2.711635 12.476454 4.463111 8 7 0 -0.528919 7.361612 6.475421 9 7 0 3.815431 4.270354 11.915541 10 6 0 3.051743 11.688502 5.515754 11 6 0 1.465367 12.105481 4.226610 12 6 0 -0.144994 10.402893 5.142850 13 6 0 -0.085086 9.167211 4.201970 14 6 0 -1.387787 8.320198 4.370312 15 6 0 -1.375308 7.097880 3.445199 16 6 0 -1.519083 7.872599 5.797875 17 6 0 -2.201533 7.295845 8.059983 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017118 4.742018 11.213142 20 6 0 0.112479 6.452948 8.663844 21 6 0 -0.089544 6.420110 10.051926 22 6 0 0.857740 5.856872 10.892160 23 6 0 2.035653 5.320758 10.350527 24 6 0 2.253380 5.355744 8.965932 25 6 0 1.296600 5.918256 8.134721 26 6 0 0.059699 9.645613 2.766268 27 6 0 1.200302 9.326772 2.029632 28 6 0 1.345779 9.805294 0.735368 29 6 0 0.387849 10.604201 0.126935 30 6 0 -0.755476 10.928777 0.851346 31 6 0 -0.898596 10.448952 2.144233 32 1 0 4.022036 11.722471 5.992456 33 1 0 0.810977 12.491652 3.458174 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243421 8.954067 4.123284 36 1 0 -2.739598 7.103070 8.977561 37 1 0 -0.985829 6.854470 10.483511 38 1 0 0.697937 5.836730 11.965261 39 1 0 3.166167 4.940306 8.551260 40 1 0 1.456521 5.940772 7.062114 41 1 0 1.970604 8.710544 2.476553 42 1 0 0.536258 10.961497 -0.886370 43 1 0 -1.537081 11.549958 0.426746 44 1 0 -0.973303 11.057943 4.870498 45 1 0 -0.280343 10.077081 6.175393 46 1 0 -0.495807 6.482830 3.648752 47 1 0 -2.271324 6.491202 3.599226 48 1 0 -1.345521 7.410957 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412409 3.864389 5.493187 2.824620 0.000000 6 N 5.910255 5.165141 6.057189 3.048399 1.349096 7 N 7.602411 5.281115 5.338795 4.407892 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346035 9 N 9.345298 12.619928 13.031489 8.923524 10.065975 10 C 7.191936 5.809730 5.924083 3.986396 2.080445 11 C 6.560647 3.977833 5.030825 3.744492 1.345030 12 C 4.052729 3.006709 5.793417 2.422943 1.442018 13 C 4.016823 2.878996 4.879608 1.404568 2.474543 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744726 3.804172 5.649434 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299906 9.521807 4.943126 5.870290 18 C 2.541923 6.308948 8.757194 4.029345 5.287236 19 C 8.184714 11.505389 12.141614 7.890482 9.068969 20 C 3.980243 7.582666 9.428238 4.687316 5.980281 21 C 4.700863 8.666016 10.766701 6.000060 6.952077 22 C 6.075454 9.886859 11.544482 6.878646 7.853968 23 C 6.760069 10.151441 11.118276 6.680706 7.907181 24 C 6.290419 9.249846 9.827571 5.533101 7.067667 25 C 4.973106 7.935841 8.912307 4.403720 6.056813 26 C 5.254104 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574776 29 C 7.847049 3.620508 2.355493 4.945423 5.050488 30 C 6.924629 2.347068 3.613778 4.796094 4.634353 31 C 5.592078 1.355991 4.072803 3.683832 3.627739 32 H 7.984312 6.884012 6.540485 4.705184 3.122399 33 H 6.735176 3.359730 4.835483 4.234701 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226006 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211835 10.601493 6.004568 6.788777 37 H 4.427233 8.675053 11.297772 6.503498 7.195597 38 H 6.777359 10.748086 12.584935 7.897604 8.693798 39 H 7.115853 9.693488 9.665395 5.728357 7.407731 40 H 4.910985 7.321469 7.920182 3.569744 5.583967 41 H 6.562220 4.515097 2.593322 2.247236 3.692666 42 H 8.885880 4.508840 2.598926 5.990174 6.013270 43 H 7.365881 2.559652 4.513849 5.766150 5.371836 44 H 4.112565 2.312554 6.123378 3.364487 2.072793 45 H 3.470334 3.842730 6.736312 2.720303 2.045498 46 H 4.222267 4.647415 5.539233 2.601402 5.140878 47 H 3.518845 4.380667 6.627278 3.931908 5.938105 48 H 4.645736 3.477142 4.927390 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418639 6.380611 0.000000 9 N 9.068418 11.139891 7.617360 0.000000 10 C 1.321541 1.358160 5.697725 9.826974 0.000000 11 C 2.203607 1.321642 5.615926 11.226383 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269801 4.340615 2.936964 9.934407 4.233513 14 C 4.597418 5.838522 2.467392 10.020239 5.689194 15 C 5.703167 6.831421 3.157241 10.328861 6.705206 16 C 4.703387 6.393438 1.304071 8.880262 5.960969 17 C 5.984671 7.994712 2.304952 7.760334 7.305166 18 C 5.194361 7.310563 1.376132 6.856445 6.497380 19 C 8.138211 10.270236 6.471681 1.163244 8.984156 20 C 5.559814 7.790019 2.454844 5.389723 6.779437 21 C 6.445878 8.704066 3.724361 4.831495 7.628924 22 C 7.158510 9.412144 4.867715 3.508887 8.229659 23 C 7.091001 9.290996 5.075289 2.592341 8.059505 24 C 6.293162 8.437411 4.238790 3.509739 7.255683 25 C 5.477163 7.648072 2.858159 4.832670 6.575351 26 C 3.964577 4.233875 4.395560 11.256471 4.548120 27 C 4.295322 4.257516 5.159176 11.407781 4.599853 28 C 5.361560 4.785052 6.514160 12.717351 5.413767 29 C 6.062361 5.263814 7.187358 13.814383 6.108307 30 C 5.833133 5.240325 6.663798 13.698329 6.068673 31 C 4.854136 4.745707 5.331747 12.485015 5.339365 32 H 2.100447 2.150474 6.321514 9.521537 1.081604 33 H 3.231117 2.150031 6.100526 12.171424 3.146382 34 H 3.231085 4.974772 1.877824 8.086145 4.341708 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847949 8.886476 3.348828 7.721685 8.157814 37 H 6.807884 9.029018 4.065802 5.637417 8.021749 38 H 7.978725 10.218765 5.828274 3.489238 9.021074 39 H 6.566782 8.585633 4.881136 3.491242 7.400374 40 H 5.096745 7.144598 2.510970 5.648938 6.162172 41 H 4.079308 4.321761 4.904913 10.593072 4.390198 42 H 7.000115 5.970286 8.263761 14.812607 6.916892 43 H 6.638020 5.933146 7.425974 14.616238 6.853794 44 H 3.261437 3.969497 4.054148 10.892014 4.124919 45 H 2.523507 4.200100 2.743279 9.134700 3.759601 46 H 5.587950 6.846488 2.960305 9.582360 6.570375 47 H 6.615420 7.835778 3.473627 10.542384 7.682450 48 H 6.030449 6.810521 4.158380 11.272824 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545382 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160552 4.732099 4.781802 3.914736 4.692342 18 C 6.613922 4.330550 4.227247 3.662227 4.346127 19 C 10.268405 8.882167 8.852262 8.889931 9.229541 20 C 7.312351 5.297712 5.226335 4.916486 5.464770 21 C 8.287068 6.321760 6.462861 6.129968 6.764718 22 C 9.156630 7.397725 7.523690 7.324265 7.872981 23 C 9.157513 7.596263 7.556288 7.515287 7.904200 24 C 8.284992 6.770662 6.533838 6.570069 6.832343 25 C 7.320079 5.580452 5.285006 5.210185 5.524692 26 C 3.187389 2.502702 1.520221 2.534739 3.001856 27 C 3.552210 3.558087 2.529177 3.631829 3.688571 28 C 4.182575 4.690994 3.804189 4.784424 4.698679 29 C 4.496913 5.048153 4.346782 5.135738 5.139444 30 C 4.208228 4.366492 3.844374 4.425791 4.667766 31 C 3.559313 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593406 7.550277 33 H 1.080671 2.848672 3.522509 4.802873 5.820033 34 H 4.350577 2.660071 1.921381 2.476194 3.053746 35 H 4.867976 2.746272 2.170260 1.093125 2.158437 36 H 8.079442 5.685579 5.840666 4.953336 5.698100 37 H 8.528206 6.466913 6.754100 6.299296 7.053282 38 H 9.988638 8.252615 8.483744 8.258395 8.858911 39 H 8.540202 7.240227 6.881402 7.045742 7.166029 40 H 6.785559 5.114582 4.578962 4.582309 4.737112 41 H 3.852734 3.801176 2.722401 3.875239 3.838500 42 H 5.321138 6.093246 5.431090 6.189598 6.110983 43 H 4.874655 5.049287 4.694473 5.099544 5.381284 44 H 2.731124 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751615 4.186711 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712259 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403091 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717579 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877231 11.756440 8.695975 29 C 6.577051 8.976824 8.524915 12.813361 9.496712 30 C 5.864424 8.200837 7.933888 12.644179 9.045525 31 C 4.513502 6.829044 6.574370 11.408200 7.713343 32 H 6.750065 7.912174 7.014558 8.774517 7.084407 33 H 5.677942 7.566259 7.154218 11.183176 8.003302 34 H 2.417685 4.136963 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747041 2.727876 4.584582 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631273 2.673415 3.409659 40 H 3.766228 4.026578 2.681055 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048370 9.604957 13.828766 10.569446 43 H 6.509402 8.763862 8.638425 13.543821 9.826003 44 H 3.362189 5.082789 4.954845 9.800178 6.064188 45 H 2.556704 3.870132 3.483910 8.044567 4.413733 46 H 2.756316 4.798901 4.170231 8.520039 5.051935 47 H 2.703365 4.533285 4.421760 9.433927 5.597708 48 H 3.435156 5.727179 5.397663 10.191034 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969126 9.001197 8.951522 7.851818 6.651571 27 C 8.629576 9.523757 9.272715 8.061656 6.992807 28 C 10.015881 10.908191 10.631946 9.400235 8.358343 29 C 10.781464 11.774888 11.625483 10.447697 9.322475 30 C 10.267532 11.364182 11.378695 10.293610 9.075455 31 C 8.911664 10.034846 10.111946 9.078067 7.825090 32 H 7.842156 8.271948 7.995025 7.246028 6.760637 33 H 9.008447 9.964268 10.021281 9.128916 8.081798 34 H 5.033254 5.923274 5.770246 4.663025 3.473506 35 H 6.797714 8.063963 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877897 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177810 8.955688 8.572884 7.310724 6.345550 42 H 11.860108 12.841118 12.662305 11.464765 10.363034 43 H 11.002490 12.152007 12.249440 11.209530 9.957845 44 H 7.009830 8.164819 8.485271 7.726521 6.497998 45 H 5.332668 6.430652 6.739301 6.041348 4.860199 46 H 6.416356 7.395327 7.257581 6.091039 4.863680 47 H 6.811942 7.961174 8.093210 7.110819 5.799057 48 H 7.819024 8.911513 8.890392 7.765931 6.489638 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515591 5.422686 6.202813 6.990149 7.062973 33 H 3.023754 3.494106 3.862150 3.852098 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061356 4.101102 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272814 9.075214 10.448447 11.099826 10.460958 38 H 9.976794 10.542745 11.928105 12.766005 12.310989 39 H 8.078130 8.101687 9.384566 10.524638 10.513312 40 H 5.842197 6.070957 7.414480 8.425340 8.267211 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027122 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330250 3.685966 4.787276 5.492699 5.259216 47 H 4.009713 4.749344 5.680522 6.003729 5.435137 48 H 2.665282 3.207411 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375210 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969359 4.922950 0.000000 35 H 2.821326 7.100269 4.720829 3.481762 0.000000 36 H 7.828064 8.716044 8.491586 5.176623 5.218849 37 H 9.081381 8.303356 9.184862 5.562233 6.814861 38 H 10.966955 9.020309 10.801449 6.945577 8.936776 39 H 9.376432 7.299161 9.407937 4.962588 8.061072 40 H 7.075015 6.415145 7.504609 2.705072 5.604127 41 H 3.371173 5.063759 4.074935 3.175280 4.530897 42 H 3.392059 7.749064 4.614316 6.934011 6.070669 43 H 2.137670 7.868333 3.948381 6.553170 4.571866 44 H 2.794454 5.162732 2.689579 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551382 3.053847 46 H 4.260979 7.304635 6.152231 2.619818 3.063715 47 H 4.434543 8.526436 6.747286 3.867970 2.518158 48 H 3.081186 7.766449 5.620255 3.720713 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324951 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734809 9.995702 7.248871 5.381755 42 H 11.086741 12.184360 13.836683 11.499566 9.446321 43 H 9.712739 11.112606 13.068037 11.481104 9.189817 44 H 5.968985 7.012507 8.966034 8.252799 6.073933 45 H 4.769153 5.426123 7.242939 6.626434 4.572967 46 H 5.815109 6.862373 8.426552 6.310627 3.969440 47 H 5.433245 7.012692 8.901426 7.516264 5.117753 48 H 6.732371 8.112310 9.908608 8.019867 5.635955 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506312 0.000000 45 H 4.540441 7.163626 6.065945 1.773425 0.000000 46 H 3.524194 6.456853 6.094371 4.759445 4.398747 47 H 4.917298 6.927238 6.016207 4.914886 4.843466 48 H 3.562546 5.190042 4.588581 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595136330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051162008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000023 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3367 640. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000302 -0.000003074 -0.000001926 2 9 -0.000000465 -0.000001510 -0.000000887 3 9 0.000002242 0.000002840 0.000001349 4 8 0.000000678 0.000000785 0.000000447 5 7 -0.000002102 0.000000673 0.000001044 6 7 -0.000002334 0.000001481 0.000001368 7 7 -0.000002681 0.000002226 0.000002066 8 7 0.000000378 -0.000000912 -0.000000762 9 7 0.000000046 0.000001757 0.000001130 10 6 -0.000002770 0.000002353 0.000002142 11 6 -0.000002461 0.000001117 0.000001337 12 6 -0.000001361 -0.000000294 0.000000056 13 6 0.000000017 -0.000000113 -0.000000136 14 6 0.000000831 -0.000001192 -0.000001041 15 6 0.000002318 -0.000001100 -0.000001246 16 6 0.000000479 -0.000001742 -0.000001108 17 6 -0.000000362 -0.000002687 -0.000001665 18 6 0.000000014 -0.000001497 -0.000000946 19 6 0.000000077 0.000001159 0.000000832 20 6 -0.000000026 -0.000000783 -0.000000583 21 6 -0.000000771 -0.000001272 -0.000000634 22 6 -0.000000856 -0.000000548 -0.000000202 23 6 0.000000077 0.000000499 0.000000330 24 6 0.000000761 0.000000992 0.000000424 25 6 0.000000714 0.000000366 0.000000022 26 6 0.000000561 0.000000247 0.000000030 27 6 0.000001186 0.000001386 0.000000696 28 6 0.000001503 0.000001798 0.000000811 29 6 0.000001213 0.000001060 0.000000408 30 6 0.000000474 -0.000000053 -0.000000091 31 6 0.000000222 -0.000000429 -0.000000342 32 1 -0.000003035 0.000003063 0.000002677 33 1 -0.000002293 0.000000832 0.000001001 34 1 0.000000575 0.000000474 0.000000136 35 1 0.000000386 -0.000001960 -0.000001354 36 1 -0.000000777 -0.000003295 -0.000002001 37 1 -0.000001367 -0.000002129 -0.000001052 38 1 -0.000001336 -0.000000949 -0.000000299 39 1 0.000001367 0.000001851 0.000000891 40 1 0.000001336 0.000000660 0.000000157 41 1 0.000001511 0.000001975 0.000000946 42 1 0.000001457 0.000001391 0.000000571 43 1 0.000000217 -0.000000641 -0.000000466 44 1 -0.000001855 -0.000001017 -0.000000213 45 1 -0.000001722 -0.000000688 -0.000000079 46 1 0.000002776 -0.000000365 -0.000000850 47 1 0.000002791 -0.000001877 -0.000001841 48 1 0.000002667 -0.000000859 -0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001388 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 0.000000032 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= 2.36D-11 DEPred=-1.44D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00266 0.00308 0.00327 0.00451 0.00783 Eigenvalues --- 0.00872 0.00998 0.01495 0.01609 0.01655 Eigenvalues --- 0.01811 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02179 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02310 0.02443 Eigenvalues --- 0.02490 0.02602 0.03192 0.03478 0.04603 Eigenvalues --- 0.04815 0.04876 0.05163 0.05530 0.05556 Eigenvalues --- 0.05642 0.06051 0.06461 0.06730 0.06955 Eigenvalues --- 0.07607 0.08478 0.08500 0.09429 0.12546 Eigenvalues --- 0.15202 0.15665 0.15788 0.15920 0.15993 Eigenvalues --- 0.15999 0.16002 0.16004 0.16006 0.16017 Eigenvalues --- 0.16028 0.16056 0.16144 0.16969 0.18460 Eigenvalues --- 0.19400 0.20220 0.20922 0.22022 0.22146 Eigenvalues --- 0.22675 0.22992 0.23441 0.23675 0.23959 Eigenvalues --- 0.24448 0.24757 0.24931 0.24976 0.25042 Eigenvalues --- 0.25181 0.25499 0.25772 0.25856 0.27306 Eigenvalues --- 0.28152 0.29484 0.30212 0.30404 0.30507 Eigenvalues --- 0.31760 0.33374 0.34408 0.34474 0.34545 Eigenvalues --- 0.34658 0.34712 0.35000 0.35009 0.35313 Eigenvalues --- 0.35361 0.35389 0.35423 0.35437 0.35464 Eigenvalues --- 0.35729 0.35949 0.36016 0.36609 0.37168 Eigenvalues --- 0.40328 0.41303 0.42159 0.42320 0.42450 Eigenvalues --- 0.43073 0.43898 0.45373 0.46235 0.46554 Eigenvalues --- 0.46747 0.46962 0.47040 0.47195 0.47449 Eigenvalues --- 0.47875 0.47958 0.49144 0.50062 0.52251 Eigenvalues --- 0.52980 0.54096 0.54400 0.55944 0.59413 Eigenvalues --- 0.64422 0.67643 1.26349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.47654837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66143191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 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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=-1.154353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981724 6.703364 2 9 0 -2.019125 10.795485 2.824708 3 9 0 2.458102 9.483316 0.049519 4 8 0 1.048858 8.394397 4.501523 5 7 0 1.084612 11.154927 5.098722 6 7 0 2.103595 10.869118 5.935410 7 7 0 2.711660 12.476430 4.463109 8 7 0 -0.528919 7.361618 6.475423 9 7 0 3.815436 4.270366 11.915544 10 6 0 3.051753 11.688487 5.515764 11 6 0 1.465390 12.105465 4.226603 12 6 0 -0.144990 10.402898 5.142849 13 6 0 -0.085088 9.167215 4.201969 14 6 0 -1.387789 8.320205 4.370315 15 6 0 -1.375316 7.097887 3.445200 16 6 0 -1.519084 7.872605 5.797877 17 6 0 -2.201536 7.295840 8.059982 18 6 0 -0.887851 7.036260 7.763464 19 6 0 3.017122 4.742028 11.213144 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089563 6.420073 10.051923 22 6 0 0.857721 5.856837 10.892157 23 6 0 2.035656 5.320766 10.350529 24 6 0 2.253402 5.355791 8.965938 25 6 0 1.296620 5.918300 8.134726 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200294 9.326765 2.029626 28 6 0 1.345768 9.805284 0.735361 29 6 0 0.387839 10.604194 0.126929 30 6 0 -0.755481 10.928777 0.851344 31 6 0 -0.898598 10.448956 2.144232 32 1 0 4.022043 11.722453 5.992472 33 1 0 0.811008 12.491634 3.458158 34 1 0 0.855568 7.946884 5.349864 35 1 0 -2.243422 8.954077 4.123289 36 1 0 -2.739603 7.103062 8.977558 37 1 0 -0.985866 6.854397 10.483507 38 1 0 0.697902 5.836664 11.965255 39 1 0 3.166206 4.940386 8.551269 40 1 0 1.456558 5.940844 7.062123 41 1 0 1.970594 8.710534 2.476546 42 1 0 0.536246 10.961486 -0.886378 43 1 0 -1.537084 11.549961 0.426746 44 1 0 -0.973296 11.057952 4.870497 45 1 0 -0.280342 10.077086 6.175391 46 1 0 -0.495815 6.482837 3.648750 47 1 0 -2.271332 6.491211 3.599232 48 1 0 -1.345534 7.410965 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890318 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412417 3.864392 5.493197 2.824615 0.000000 6 N 5.910257 5.165144 6.057214 3.048401 1.349096 7 N 7.602420 5.281123 5.338802 4.407878 2.190356 8 N 2.553866 5.228754 7.397036 2.729889 4.346030 9 N 9.345299 12.619928 13.031491 8.923525 10.065965 10 C 7.191939 5.809736 5.924106 3.986390 2.080445 11 C 6.560659 3.977839 5.030823 3.744477 1.345030 12 C 4.052739 3.006707 5.793421 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900253 2.441304 3.831317 15 C 3.744720 3.804173 5.649426 2.945059 5.024435 16 C 1.735699 4.199167 7.173285 2.923546 4.247551 17 C 1.715163 6.299911 9.521807 4.943129 5.870297 18 C 2.541923 6.308951 8.757194 4.029347 5.287237 19 C 8.184716 11.505389 12.141617 7.890483 9.068959 20 C 3.980243 7.582668 9.428239 4.687318 5.980278 21 C 4.700862 8.666030 10.766715 6.000076 6.952103 22 C 6.075454 9.886871 11.544495 6.878659 7.853988 23 C 6.760071 10.151442 11.118278 6.680707 7.907174 24 C 6.290422 9.249836 9.827559 5.533088 7.067631 25 C 4.973109 7.935830 8.912293 4.403704 6.056776 26 C 5.254106 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351045 2.646226 3.574200 28 C 7.602110 4.082693 1.345856 4.032708 4.574786 29 C 7.847050 3.620509 2.355493 4.945424 5.050497 30 C 6.924631 2.347068 3.613778 4.796095 4.634361 31 C 5.592082 1.355991 4.072803 3.683832 3.627744 32 H 7.984312 6.884019 6.540516 4.705181 3.122399 33 H 6.735192 3.359738 4.835465 4.234683 2.133798 34 H 4.082474 4.770199 5.746512 0.978423 3.225999 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211840 10.601492 6.004571 6.788785 37 H 4.427231 8.675079 11.297798 6.503525 7.195648 38 H 6.777358 10.748104 12.584957 7.897624 8.693834 39 H 7.115856 9.693469 9.665370 5.728333 7.407673 40 H 4.910991 7.321448 7.920153 3.569708 5.583901 41 H 6.562219 4.515097 2.593322 2.247237 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013280 43 H 7.365884 2.559652 4.513849 5.766150 5.371843 44 H 4.112579 2.312553 6.123381 3.364487 2.072794 45 H 3.470343 3.842726 6.736316 2.720303 2.045497 46 H 4.222263 4.647414 5.539221 2.601403 5.140875 47 H 3.518834 4.380671 6.627270 3.931909 5.938104 48 H 4.645730 3.477142 4.927383 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418631 6.380600 0.000000 9 N 9.068403 11.139866 7.617361 0.000000 10 C 1.321541 1.358160 5.697715 9.826949 0.000000 11 C 2.203607 1.321642 5.615919 11.226367 2.086229 12 C 2.429331 3.594723 3.342534 9.958028 3.465684 13 C 3.269805 4.340610 2.936964 9.934408 4.233514 14 C 4.597417 5.838519 2.467393 10.020242 5.689192 15 C 5.703170 6.831415 3.157244 10.328868 6.705205 16 C 4.703383 6.393435 1.304071 8.880263 5.960964 17 C 5.984670 7.994717 2.304952 7.760336 7.305165 18 C 5.194356 7.310559 1.376132 6.856446 6.497373 19 C 8.138196 10.270212 6.471682 1.163244 8.984133 20 C 5.559806 7.790009 2.454844 5.389724 6.779425 21 C 6.445901 8.704089 3.724366 4.831495 7.628945 22 C 7.158527 9.412160 4.867718 3.508887 8.229673 23 C 7.090987 9.290976 5.075291 2.592341 8.059484 24 C 6.293117 8.437356 4.238788 3.509740 7.255626 25 C 5.477116 7.648018 2.858155 4.832671 6.575296 26 C 3.964589 4.233876 4.395560 11.256473 4.548129 27 C 4.295341 4.257518 5.159175 11.407783 4.599868 28 C 5.361582 4.785060 6.514159 12.717354 5.413788 29 C 6.062380 5.263826 7.187358 13.814385 6.108327 30 C 5.833146 5.240337 6.663799 13.698330 6.068689 31 C 4.854146 4.745714 5.331747 12.485016 5.339376 32 H 2.100447 2.150474 6.321502 9.521506 1.081604 33 H 3.231117 2.150031 6.100521 12.171410 3.146382 34 H 3.231081 4.974756 1.877824 8.086146 4.341698 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847949 8.886484 3.348829 7.721689 8.157815 37 H 6.807932 9.029072 4.065810 5.637415 8.021799 38 H 7.978759 10.218802 5.828279 3.489238 9.021108 39 H 6.566713 8.585547 4.881132 3.491243 7.400288 40 H 5.096668 7.144512 2.510963 5.648938 6.162084 41 H 4.079328 4.321758 4.904912 10.593074 4.390212 42 H 7.000136 5.970300 8.263760 14.812609 6.916915 43 H 6.638032 5.933161 7.425974 14.616239 6.853810 44 H 3.261435 3.969501 4.054151 10.892014 4.124919 45 H 2.523502 4.200100 2.743278 9.134700 3.759598 46 H 5.587952 6.846477 2.960310 9.582370 6.570371 47 H 6.615421 7.835774 3.473627 10.542388 7.682448 48 H 6.030456 6.810519 4.158383 11.272832 6.881269 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501839 2.481118 17 C 7.160561 4.732109 4.781805 3.914735 4.692338 18 C 6.613922 4.330556 4.227250 3.662228 4.346127 19 C 10.268390 8.882166 8.852263 8.889933 9.229547 20 C 7.312346 5.297715 5.226337 4.916487 5.464771 21 C 8.287094 6.321786 6.462877 6.129973 6.764716 22 C 9.156649 7.397746 7.523703 7.324270 7.872981 23 C 9.157501 7.596263 7.556290 7.515289 7.904205 24 C 8.284948 6.770641 6.533827 6.570067 6.832353 25 C 7.320036 5.580429 5.284992 5.210182 5.524701 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552205 3.558090 2.529177 3.631826 3.688565 28 C 4.182574 4.690998 3.804189 4.784421 4.698673 29 C 4.496917 5.048156 4.346782 5.135735 5.139438 30 C 4.208234 4.366493 3.844374 4.425790 4.667762 31 C 3.559316 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157875 6.593404 7.550278 33 H 1.080671 2.848673 3.522500 4.802870 5.820025 34 H 4.350562 2.660070 1.921380 2.476194 3.053749 35 H 4.867978 2.746271 2.170259 1.093125 2.158437 36 H 8.079454 5.685589 5.840670 4.953335 5.698095 37 H 8.528260 6.466959 6.754128 6.299306 7.053277 38 H 9.988676 8.252647 8.483764 8.258402 8.858908 39 H 8.540133 7.240191 6.881381 7.045738 7.166043 40 H 6.785485 5.114537 4.578932 4.582303 4.737129 41 H 3.852725 3.801179 2.722402 3.875236 3.838494 42 H 5.321144 6.093249 5.431090 6.189595 6.110976 43 H 4.874664 5.049288 4.694473 5.099543 5.381282 44 H 2.731130 1.090579 2.193338 2.813760 4.227908 45 H 3.310541 1.091154 2.181831 2.751612 4.186709 46 H 5.982825 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644180 9.045526 31 C 4.513503 6.829047 6.574373 11.408201 7.713344 32 H 6.750058 7.912170 7.014548 8.774487 7.084391 33 H 5.677944 7.566273 7.154222 11.183163 8.003301 34 H 2.417686 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611521 2.942011 37 H 4.824541 2.747034 2.727877 4.584581 2.163028 38 H 6.862698 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766226 4.026585 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569448 43 H 6.509402 8.763865 8.638427 13.543822 9.826005 44 H 3.362195 5.082802 4.954853 9.800179 6.064193 45 H 2.556704 3.870142 3.483915 8.044567 4.413736 46 H 2.756317 4.798899 4.170233 8.520047 5.051939 47 H 2.703362 4.533276 4.421756 9.433931 5.597706 48 H 3.435156 5.727175 5.397663 10.191041 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969141 9.001210 8.951524 7.851807 6.651558 27 C 8.629591 9.523770 9.272717 8.061643 6.992793 28 C 10.015896 10.908205 10.631948 9.400223 8.358329 29 C 10.781479 11.774902 11.625485 10.447686 9.322462 30 C 10.267547 11.364195 11.378697 10.293599 9.075442 31 C 8.911679 10.034859 10.111948 9.078056 7.825078 32 H 7.842174 8.271958 7.994998 7.245963 6.760575 33 H 9.008475 9.964289 10.021272 9.128877 8.081759 34 H 5.033268 5.923286 5.770247 4.663014 3.473491 35 H 6.797719 8.063967 8.383912 7.524649 6.151379 36 H 2.939974 4.261398 5.278706 5.289914 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177824 8.955701 8.572886 7.310711 6.345535 42 H 11.860122 12.841132 12.662307 11.464753 10.363021 43 H 11.002505 12.152019 12.249441 11.209520 9.957833 44 H 7.009857 8.164840 8.485272 7.726504 6.497979 45 H 5.332696 6.430674 6.739302 6.041327 4.860175 46 H 6.416355 7.395329 7.257589 6.091053 4.863693 47 H 6.811931 7.961166 8.093213 7.110832 5.799071 48 H 7.819025 8.911515 8.890398 7.765941 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515602 5.422706 6.202839 6.990174 7.062992 33 H 3.023742 3.494087 3.862134 3.852089 3.419340 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272841 9.075241 10.448474 11.099853 10.460985 38 H 9.976814 10.542766 11.928127 12.766027 12.311009 39 H 8.078108 8.101663 9.384543 10.524615 10.513291 40 H 5.842169 6.070927 7.414452 8.425313 8.267186 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955806 4.027123 45 H 3.453105 4.465717 5.684368 6.108044 5.412634 46 H 3.330245 3.685956 4.787266 5.492690 5.259210 47 H 4.009712 4.749339 5.680515 6.003725 5.435135 48 H 2.665281 3.207407 3.967527 4.284911 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375222 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969349 4.922935 0.000000 35 H 2.821326 7.100268 4.720832 3.481762 0.000000 36 H 7.828067 8.716041 8.491603 5.176626 5.218848 37 H 9.081408 8.303404 9.184918 5.562256 6.814871 38 H 10.966975 9.020342 10.801487 6.945595 8.936782 39 H 9.376411 7.299064 9.407873 4.962567 8.061066 40 H 7.074990 6.415051 7.504542 2.705036 5.604120 41 H 3.371173 5.063778 4.074914 3.175280 4.530895 42 H 3.392059 7.749092 4.614308 6.934010 6.070668 43 H 2.137670 7.868352 3.948385 6.553170 4.571866 44 H 2.794454 5.162732 2.689588 3.640505 2.568625 45 H 4.095213 4.609903 3.795319 2.551381 3.053843 46 H 4.260975 7.304633 6.152216 2.619821 3.063714 47 H 4.434543 8.526434 6.747282 3.867972 2.518159 48 H 3.081185 7.766456 5.620245 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324933 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303766 4.963535 4.307103 0.000000 40 H 4.756827 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734834 9.995723 7.248846 5.381722 42 H 11.086742 12.184387 13.836705 11.499544 9.446295 43 H 9.712741 11.112632 13.068057 11.481084 9.189794 44 H 5.968999 7.012554 8.966066 8.252767 6.073895 45 H 4.769163 5.426172 7.242973 6.626399 4.572921 46 H 5.815106 6.862369 8.426551 6.310645 3.969462 47 H 5.433234 7.012672 8.901411 7.516285 5.117781 48 H 6.732366 8.112309 9.908608 8.019880 5.635968 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952279 4.506312 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524184 6.456844 6.094366 4.759447 4.398747 47 H 4.917292 6.927233 6.016207 4.914890 4.843464 48 H 3.562542 5.190035 4.588577 4.421628 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594215932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050241752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000025 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000128 -0.000003137 -0.000001996 2 9 -0.000000458 -0.000001521 -0.000000905 3 9 0.000002199 0.000002870 0.000001366 4 8 0.000000646 0.000000811 0.000000231 5 7 -0.000002134 0.000000913 0.000000699 6 7 -0.000002091 0.000001376 0.000001691 7 7 -0.000003099 0.000002270 0.000002221 8 7 0.000000449 -0.000000931 -0.000000683 9 7 -0.000000028 0.000001804 0.000001067 10 6 -0.000002671 0.000002230 0.000001962 11 6 -0.000002189 0.000001258 0.000001260 12 6 -0.000001582 -0.000000578 0.000000071 13 6 0.000000265 -0.000000067 -0.000000111 14 6 0.000000743 -0.000001407 -0.000000914 15 6 0.000002402 -0.000001007 -0.000001159 16 6 0.000000283 -0.000001550 -0.000001263 17 6 -0.000000457 -0.000002630 -0.000001695 18 6 -0.000000030 -0.000001526 -0.000000874 19 6 0.000000280 0.000001035 0.000000982 20 6 0.000000006 -0.000000829 -0.000000439 21 6 -0.000000769 -0.000001188 -0.000000748 22 6 -0.000000721 -0.000000585 -0.000000217 23 6 -0.000000190 0.000000637 0.000000282 24 6 0.000000761 0.000000973 0.000000349 25 6 0.000000708 0.000000279 0.000000068 26 6 0.000000516 0.000000286 0.000000131 27 6 0.000001350 0.000001406 0.000000531 28 6 0.000001466 0.000001775 0.000000899 29 6 0.000001228 0.000001066 0.000000422 30 6 0.000000595 -0.000000064 -0.000000231 31 6 0.000000073 -0.000000374 -0.000000262 32 1 -0.000003066 0.000003068 0.000002665 33 1 -0.000002281 0.000000752 0.000001075 34 1 0.000000519 0.000000424 0.000000287 35 1 0.000000358 -0.000001940 -0.000001362 36 1 -0.000000693 -0.000003334 -0.000001985 37 1 -0.000001371 -0.000002061 -0.000001057 38 1 -0.000001307 -0.000000921 -0.000000291 39 1 0.000001355 0.000001799 0.000000910 40 1 0.000001308 0.000000644 0.000000102 41 1 0.000001500 0.000001975 0.000000954 42 1 0.000001440 0.000001386 0.000000607 43 1 0.000000209 -0.000000646 -0.000000468 44 1 -0.000001850 -0.000000969 -0.000000311 45 1 -0.000001732 -0.000000641 0.000000031 46 1 0.000002750 -0.000000373 -0.000000863 47 1 0.000002770 -0.000001901 -0.000001859 48 1 0.000002668 -0.000000856 -0.000001171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003334 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000055 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= -1.77D-11 DEPred=-1.15D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00257 0.00315 0.00365 0.00506 0.00763 Eigenvalues --- 0.00874 0.01001 0.01497 0.01608 0.01655 Eigenvalues --- 0.01811 0.01906 0.02045 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02441 Eigenvalues --- 0.02490 0.02607 0.03193 0.03479 0.04602 Eigenvalues --- 0.04815 0.04897 0.05163 0.05526 0.05548 Eigenvalues --- 0.05642 0.06051 0.06491 0.06722 0.06955 Eigenvalues --- 0.07506 0.08455 0.08496 0.09424 0.12525 Eigenvalues --- 0.15083 0.15643 0.15780 0.15916 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16018 Eigenvalues --- 0.16026 0.16057 0.16139 0.16929 0.18428 Eigenvalues --- 0.19381 0.20208 0.20976 0.22019 0.22153 Eigenvalues --- 0.22700 0.22990 0.23443 0.23673 0.23953 Eigenvalues --- 0.24443 0.24754 0.24918 0.24977 0.25041 Eigenvalues --- 0.25181 0.25477 0.25764 0.25854 0.27276 Eigenvalues --- 0.28137 0.29459 0.30210 0.30395 0.30488 Eigenvalues --- 0.31711 0.33372 0.34401 0.34470 0.34542 Eigenvalues --- 0.34654 0.34712 0.34993 0.35003 0.35312 Eigenvalues --- 0.35361 0.35388 0.35421 0.35438 0.35464 Eigenvalues --- 0.35725 0.35949 0.36012 0.36603 0.37166 Eigenvalues --- 0.40366 0.41316 0.42113 0.42315 0.42447 Eigenvalues --- 0.43073 0.43895 0.45373 0.46193 0.46553 Eigenvalues --- 0.46731 0.46951 0.46998 0.47197 0.47442 Eigenvalues --- 0.47875 0.47942 0.49082 0.50050 0.52220 Eigenvalues --- 0.52981 0.54093 0.54421 0.55918 0.59399 Eigenvalues --- 0.64308 0.67596 1.26346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.67753166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56910468D-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 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 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D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.800661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995846 7.981728 6.703364 2 9 0 -2.019127 10.795474 2.824705 3 9 0 2.458119 9.483336 0.049531 4 8 0 1.048860 8.394394 4.501525 5 7 0 1.084603 11.154930 5.098721 6 7 0 2.103595 10.869121 5.935398 7 7 0 2.711633 12.476456 4.463110 8 7 0 -0.528919 7.361611 6.475420 9 7 0 3.815431 4.270352 11.915541 10 6 0 3.051742 11.688504 5.515753 11 6 0 1.465365 12.105482 4.226610 12 6 0 -0.144994 10.402892 5.142851 13 6 0 -0.085086 9.167210 4.201970 14 6 0 -1.387787 8.320197 4.370312 15 6 0 -1.375307 7.097879 3.445199 16 6 0 -1.519082 7.872599 5.797875 17 6 0 -2.201533 7.295847 8.059984 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017117 4.742016 11.213142 20 6 0 0.112479 6.452948 8.663844 21 6 0 -0.089542 6.420113 10.051926 22 6 0 0.857741 5.856874 10.892160 23 6 0 2.035653 5.320757 10.350527 24 6 0 2.253378 5.355740 8.965932 25 6 0 1.296598 5.918253 8.134720 26 6 0 0.059700 9.645613 2.766268 27 6 0 1.200303 9.326772 2.029633 28 6 0 1.345780 9.805295 0.735369 29 6 0 0.387850 10.604202 0.126935 30 6 0 -0.755475 10.928777 0.851346 31 6 0 -0.898596 10.448952 2.144233 32 1 0 4.022035 11.722473 5.992455 33 1 0 0.810974 12.491653 3.458174 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243421 8.954066 4.123284 36 1 0 -2.739597 7.103072 8.977562 37 1 0 -0.985826 6.854475 10.483512 38 1 0 0.697939 5.836735 11.965261 39 1 0 3.166164 4.940300 8.551259 40 1 0 1.456518 5.940766 7.062114 41 1 0 1.970604 8.710544 2.476554 42 1 0 0.536259 10.961498 -0.886370 43 1 0 -1.537080 11.549957 0.426746 44 1 0 -0.973304 11.057942 4.870498 45 1 0 -0.280343 10.077080 6.175393 46 1 0 -0.495806 6.482830 3.648753 47 1 0 -2.271323 6.491201 3.599226 48 1 0 -1.345520 7.410956 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241398 4.795003 0.000000 5 N 5.412408 3.864389 5.493186 2.824621 0.000000 6 N 5.910255 5.165141 6.057187 3.048399 1.349096 7 N 7.602410 5.281114 5.338794 4.407893 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346036 9 N 9.345298 12.619929 13.031488 8.923524 10.065976 10 C 7.191935 5.809730 5.924081 3.986396 2.080445 11 C 6.560645 3.977832 5.030825 3.744493 1.345030 12 C 4.052727 3.006709 5.793417 2.422943 1.442018 13 C 4.016823 2.878996 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744727 3.804172 5.649435 2.945056 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299906 9.521807 4.943125 5.870289 18 C 2.541922 6.308948 8.757194 4.029345 5.287236 19 C 8.184715 11.505390 12.141614 7.890482 9.068970 20 C 3.980243 7.582666 9.428238 4.687315 5.980282 21 C 4.700863 8.666015 10.766700 6.000059 6.952076 22 C 6.075455 9.886859 11.544481 6.878645 7.853967 23 C 6.760069 10.151441 11.118276 6.680706 7.907183 24 C 6.290419 9.249847 9.827572 5.533102 7.067670 25 C 4.973106 7.935842 8.912308 4.403721 6.056816 26 C 5.254103 2.376366 3.627590 2.356926 2.961216 27 C 6.423440 3.626838 2.351045 2.646226 3.574192 28 C 7.602111 4.082693 1.345856 4.032708 4.574775 29 C 7.847049 3.620508 2.355493 4.945423 5.050487 30 C 6.924628 2.347068 3.613778 4.796094 4.634352 31 C 5.592078 1.355991 4.072803 3.683832 3.627738 32 H 7.984311 6.884012 6.540482 4.705184 3.122399 33 H 6.735173 3.359729 4.835484 4.234702 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226007 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211835 10.601492 6.004567 6.788775 37 H 4.427233 8.675051 11.297770 6.503496 7.195593 38 H 6.777360 10.748084 12.584934 7.897603 8.693796 39 H 7.115853 9.693489 9.665396 5.728359 7.407736 40 H 4.910985 7.321471 7.920185 3.569747 5.583972 41 H 6.562220 4.515097 2.593322 2.247236 3.692666 42 H 8.885880 4.508840 2.598926 5.990174 6.013269 43 H 7.365880 2.559652 4.513849 5.766150 5.371835 44 H 4.112562 2.312554 6.123379 3.364487 2.072793 45 H 3.470333 3.842730 6.736311 2.720303 2.045498 46 H 4.222268 4.647415 5.539234 2.601402 5.140878 47 H 3.518846 4.380668 6.627279 3.931908 5.938105 48 H 4.645737 3.477143 4.927390 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418640 6.380612 0.000000 9 N 9.068420 11.139894 7.617360 0.000000 10 C 1.321541 1.358160 5.697727 9.826977 0.000000 11 C 2.203607 1.321642 5.615927 11.226386 2.086229 12 C 2.429332 3.594723 3.342534 9.958030 3.465685 13 C 3.269801 4.340615 2.936964 9.934407 4.233514 14 C 4.597418 5.838522 2.467392 10.020239 5.689194 15 C 5.703167 6.831421 3.157241 10.328861 6.705206 16 C 4.703387 6.393438 1.304071 8.880262 5.960969 17 C 5.984670 7.994711 2.304952 7.760335 7.305165 18 C 5.194361 7.310564 1.376132 6.856445 6.497381 19 C 8.138213 10.270239 6.471681 1.163244 8.984159 20 C 5.559815 7.790020 2.454844 5.389723 6.779439 21 C 6.445877 8.704064 3.724361 4.831496 7.628923 22 C 7.158509 9.412144 4.867715 3.508887 8.229659 23 C 7.091003 9.290998 5.075289 2.592341 8.059508 24 C 6.293166 8.437416 4.238790 3.509740 7.255688 25 C 5.477167 7.648076 2.858159 4.832670 6.575356 26 C 3.964577 4.233875 4.395560 11.256471 4.548119 27 C 4.295321 4.257516 5.159176 11.407781 4.599852 28 C 5.361559 4.785051 6.514160 12.717351 5.413765 29 C 6.062360 5.263812 7.187358 13.814383 6.108305 30 C 5.833132 5.240323 6.663799 13.698329 6.068672 31 C 4.854135 4.745706 5.331747 12.485016 5.339364 32 H 2.100447 2.150474 6.321516 9.521541 1.081604 33 H 3.231117 2.150031 6.100526 12.171426 3.146382 34 H 3.231085 4.974773 1.877824 8.086145 4.341710 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847949 8.886475 3.348828 7.721685 8.157813 37 H 6.807881 9.029014 4.065802 5.637417 8.021746 38 H 7.978724 10.218763 5.828274 3.489238 9.021072 39 H 6.566788 8.585640 4.881136 3.491242 7.400381 40 H 5.096752 7.144605 2.510970 5.648939 6.162179 41 H 4.079307 4.321761 4.904913 10.593072 4.390197 42 H 7.000114 5.970284 8.263761 14.812607 6.916890 43 H 6.638019 5.933144 7.425974 14.616239 6.853793 44 H 3.261437 3.969497 4.054148 10.892015 4.124919 45 H 2.523507 4.200100 2.743279 9.134701 3.759601 46 H 5.587950 6.846488 2.960305 9.582359 6.570375 47 H 6.615421 7.835778 3.473626 10.542383 7.682451 48 H 6.030449 6.810521 4.158380 11.272824 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322341 1.554270 0.000000 14 C 4.742310 2.545382 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505849 1.501838 2.481118 17 C 7.160551 4.732098 4.781801 3.914736 4.692343 18 C 6.613922 4.330550 4.227247 3.662227 4.346127 19 C 10.268407 8.882168 8.852262 8.889931 9.229541 20 C 7.312352 5.297712 5.226335 4.916486 5.464769 21 C 8.287066 6.321759 6.462860 6.129967 6.764718 22 C 9.156629 7.397724 7.523689 7.324265 7.872981 23 C 9.157515 7.596263 7.556288 7.515287 7.904199 24 C 8.284995 6.770663 6.533839 6.570069 6.832342 25 C 7.320083 5.580454 5.285007 5.210185 5.524691 26 C 3.187389 2.502702 1.520221 2.534739 3.001856 27 C 3.552210 3.558087 2.529177 3.631829 3.688571 28 C 4.182574 4.690994 3.804189 4.784424 4.698680 29 C 4.496912 5.048153 4.346782 5.135738 5.139444 30 C 4.208227 4.366492 3.844375 4.425791 4.667766 31 C 3.559312 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593406 7.550277 33 H 1.080671 2.848672 3.522510 4.802873 5.820033 34 H 4.350578 2.660072 1.921381 2.476194 3.053746 35 H 4.867976 2.746272 2.170260 1.093125 2.158437 36 H 8.079441 5.685577 5.840666 4.953336 5.698101 37 H 8.528202 6.466910 6.754098 6.299295 7.053282 38 H 9.988636 8.252613 8.483743 8.258395 8.858911 39 H 8.540207 7.240230 6.881404 7.045743 7.166028 40 H 6.785564 5.114585 4.578964 4.582309 4.737111 41 H 3.852735 3.801176 2.722401 3.875240 3.838500 42 H 5.321137 6.093246 5.431090 6.189598 6.110983 43 H 4.874654 5.049287 4.694474 5.099544 5.381285 44 H 2.731124 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751615 4.186711 46 H 5.982837 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403091 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759971 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217556 5.716515 10.204963 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516498 7.877231 11.756440 8.695975 29 C 6.577051 8.976824 8.524915 12.813362 9.496712 30 C 5.864424 8.200837 7.933888 12.644179 9.045524 31 C 4.513502 6.829043 6.574370 11.408200 7.713342 32 H 6.750065 7.912174 7.014559 8.774521 7.084409 33 H 5.677942 7.566257 7.154218 11.183178 8.003303 34 H 2.417685 4.136963 3.113550 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824534 2.747042 2.727876 4.584583 2.163027 38 H 6.862695 5.078104 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631273 2.673416 3.409659 40 H 3.766228 4.026577 2.681055 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048370 9.604957 13.828767 10.569446 43 H 6.509402 8.763862 8.638425 13.543822 9.826003 44 H 3.362188 5.082787 4.954844 9.800179 6.064187 45 H 2.556704 3.870131 3.483909 8.044567 4.413732 46 H 2.756316 4.798902 4.170231 8.520038 5.051935 47 H 2.703365 4.533287 4.421760 9.433926 5.597708 48 H 3.435156 5.727180 5.397663 10.191033 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430904 1.402046 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969125 9.001196 8.951522 7.851819 6.651572 27 C 8.629575 9.523756 9.272715 8.061656 6.992808 28 C 10.015880 10.908190 10.631946 9.400236 8.358344 29 C 10.781463 11.774887 11.625483 10.447698 9.322476 30 C 10.267531 11.364181 11.378695 10.293611 9.075455 31 C 8.911663 10.034846 10.111946 9.078068 7.825091 32 H 7.842156 8.271948 7.995028 7.246034 6.760642 33 H 9.008446 9.964267 10.021283 9.128920 8.081800 34 H 5.033253 5.923273 5.770245 4.663026 3.473507 35 H 6.797714 8.063962 8.383911 7.524652 6.151383 36 H 2.939981 4.261401 5.278702 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412730 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177808 8.955687 8.572884 7.310725 6.345551 42 H 11.860107 12.841117 12.662305 11.464766 10.363035 43 H 11.002489 12.152006 12.249440 11.209531 9.957846 44 H 7.009828 8.164817 8.485271 7.726523 6.498000 45 H 5.332666 6.430650 6.739302 6.041349 4.860201 46 H 6.416356 7.395327 7.257580 6.091037 4.863678 47 H 6.811943 7.961175 8.093210 7.110817 5.799055 48 H 7.819024 8.911513 8.890391 7.765930 6.489637 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515590 5.422685 6.202811 6.990147 7.062971 33 H 3.023754 3.494106 3.862150 3.852098 3.419341 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101102 36 H 7.271915 8.291042 9.587808 10.018604 9.198268 37 H 8.272813 9.075213 10.448446 11.099825 10.460956 38 H 9.976792 10.542744 11.928103 12.766004 12.310987 39 H 8.078132 8.101689 9.384568 10.524640 10.513314 40 H 5.842199 6.070959 7.414482 8.425342 8.267212 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027122 45 H 3.453104 4.465714 5.684365 6.108042 5.412635 46 H 3.330250 3.685966 4.787277 5.492700 5.259217 47 H 4.009713 4.749345 5.680522 6.003730 5.435137 48 H 2.665282 3.207411 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375208 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969360 4.922951 0.000000 35 H 2.821326 7.100269 4.720828 3.481762 0.000000 36 H 7.828064 8.716043 8.491584 5.176622 5.218849 37 H 9.081379 8.303353 9.184859 5.562231 6.814861 38 H 10.966954 9.020308 10.801446 6.945576 8.936776 39 H 9.376434 7.299169 9.407942 4.962589 8.061073 40 H 7.075016 6.415153 7.504614 2.705074 5.604128 41 H 3.371173 5.063758 4.074936 3.175280 4.530897 42 H 3.392059 7.749061 4.614315 6.934011 6.070670 43 H 2.137670 7.868331 3.948380 6.553170 4.571866 44 H 2.794454 5.162732 2.689579 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551382 3.053848 46 H 4.260979 7.304635 6.152232 2.619817 3.063715 47 H 4.434543 8.526436 6.747286 3.867970 2.518158 48 H 3.081187 7.766449 5.620255 3.720712 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324952 0.000000 38 H 4.727221 2.463015 0.000000 39 H 6.303755 4.963536 4.307103 0.000000 40 H 4.756814 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734807 9.995700 7.248872 5.381758 42 H 11.086741 12.184358 13.836681 11.499568 9.446323 43 H 9.712738 11.112604 13.068035 11.481106 9.189818 44 H 5.968983 7.012504 8.966031 8.252802 6.073936 45 H 4.769151 5.426120 7.242937 6.626437 4.572970 46 H 5.815110 6.862374 8.426552 6.310625 3.969438 47 H 5.433246 7.012693 8.901427 7.516262 5.117751 48 H 6.732372 8.112311 9.908608 8.019866 5.635953 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952278 4.506313 0.000000 45 H 4.540440 7.163625 6.065946 1.773425 0.000000 46 H 3.524194 6.456854 6.094371 4.759445 4.398747 47 H 4.917299 6.927239 6.016207 4.914886 4.843466 48 H 3.562546 5.190042 4.588581 4.421626 4.744386 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595050641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051076296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000026 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3420 1022. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000341 -0.000003060 -0.000001925 2 9 -0.000000453 -0.000001517 -0.000000891 3 9 0.000002254 0.000002836 0.000001339 4 8 0.000000675 0.000000789 0.000000444 5 7 -0.000002047 0.000000681 0.000001065 6 7 -0.000002374 0.000001510 0.000001323 7 7 -0.000002654 0.000002287 0.000002040 8 7 0.000000362 -0.000000911 -0.000000735 9 7 0.000000044 0.000001746 0.000001132 10 6 -0.000002778 0.000002279 0.000002195 11 6 -0.000002544 0.000001054 0.000001339 12 6 -0.000001339 -0.000000268 0.000000062 13 6 0.000000023 -0.000000094 -0.000000138 14 6 0.000000830 -0.000001191 -0.000001053 15 6 0.000002318 -0.000001101 -0.000001252 16 6 0.000000517 -0.000001763 -0.000001069 17 6 -0.000000355 -0.000002692 -0.000001663 18 6 0.000000036 -0.000001486 -0.000001016 19 6 0.000000005 0.000001223 0.000000764 20 6 -0.000000022 -0.000000785 -0.000000585 21 6 -0.000000756 -0.000001280 -0.000000630 22 6 -0.000000790 -0.000000584 -0.000000209 23 6 0.000000073 0.000000494 0.000000324 24 6 0.000000759 0.000000987 0.000000489 25 6 0.000000727 0.000000358 0.000000038 26 6 0.000000556 0.000000248 0.000000023 27 6 0.000001169 0.000001387 0.000000714 28 6 0.000001505 0.000001796 0.000000818 29 6 0.000001206 0.000001065 0.000000399 30 6 0.000000467 -0.000000054 -0.000000079 31 6 0.000000234 -0.000000438 -0.000000329 32 1 -0.000003015 0.000003070 0.000002682 33 1 -0.000002290 0.000000839 0.000000993 34 1 0.000000570 0.000000474 0.000000132 35 1 0.000000385 -0.000001961 -0.000001355 36 1 -0.000000785 -0.000003296 -0.000001993 37 1 -0.000001376 -0.000002128 -0.000001046 38 1 -0.000001336 -0.000000952 -0.000000311 39 1 0.000001356 0.000001859 0.000000898 40 1 0.000001339 0.000000661 0.000000163 41 1 0.000001510 0.000001976 0.000000944 42 1 0.000001458 0.000001392 0.000000567 43 1 0.000000217 -0.000000640 -0.000000468 44 1 -0.000001849 -0.000001024 -0.000000210 45 1 -0.000001721 -0.000000682 -0.000000097 46 1 0.000002774 -0.000000365 -0.000000850 47 1 0.000002791 -0.000001878 -0.000001841 48 1 0.000002666 -0.000000862 -0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001388 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 0.000000037 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= 2.91D-11 DEPred=-1.80D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00260 0.00312 0.00338 0.00457 0.00796 Eigenvalues --- 0.00872 0.01001 0.01497 0.01615 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02179 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02238 0.02243 0.02287 0.02313 0.02444 Eigenvalues --- 0.02490 0.02606 0.03192 0.03479 0.04603 Eigenvalues --- 0.04816 0.04900 0.05164 0.05532 0.05554 Eigenvalues --- 0.05641 0.06051 0.06467 0.06733 0.06956 Eigenvalues --- 0.07596 0.08487 0.08507 0.09422 0.12542 Eigenvalues --- 0.15121 0.15674 0.15784 0.15919 0.15994 Eigenvalues --- 0.15999 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16027 0.16056 0.16144 0.16939 0.18397 Eigenvalues --- 0.19409 0.20254 0.20925 0.22024 0.22147 Eigenvalues --- 0.22655 0.22991 0.23444 0.23673 0.23961 Eigenvalues --- 0.24449 0.24759 0.24925 0.24976 0.25041 Eigenvalues --- 0.25181 0.25497 0.25782 0.25859 0.27302 Eigenvalues --- 0.28143 0.29469 0.30214 0.30433 0.30489 Eigenvalues --- 0.31720 0.33374 0.34413 0.34468 0.34549 Eigenvalues --- 0.34661 0.34717 0.34998 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35437 0.35464 Eigenvalues --- 0.35725 0.35949 0.36019 0.36607 0.37165 Eigenvalues --- 0.40389 0.41316 0.42160 0.42319 0.42451 Eigenvalues --- 0.43082 0.43903 0.45374 0.46239 0.46554 Eigenvalues --- 0.46742 0.46956 0.47054 0.47196 0.47451 Eigenvalues --- 0.47874 0.47951 0.49161 0.50078 0.52212 Eigenvalues --- 0.52984 0.54095 0.54411 0.55965 0.59425 Eigenvalues --- 0.64473 0.67636 1.26378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.14713204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60161049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 -0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94219 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 -0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D12 -3.05314 0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09609 D14 -1.55950 -0.00000 0.00000 -0.00001 -0.00001 -1.55951 D15 2.58407 -0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53485 -0.00000 0.00000 -0.00001 -0.00001 0.53483 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00002 -0.00002 -0.66616 D19 -2.71537 -0.00000 0.00000 -0.00002 -0.00002 -2.71539 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12923 0.00000 0.00000 0.00000 0.00000 3.12923 D22 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D23 -3.13505 0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D25 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 -3.13816 -0.00000 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0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 0.00000 0.00000 -0.00971 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=-1.312481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981725 6.703364 2 9 0 -2.019125 10.795485 2.824708 3 9 0 2.458102 9.483317 0.049519 4 8 0 1.048858 8.394397 4.501523 5 7 0 1.084612 11.154928 5.098722 6 7 0 2.103595 10.869120 5.935410 7 7 0 2.711658 12.476433 4.463109 8 7 0 -0.528919 7.361618 6.475423 9 7 0 3.815435 4.270364 11.915544 10 6 0 3.051752 11.688490 5.515763 11 6 0 1.465388 12.105467 4.226603 12 6 0 -0.144990 10.402898 5.142849 13 6 0 -0.085088 9.167215 4.201969 14 6 0 -1.387789 8.320205 4.370315 15 6 0 -1.375315 7.097887 3.445200 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201536 7.295842 8.059982 18 6 0 -0.887851 7.036260 7.763464 19 6 0 3.017121 4.742026 11.213144 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089562 6.420075 10.051924 22 6 0 0.857722 5.856838 10.892157 23 6 0 2.035656 5.320765 10.350529 24 6 0 2.253401 5.355788 8.965938 25 6 0 1.296619 5.918297 8.134726 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200295 9.326765 2.029627 28 6 0 1.345768 9.805284 0.735361 29 6 0 0.387839 10.604193 0.126929 30 6 0 -0.755480 10.928777 0.851345 31 6 0 -0.898598 10.448956 2.144233 32 1 0 4.022042 11.722457 5.992472 33 1 0 0.811006 12.491635 3.458158 34 1 0 0.855569 7.946884 5.349864 35 1 0 -2.243422 8.954076 4.123289 36 1 0 -2.739603 7.103065 8.977558 37 1 0 -0.985864 6.854402 10.483507 38 1 0 0.697904 5.836667 11.965256 39 1 0 3.166203 4.940381 8.551268 40 1 0 1.456555 5.940840 7.062123 41 1 0 1.970595 8.710534 2.476546 42 1 0 0.536246 10.961486 -0.886377 43 1 0 -1.537084 11.549960 0.426746 44 1 0 -0.973296 11.057951 4.870498 45 1 0 -0.280341 10.077085 6.175392 46 1 0 -0.495813 6.482837 3.648750 47 1 0 -2.271331 6.491210 3.599232 48 1 0 -1.345533 7.410964 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412416 3.864391 5.493197 2.824616 0.000000 6 N 5.910256 5.165143 6.057213 3.048401 1.349096 7 N 7.602419 5.281122 5.338802 4.407879 2.190356 8 N 2.553866 5.228754 7.397036 2.729889 4.346031 9 N 9.345299 12.619929 13.031492 8.923526 10.065967 10 C 7.191938 5.809735 5.924106 3.986391 2.080445 11 C 6.560658 3.977838 5.030823 3.744478 1.345030 12 C 4.052737 3.006707 5.793422 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900252 2.441304 3.831317 15 C 3.744721 3.804173 5.649426 2.945059 5.024435 16 C 1.735699 4.199167 7.173285 2.923547 4.247551 17 C 1.715163 6.299910 9.521806 4.943128 5.870296 18 C 2.541923 6.308951 8.757193 4.029347 5.287238 19 C 8.184716 11.505390 12.141617 7.890484 9.068961 20 C 3.980243 7.582668 9.428239 4.687318 5.980279 21 C 4.700862 8.666029 10.766715 6.000075 6.952102 22 C 6.075454 9.886870 11.544495 6.878658 7.853988 23 C 6.760071 10.151442 11.118278 6.680708 7.907175 24 C 6.290422 9.249837 9.827559 5.533089 7.067634 25 C 4.973109 7.935830 8.912294 4.403705 6.056779 26 C 5.254106 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351045 2.646226 3.574200 28 C 7.602110 4.082693 1.345856 4.032708 4.574785 29 C 7.847049 3.620509 2.355493 4.945424 5.050497 30 C 6.924630 2.347068 3.613778 4.796095 4.634360 31 C 5.592081 1.355991 4.072802 3.683832 3.627744 32 H 7.984312 6.884018 6.540516 4.705181 3.122399 33 H 6.735191 3.359736 4.835466 4.234683 2.133798 34 H 4.082474 4.770199 5.746512 0.978423 3.226000 35 H 2.858042 2.264378 6.243398 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004571 6.788784 37 H 4.427231 8.675077 11.297796 6.503523 7.195645 38 H 6.777358 10.748103 12.584956 7.897623 8.693833 39 H 7.115856 9.693470 9.665372 5.728335 7.407678 40 H 4.910990 7.321449 7.920155 3.569710 5.583905 41 H 6.562219 4.515097 2.593322 2.247237 3.692672 42 H 8.885879 4.508840 2.598926 5.990174 6.013280 43 H 7.365883 2.559652 4.513849 5.766150 5.371843 44 H 4.112577 2.312553 6.123382 3.364487 2.072794 45 H 3.470342 3.842726 6.736316 2.720303 2.045497 46 H 4.222264 4.647414 5.539220 2.601403 5.140875 47 H 3.518835 4.380671 6.627269 3.931909 5.938104 48 H 4.645731 3.477143 4.927382 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380602 0.000000 9 N 9.068406 11.139869 7.617361 0.000000 10 C 1.321541 1.358160 5.697717 9.826953 0.000000 11 C 2.203607 1.321642 5.615920 11.226370 2.086229 12 C 2.429331 3.594723 3.342535 9.958029 3.465684 13 C 3.269805 4.340611 2.936964 9.934408 4.233514 14 C 4.597418 5.838519 2.467392 10.020242 5.689193 15 C 5.703170 6.831416 3.157244 10.328867 6.705206 16 C 4.703384 6.393435 1.304071 8.880263 5.960965 17 C 5.984670 7.994717 2.304952 7.760336 7.305165 18 C 5.194357 7.310560 1.376132 6.856446 6.497374 19 C 8.138199 10.270216 6.471682 1.163244 8.984136 20 C 5.559807 7.790010 2.454844 5.389724 6.779427 21 C 6.445900 8.704089 3.724365 4.831495 7.628945 22 C 7.158527 9.412161 4.867718 3.508887 8.229674 23 C 7.090990 9.290979 5.075291 2.592341 8.059487 24 C 6.293121 8.437361 4.238788 3.509740 7.255631 25 C 5.477120 7.648023 2.858155 4.832671 6.575301 26 C 3.964588 4.233876 4.395560 11.256473 4.548128 27 C 4.295340 4.257518 5.159175 11.407783 4.599868 28 C 5.361582 4.785060 6.514159 12.717354 5.413787 29 C 6.062380 5.263826 7.187358 13.814386 6.108327 30 C 5.833146 5.240336 6.663799 13.698330 6.068689 31 C 4.854145 4.745713 5.331747 12.485017 5.339375 32 H 2.100447 2.150474 6.321504 9.521510 1.081604 33 H 3.231117 2.150031 6.100521 12.171412 3.146382 34 H 3.231082 4.974758 1.877825 8.086147 4.341700 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847949 8.886483 3.348829 7.721689 8.157814 37 H 6.807930 9.029070 4.065810 5.637416 8.021797 38 H 7.978759 10.218801 5.828279 3.489238 9.021108 39 H 6.566719 8.585554 4.881132 3.491243 7.400295 40 H 5.096674 7.144518 2.510963 5.648938 6.162091 41 H 4.079328 4.321759 4.904912 10.593075 4.390212 42 H 7.000135 5.970300 8.263760 14.812609 6.916915 43 H 6.638031 5.933159 7.425974 14.616240 6.853809 44 H 3.261435 3.969501 4.054151 10.892015 4.124919 45 H 2.523502 4.200100 2.743278 9.134701 3.759598 46 H 5.587953 6.846477 2.960309 9.582369 6.570372 47 H 6.615421 7.835774 3.473626 10.542387 7.682449 48 H 6.030456 6.810519 4.158383 11.272832 6.881269 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501839 2.481118 17 C 7.160560 4.732108 4.781805 3.914735 4.692339 18 C 6.613923 4.330556 4.227250 3.662228 4.346127 19 C 10.268393 8.882167 8.852263 8.889933 9.229546 20 C 7.312347 5.297715 5.226337 4.916487 5.464771 21 C 8.287093 6.321785 6.462876 6.129973 6.764716 22 C 9.156649 7.397745 7.523702 7.324270 7.872981 23 C 9.157503 7.596263 7.556290 7.515289 7.904204 24 C 8.284952 6.770643 6.533827 6.570067 6.832352 25 C 7.320039 5.580430 5.284993 5.210182 5.524700 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552205 3.558091 2.529177 3.631826 3.688565 28 C 4.182574 4.690998 3.804189 4.784421 4.698672 29 C 4.496916 5.048156 4.346782 5.135735 5.139438 30 C 4.208233 4.366493 3.844374 4.425790 4.667762 31 C 3.559315 3.092208 2.557135 3.118706 3.626216 32 H 3.130730 4.452780 5.157875 6.593404 7.550278 33 H 1.080671 2.848673 3.522500 4.802870 5.820024 34 H 4.350564 2.660070 1.921380 2.476194 3.053749 35 H 4.867978 2.746271 2.170259 1.093125 2.158437 36 H 8.079452 5.685588 5.840669 4.953335 5.698096 37 H 8.528257 6.466956 6.754126 6.299305 7.053277 38 H 9.988675 8.252645 8.483763 8.258402 8.858908 39 H 8.540138 7.240194 6.881382 7.045738 7.166041 40 H 6.785490 5.114540 4.578934 4.582303 4.737127 41 H 3.852726 3.801179 2.722402 3.875236 3.838493 42 H 5.321143 6.093249 5.431090 6.189595 6.110976 43 H 4.874663 5.049288 4.694473 5.099543 5.381282 44 H 2.731130 1.090579 2.193338 2.813760 4.227908 45 H 3.310541 1.091154 2.181831 2.751613 4.186709 46 H 5.982825 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942775 3.759972 2.451512 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423900 7.311293 28 C 6.129576 8.516499 7.877232 11.756443 8.695976 29 C 6.577049 8.976825 8.524916 12.813364 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574372 11.408202 7.713344 32 H 6.750059 7.912170 7.014549 8.774491 7.084393 33 H 5.677944 7.566271 7.154222 11.183165 8.003301 34 H 2.417686 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611521 2.942011 37 H 4.824540 2.747035 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026585 2.681057 4.593855 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048371 9.604958 13.828769 10.569447 43 H 6.509402 8.763864 8.638427 13.543823 9.826004 44 H 3.362195 5.082800 4.954852 9.800179 6.064192 45 H 2.556704 3.870141 3.483914 8.044567 4.413736 46 H 2.756317 4.798900 4.170233 8.520046 5.051939 47 H 2.703362 4.533277 4.421756 9.433930 5.597706 48 H 3.435156 5.727176 5.397663 10.191040 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969140 9.001210 8.951524 7.851808 6.651559 27 C 8.629590 9.523770 9.272717 8.061644 6.992794 28 C 10.015895 10.908204 10.631948 9.400224 8.358330 29 C 10.781478 11.774901 11.625485 10.447687 9.322463 30 C 10.267546 11.364194 11.378697 10.293600 9.075443 31 C 8.911678 10.034859 10.111948 9.078057 7.825079 32 H 7.842174 8.271960 7.995002 7.245969 6.760581 33 H 9.008474 9.964289 10.021273 9.128880 8.081762 34 H 5.033268 5.923285 5.770248 4.663015 3.473492 35 H 6.797719 8.063967 8.383912 7.524649 6.151380 36 H 2.939974 4.261398 5.278706 5.289914 4.290120 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177823 8.955701 8.572886 7.310712 6.345536 42 H 11.860122 12.841131 12.662307 11.464754 10.363022 43 H 11.002504 12.152019 12.249441 11.209520 9.957834 44 H 7.009855 8.164839 8.485272 7.726505 6.497980 45 H 5.332694 6.430673 6.739303 6.041328 4.860176 46 H 6.416355 7.395328 7.257588 6.091051 4.863692 47 H 6.811931 7.961166 8.093212 7.110831 5.799069 48 H 7.819024 8.911515 8.890398 7.765940 6.489646 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515602 5.422706 6.202839 6.990174 7.062991 33 H 3.023742 3.494088 3.862134 3.852089 3.419340 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761175 4.047407 5.008483 5.061355 4.101101 36 H 7.271918 8.291043 9.587808 10.018604 9.198270 37 H 8.272840 9.075239 10.448472 11.099851 10.460983 38 H 9.976813 10.542765 11.928126 12.766026 12.311008 39 H 8.078110 8.101665 9.384544 10.524617 10.513293 40 H 5.842170 6.070929 7.414453 8.425315 8.267187 41 H 2.147055 1.082977 2.149561 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955807 4.027123 45 H 3.453105 4.465717 5.684369 6.108044 5.412635 46 H 3.330245 3.685956 4.787266 5.492690 5.259210 47 H 4.009711 4.749338 5.680515 6.003724 5.435135 48 H 2.665281 3.207406 3.967526 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375221 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969351 4.922936 0.000000 35 H 2.821326 7.100269 4.720832 3.481762 0.000000 36 H 7.828067 8.716041 8.491601 5.176626 5.218848 37 H 9.081406 8.303402 9.184915 5.562255 6.814871 38 H 10.966974 9.020341 10.801486 6.945594 8.936782 39 H 9.376413 7.299072 9.407878 4.962568 8.061067 40 H 7.074991 6.415058 7.504546 2.705038 5.604121 41 H 3.371173 5.063778 4.074915 3.175280 4.530895 42 H 3.392059 7.749091 4.614308 6.934010 6.070668 43 H 2.137670 7.868351 3.948384 6.553170 4.571866 44 H 2.794455 5.162732 2.689588 3.640505 2.568625 45 H 4.095213 4.609903 3.795319 2.551381 3.053844 46 H 4.260975 7.304633 6.152216 2.619820 3.063714 47 H 4.434543 8.526434 6.747281 3.867971 2.518159 48 H 3.081185 7.766456 5.620245 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324933 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303766 4.963535 4.307103 0.000000 40 H 4.756827 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734833 9.995722 7.248847 5.381724 42 H 11.086741 12.184385 13.836704 11.499545 9.446296 43 H 9.712740 11.112630 13.068056 11.481085 9.189795 44 H 5.968996 7.012551 8.966064 8.252769 6.073898 45 H 4.769162 5.426169 7.242971 6.626401 4.572924 46 H 5.815107 6.862369 8.426551 6.310644 3.969461 47 H 5.433235 7.012673 8.901412 7.516283 5.117778 48 H 6.732366 8.112309 9.908608 8.019879 5.635967 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506313 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524183 6.456844 6.094366 4.759447 4.398747 47 H 4.917291 6.927232 6.016206 4.914890 4.843464 48 H 3.562542 5.190035 4.588577 4.421628 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593869962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049895776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2796 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3201 390. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000176 -0.000003118 -0.000002010 2 9 -0.000000418 -0.000001527 -0.000000930 3 9 0.000002238 0.000002858 0.000001331 4 8 0.000000627 0.000000816 0.000000226 5 7 -0.000002010 0.000000963 0.000000729 6 7 -0.000002167 0.000001432 0.000001571 7 7 -0.000003009 0.000002377 0.000002073 8 7 0.000000337 -0.000000903 -0.000000657 9 7 0.000000001 0.000001792 0.000001092 10 6 -0.000002725 0.000002100 0.000002138 11 6 -0.000002355 0.000001123 0.000001355 12 6 -0.000001550 -0.000000598 0.000000057 13 6 0.000000263 -0.000000006 -0.000000159 14 6 0.000000735 -0.000001430 -0.000000907 15 6 0.000002420 -0.000000989 -0.000001147 16 6 0.000000420 -0.000001578 -0.000001232 17 6 -0.000000446 -0.000002643 -0.000001687 18 6 0.000000043 -0.000001518 -0.000000950 19 6 0.000000121 0.000001120 0.000000841 20 6 0.000000000 -0.000000833 -0.000000433 21 6 -0.000000751 -0.000001200 -0.000000747 22 6 -0.000000610 -0.000000641 -0.000000257 23 6 -0.000000150 0.000000617 0.000000344 24 6 0.000000747 0.000000978 0.000000444 25 6 0.000000722 0.000000270 0.000000091 26 6 0.000000517 0.000000281 0.000000121 27 6 0.000001321 0.000001415 0.000000560 28 6 0.000001435 0.000001762 0.000000971 29 6 0.000001244 0.000001077 0.000000375 30 6 0.000000573 -0.000000060 -0.000000209 31 6 0.000000069 -0.000000396 -0.000000195 32 1 -0.000003027 0.000003094 0.000002657 33 1 -0.000002256 0.000000767 0.000001073 34 1 0.000000515 0.000000418 0.000000303 35 1 0.000000353 -0.000001936 -0.000001360 36 1 -0.000000702 -0.000003343 -0.000001970 37 1 -0.000001392 -0.000002070 -0.000001054 38 1 -0.000001326 -0.000000927 -0.000000318 39 1 0.000001338 0.000001826 0.000000908 40 1 0.000001311 0.000000658 0.000000102 41 1 0.000001494 0.000001982 0.000000936 42 1 0.000001437 0.000001389 0.000000600 43 1 0.000000207 -0.000000642 -0.000000477 44 1 -0.000001849 -0.000000973 -0.000000318 45 1 -0.000001731 -0.000000636 0.000000018 46 1 0.000002736 -0.000000370 -0.000000868 47 1 0.000002761 -0.000001914 -0.000001863 48 1 0.000002666 -0.000000866 -0.000001170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003343 RMS 0.000001388 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 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= -6.00D-11 DEPred=-1.31D-11 R= 4.57D+00 Trust test= 4.57D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.56334741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 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=-8.010957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703364 2 9 0 -2.019127 10.795477 2.824705 3 9 0 2.458115 9.483331 0.049528 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084605 11.154930 5.098721 6 7 0 2.103596 10.869120 5.935400 7 7 0 2.711640 12.476450 4.463109 8 7 0 -0.528919 7.361613 6.475421 9 7 0 3.815433 4.270356 11.915542 10 6 0 3.051745 11.688499 5.515754 11 6 0 1.465371 12.105478 4.226608 12 6 0 -0.144993 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387787 8.320200 4.370313 15 6 0 -1.375310 7.097882 3.445200 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201534 7.295844 8.059983 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017119 4.742019 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089548 6.420102 10.051926 22 6 0 0.857736 5.856864 10.892159 23 6 0 2.035653 5.320760 10.350528 24 6 0 2.253384 5.355754 8.965934 25 6 0 1.296604 5.918266 8.134722 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200301 9.326770 2.029631 28 6 0 1.345777 9.805292 0.735367 29 6 0 0.387847 10.604200 0.126934 30 6 0 -0.755476 10.928777 0.851346 31 6 0 -0.898596 10.448953 2.144233 32 1 0 4.022038 11.722468 5.992457 33 1 0 0.810982 12.491649 3.458171 34 1 0 0.855569 7.946881 5.349865 35 1 0 -2.243421 8.954069 4.123286 36 1 0 -2.739599 7.103068 8.977560 37 1 0 -0.985837 6.854454 10.483510 38 1 0 0.697929 5.836715 11.965260 39 1 0 3.166175 4.940323 8.551262 40 1 0 1.456529 5.940787 7.062117 41 1 0 1.970602 8.710542 2.476552 42 1 0 0.536256 10.961495 -0.886372 43 1 0 -1.537081 11.549959 0.426746 44 1 0 -0.973302 11.057944 4.870498 45 1 0 -0.280342 10.077082 6.175393 46 1 0 -0.495809 6.482831 3.648752 47 1 0 -2.271326 6.491204 3.599228 48 1 0 -1.345524 7.410959 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412411 3.864389 5.493188 2.824620 0.000000 6 N 5.910256 5.165141 6.057193 3.048399 1.349096 7 N 7.602413 5.281116 5.338795 4.407890 2.190356 8 N 2.553866 5.228754 7.397037 2.729888 4.346034 9 N 9.345298 12.619929 13.031489 8.923524 10.065974 10 C 7.191937 5.809731 5.924086 3.986395 2.080445 11 C 6.560649 3.977833 5.030824 3.744490 1.345030 12 C 4.052731 3.006708 5.793418 2.422942 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299908 9.521807 4.943126 5.870292 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505390 12.141615 7.890483 9.068968 20 C 3.980243 7.582667 9.428238 4.687316 5.980281 21 C 4.700863 8.666019 10.766704 6.000063 6.952084 22 C 6.075454 9.886862 11.544485 6.878649 7.853973 23 C 6.760070 10.151442 11.118276 6.680706 7.907181 24 C 6.290420 9.249844 9.827568 5.533098 7.067660 25 C 4.973107 7.935839 8.912304 4.403717 6.056806 26 C 5.254104 2.376366 3.627590 2.356926 2.961218 27 C 6.423440 3.626838 2.351045 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574778 29 C 7.847050 3.620508 2.355493 4.945424 5.050489 30 C 6.924629 2.347068 3.613778 4.796094 4.634354 31 C 5.592079 1.355991 4.072803 3.683832 3.627739 32 H 7.984313 6.884013 6.540489 4.705183 3.122399 33 H 6.735179 3.359731 4.835480 4.234698 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226005 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211837 10.601492 6.004568 6.788779 37 H 4.427233 8.675059 11.297778 6.503504 7.195608 38 H 6.777359 10.748090 12.584940 7.897609 8.693807 39 H 7.115854 9.693484 9.665389 5.728352 7.407720 40 H 4.910986 7.321465 7.920176 3.569736 5.583953 41 H 6.562220 4.515097 2.593321 2.247236 3.692668 42 H 8.885880 4.508840 2.598926 5.990174 6.013272 43 H 7.365882 2.559652 4.513849 5.766150 5.371837 44 H 4.112567 2.312554 6.123379 3.364487 2.072793 45 H 3.470336 3.842729 6.736312 2.720303 2.045498 46 H 4.222266 4.647415 5.539231 2.601402 5.140878 47 H 3.518842 4.380668 6.627277 3.931908 5.938105 48 H 4.645735 3.477143 4.927389 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418638 6.380609 0.000000 9 N 9.068416 11.139887 7.617360 0.000000 10 C 1.321541 1.358161 5.697724 9.826970 0.000000 11 C 2.203607 1.321642 5.615924 11.226381 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269802 4.340614 2.936964 9.934407 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689194 15 C 5.703168 6.831419 3.157242 10.328863 6.705205 16 C 4.703386 6.393437 1.304071 8.880262 5.960968 17 C 5.984672 7.994714 2.304952 7.760335 7.305166 18 C 5.194361 7.310563 1.376132 6.856445 6.497379 19 C 8.138209 10.270233 6.471681 1.163244 8.984153 20 C 5.559814 7.790018 2.454844 5.389723 6.779436 21 C 6.445884 8.704072 3.724362 4.831495 7.628930 22 C 7.158515 9.412149 4.867716 3.508887 8.229664 23 C 7.090999 9.290993 5.075290 2.592341 8.059502 24 C 6.293153 8.437401 4.238789 3.509740 7.255672 25 C 5.477154 7.648061 2.858158 4.832670 6.575341 26 C 3.964579 4.233875 4.395560 11.256472 4.548121 27 C 4.295325 4.257516 5.159176 11.407781 4.599855 28 C 5.361564 4.785052 6.514160 12.717352 5.413769 29 C 6.062364 5.263815 7.187358 13.814384 6.108309 30 C 5.833135 5.240326 6.663799 13.698329 6.068675 31 C 4.854137 4.745707 5.331747 12.485016 5.339366 32 H 2.100447 2.150474 6.321512 9.521533 1.081604 33 H 3.231117 2.150031 6.100525 12.171422 3.146382 34 H 3.231084 4.974769 1.877824 8.086145 4.341707 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847950 8.886479 3.348828 7.721686 8.157815 37 H 6.807896 9.029031 4.065804 5.637417 8.021762 38 H 7.978734 10.218775 5.828275 3.489238 9.021083 39 H 6.566768 8.585616 4.881135 3.491242 7.400357 40 H 5.096729 7.144580 2.510968 5.648939 6.162154 41 H 4.079311 4.321760 4.904913 10.593073 4.390200 42 H 7.000118 5.970287 8.263761 14.812607 6.916895 43 H 6.638022 5.933147 7.425974 14.616239 6.853796 44 H 3.261437 3.969498 4.054148 10.892015 4.124919 45 H 2.523506 4.200100 2.743278 9.134701 3.759600 46 H 5.587951 6.846486 2.960306 9.582362 6.570374 47 H 6.615421 7.835777 3.473627 10.542385 7.682450 48 H 6.030450 6.810520 4.158381 11.272826 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160554 4.732102 4.781802 3.914735 4.692341 18 C 6.613923 4.330552 4.227248 3.662228 4.346127 19 C 10.268403 8.882167 8.852263 8.889932 9.229542 20 C 7.312351 5.297713 5.226336 4.916486 5.464770 21 C 8.287074 6.321766 6.462865 6.129969 6.764717 22 C 9.156635 7.397730 7.523693 7.324266 7.872981 23 C 9.157512 7.596263 7.556289 7.515288 7.904201 24 C 8.284983 6.770657 6.533836 6.570068 6.832345 25 C 7.320071 5.580447 5.285003 5.210184 5.524693 26 C 3.187388 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688570 28 C 4.182574 4.690995 3.804189 4.784424 4.698678 29 C 4.496912 5.048154 4.346782 5.135738 5.139443 30 C 4.208228 4.366492 3.844374 4.425791 4.667765 31 C 3.559312 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522508 4.802872 5.820031 34 H 4.350574 2.660071 1.921381 2.476194 3.053747 35 H 4.867976 2.746271 2.170260 1.093125 2.158437 36 H 8.079445 5.685581 5.840667 4.953335 5.698099 37 H 8.528218 6.466923 6.754107 6.299298 7.053281 38 H 9.988648 8.252622 8.483749 8.258397 8.858910 39 H 8.540188 7.240220 6.881398 7.045741 7.166032 40 H 6.785544 5.114572 4.578956 4.582308 4.737116 41 H 3.852733 3.801177 2.722401 3.875239 3.838499 42 H 5.321138 6.093246 5.431090 6.189598 6.110982 43 H 4.874656 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982834 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204963 6.706513 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756441 8.695976 29 C 6.577051 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200838 7.933889 12.644180 9.045525 31 C 4.513502 6.829044 6.574371 11.408201 7.713343 32 H 6.750064 7.912175 7.014557 8.774513 7.084405 33 H 5.677942 7.566262 7.154219 11.183174 8.003302 34 H 2.417685 4.136963 3.113551 7.022924 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942009 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652584 6.843387 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763863 8.638426 13.543822 9.826003 44 H 3.362190 5.082792 4.954846 9.800179 6.064189 45 H 2.556704 3.870135 3.483911 8.044567 4.413733 46 H 2.756316 4.798900 4.170231 8.520040 5.051936 47 H 2.703364 4.533283 4.421759 9.433928 5.597708 48 H 3.435156 5.727178 5.397663 10.191035 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969129 9.001200 8.951523 7.851816 6.651568 27 C 8.629579 9.523760 9.272715 8.061653 6.992804 28 C 10.015884 10.908194 10.631946 9.400233 8.358340 29 C 10.781467 11.774891 11.625484 10.447695 9.322472 30 C 10.267535 11.364185 11.378696 10.293608 9.075452 31 C 8.911667 10.034849 10.111947 9.078065 7.825088 32 H 7.842162 8.271952 7.995022 7.246016 6.760625 33 H 9.008454 9.964273 10.021280 9.128909 8.081790 34 H 5.033257 5.923276 5.770246 4.663023 3.473503 35 H 6.797715 8.063963 8.383911 7.524651 6.151382 36 H 2.939979 4.261400 5.278702 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955691 8.572885 7.310721 6.345547 42 H 11.860111 12.841121 12.662306 11.464763 10.363032 43 H 11.002493 12.152010 12.249440 11.209528 9.957842 44 H 7.009836 8.164824 8.485271 7.726518 6.497994 45 H 5.332674 6.430657 6.739302 6.041343 4.860194 46 H 6.416355 7.395327 7.257582 6.091041 4.863682 47 H 6.811940 7.961172 8.093211 7.110822 5.799060 48 H 7.819024 8.911513 8.890393 7.765933 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422689 6.202816 6.990152 7.062975 33 H 3.023752 3.494102 3.862147 3.852096 3.419341 34 H 3.192817 3.612047 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272820 9.075220 10.448453 11.099832 10.460964 38 H 9.976798 10.542750 11.928110 12.766010 12.310993 39 H 8.078126 8.101682 9.384561 10.524633 10.513308 40 H 5.842191 6.070951 7.414474 8.425334 8.267205 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027122 45 H 3.453104 4.465715 5.684366 6.108043 5.412634 46 H 3.330249 3.685964 4.787275 5.492698 5.259215 47 H 4.009713 4.749343 5.680521 6.003729 5.435137 48 H 2.665282 3.207410 3.967532 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970134 4.162347 0.000000 34 H 4.428717 4.969357 4.922948 0.000000 35 H 2.821326 7.100269 4.720829 3.481762 0.000000 36 H 7.828065 8.716045 8.491590 5.176623 5.218849 37 H 9.081387 8.303369 9.184875 5.562238 6.814863 38 H 10.966960 9.020319 10.801458 6.945581 8.936778 39 H 9.376428 7.299142 9.407924 4.962583 8.061071 40 H 7.075009 6.415126 7.504595 2.705064 5.604126 41 H 3.371173 5.063762 4.074932 3.175280 4.530897 42 H 3.392059 7.749067 4.614314 6.934011 6.070670 43 H 2.137670 7.868335 3.948381 6.553170 4.571866 44 H 2.794454 5.162732 2.689581 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551381 3.053847 46 H 4.260979 7.304635 6.152228 2.619818 3.063715 47 H 4.434543 8.526435 6.747285 3.867970 2.518158 48 H 3.081186 7.766450 5.620253 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324947 0.000000 38 H 4.727219 2.463014 0.000000 39 H 6.303758 4.963536 4.307103 0.000000 40 H 4.756817 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734814 9.995707 7.248865 5.381748 42 H 11.086742 12.184366 13.836688 11.499562 9.446315 43 H 9.712739 11.112612 13.068041 11.481100 9.189812 44 H 5.968988 7.012517 8.966041 8.252792 6.073925 45 H 4.769156 5.426134 7.242947 6.626427 4.572957 46 H 5.815108 6.862372 8.426551 6.310631 3.969445 47 H 5.433242 7.012687 8.901422 7.516269 5.117759 48 H 6.732370 8.112310 9.908608 8.019870 5.635957 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952278 4.506312 0.000000 45 H 4.540441 7.163626 6.065945 1.773425 0.000000 46 H 3.524192 6.456852 6.094370 4.759445 4.398747 47 H 4.917297 6.927238 6.016207 4.914887 4.843466 48 H 3.562545 5.190041 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594931043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050956734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2749. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2233 1235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3273. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2773 368. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000267 -0.000003090 -0.000001948 2 9 -0.000000489 -0.000001509 -0.000000870 3 9 0.000002196 0.000002853 0.000001378 4 8 0.000000664 0.000000790 0.000000425 5 7 -0.000002088 0.000000633 0.000000973 6 7 -0.000002314 0.000001489 0.000001412 7 7 -0.000002793 0.000002235 0.000002063 8 7 0.000000447 -0.000000935 -0.000000743 9 7 0.000000090 0.000001714 0.000001173 10 6 -0.000002741 0.000002308 0.000002147 11 6 -0.000002397 0.000001193 0.000001317 12 6 -0.000001391 -0.000000263 0.000000093 13 6 0.000000092 -0.000000143 -0.000000089 14 6 0.000000804 -0.000001196 -0.000001037 15 6 0.000002319 -0.000001118 -0.000001256 16 6 0.000000373 -0.000001705 -0.000001123 17 6 -0.000000387 -0.000002681 -0.000001642 18 6 -0.000000026 -0.000001483 -0.000000988 19 6 -0.000000205 0.000001356 0.000000574 20 6 -0.000000024 -0.000000785 -0.000000580 21 6 -0.000000750 -0.000001288 -0.000000539 22 6 -0.000000674 -0.000000643 -0.000000249 23 6 0.000000149 0.000000448 0.000000394 24 6 0.000000752 0.000000976 0.000000623 25 6 0.000000808 0.000000314 0.000000028 26 6 0.000000556 0.000000270 0.000000040 27 6 0.000001187 0.000001388 0.000000680 28 6 0.000001570 0.000001782 0.000000754 29 6 0.000001179 0.000001061 0.000000439 30 6 0.000000486 -0.000000052 -0.000000116 31 6 0.000000243 -0.000000429 -0.000000363 32 1 -0.000003041 0.000003062 0.000002678 33 1 -0.000002290 0.000000803 0.000001005 34 1 0.000000578 0.000000485 0.000000132 35 1 0.000000388 -0.000001966 -0.000001358 36 1 -0.000000773 -0.000003300 -0.000001992 37 1 -0.000001391 -0.000002115 -0.000001060 38 1 -0.000001354 -0.000000944 -0.000000341 39 1 0.000001332 0.000001877 0.000000887 40 1 0.000001328 0.000000674 0.000000136 41 1 0.000001515 0.000001971 0.000000957 42 1 0.000001461 0.000001387 0.000000573 43 1 0.000000220 -0.000000643 -0.000000461 44 1 -0.000001845 -0.000001022 -0.000000215 45 1 -0.000001733 -0.000000678 -0.000000075 46 1 0.000002777 -0.000000363 -0.000000850 47 1 0.000002795 -0.000001869 -0.000001839 48 1 0.000002667 -0.000000853 -0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000039 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= 6.91D-11 DEPred=-8.01D-12 R=-8.63D+00 Trust test=-8.63D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.31823086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-1.219617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981725 6.703365 2 9 0 -2.019124 10.795487 2.824709 3 9 0 2.458101 9.483312 0.049518 4 8 0 1.048858 8.394397 4.501523 5 7 0 1.084613 11.154929 5.098720 6 7 0 2.103598 10.869121 5.935407 7 7 0 2.711659 12.476432 4.463104 8 7 0 -0.528919 7.361620 6.475424 9 7 0 3.815435 4.270363 11.915544 10 6 0 3.051754 11.688490 5.515759 11 6 0 1.465390 12.105467 4.226600 12 6 0 -0.144989 10.402899 5.142849 13 6 0 -0.085087 9.167216 4.201970 14 6 0 -1.387789 8.320207 4.370316 15 6 0 -1.375317 7.097889 3.445202 16 6 0 -1.519083 7.872606 5.797879 17 6 0 -2.201537 7.295840 8.059983 18 6 0 -0.887851 7.036261 7.763465 19 6 0 3.017121 4.742026 11.213145 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089567 6.420065 10.051924 22 6 0 0.857717 5.856828 10.892157 23 6 0 2.035655 5.320764 10.350529 24 6 0 2.253405 5.355797 8.965940 25 6 0 1.296623 5.918307 8.134728 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200294 9.326763 2.029627 28 6 0 1.345767 9.805281 0.735360 29 6 0 0.387839 10.604191 0.126929 30 6 0 -0.755480 10.928777 0.851344 31 6 0 -0.898598 10.448956 2.144233 32 1 0 4.022045 11.722457 5.992466 33 1 0 0.811007 12.491635 3.458156 34 1 0 0.855568 7.946885 5.349865 35 1 0 -2.243422 8.954079 4.123291 36 1 0 -2.739604 7.103062 8.977558 37 1 0 -0.985873 6.854384 10.483507 38 1 0 0.697895 5.836649 11.965254 39 1 0 3.166211 4.940398 8.551271 40 1 0 1.456563 5.940856 7.062125 41 1 0 1.970593 8.710532 2.476546 42 1 0 0.536246 10.961483 -0.886378 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973295 11.057953 4.870498 45 1 0 -0.280339 10.077088 6.175392 46 1 0 -0.495816 6.482838 3.648751 47 1 0 -2.271333 6.491212 3.599234 48 1 0 -1.345535 7.410966 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890320 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412420 3.864390 5.493197 2.824616 0.000000 6 N 5.910260 5.165143 6.057213 3.048402 1.349096 7 N 7.602422 5.281120 5.338802 4.407879 2.190356 8 N 2.553866 5.228755 7.397035 2.729889 4.346032 9 N 9.345299 12.619929 13.031491 8.923526 10.065969 10 C 7.191942 5.809734 5.924105 3.986391 2.080445 11 C 6.560661 3.977836 5.030824 3.744478 1.345030 12 C 4.052740 3.006707 5.793422 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441304 3.831318 15 C 3.744719 3.804173 5.649425 2.945059 5.024436 16 C 1.735699 4.199168 7.173285 2.923547 4.247552 17 C 1.715163 6.299913 9.521806 4.943129 5.870300 18 C 2.541923 6.308952 8.757193 4.029348 5.287241 19 C 8.184716 11.505390 12.141617 7.890484 9.068963 20 C 3.980243 7.582669 9.428238 4.687318 5.980282 21 C 4.700862 8.666034 10.766718 6.000079 6.952112 22 C 6.075454 9.886874 11.544498 6.878662 7.853997 23 C 6.760071 10.151443 11.118278 6.680708 7.907178 24 C 6.290422 9.249835 9.827556 5.533086 7.067630 25 C 4.973110 7.935828 8.912290 4.403702 6.056774 26 C 5.254107 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351045 2.646226 3.574200 28 C 7.602110 4.082693 1.345856 4.032708 4.574786 29 C 7.847050 3.620509 2.355493 4.945423 5.050497 30 C 6.924631 2.347068 3.613778 4.796094 4.634360 31 C 5.592083 1.355991 4.072803 3.683832 3.627743 32 H 7.984316 6.884017 6.540514 4.705181 3.122399 33 H 6.735193 3.359734 4.835467 4.234683 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.226001 35 H 2.858042 2.264378 6.243398 3.360864 4.107435 36 H 2.451462 7.211841 10.601492 6.004572 6.788789 37 H 4.427231 8.675085 11.297802 6.503530 7.195661 38 H 6.777358 10.748109 12.584961 7.897628 8.693845 39 H 7.115857 9.693466 9.665365 5.728329 7.407669 40 H 4.910991 7.321444 7.920147 3.569702 5.583893 41 H 6.562219 4.515097 2.593322 2.247236 3.692673 42 H 8.885880 4.508840 2.598926 5.990174 6.013280 43 H 7.365884 2.559652 4.513849 5.766150 5.371842 44 H 4.112580 2.312552 6.123383 3.364487 2.072794 45 H 3.470346 3.842727 6.736316 2.720303 2.045497 46 H 4.222262 4.647414 5.539219 2.601403 5.140876 47 H 3.518832 4.380671 6.627268 3.931909 5.938105 48 H 4.645729 3.477143 4.927381 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380602 0.000000 9 N 9.068408 11.139872 7.617361 0.000000 10 C 1.321541 1.358160 5.697717 9.826956 0.000000 11 C 2.203607 1.321642 5.615920 11.226372 2.086229 12 C 2.429331 3.594723 3.342535 9.958029 3.465685 13 C 3.269806 4.340610 2.936964 9.934409 4.233514 14 C 4.597418 5.838518 2.467393 10.020242 5.689193 15 C 5.703171 6.831415 3.157244 10.328867 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984675 7.994721 2.304951 7.760336 7.305170 18 C 5.194360 7.310563 1.376132 6.856446 6.497377 19 C 8.138202 10.270219 6.471682 1.163244 8.984140 20 C 5.559811 7.790014 2.454844 5.389724 6.779430 21 C 6.445912 8.704100 3.724366 4.831495 7.628958 22 C 7.158538 9.412172 4.867719 3.508887 8.229686 23 C 7.090993 9.290982 5.075291 2.592341 8.059491 24 C 6.293116 8.437356 4.238788 3.509740 7.255626 25 C 5.477114 7.648017 2.858155 4.832670 6.575295 26 C 3.964588 4.233875 4.395560 11.256473 4.548127 27 C 4.295340 4.257518 5.159175 11.407783 4.599867 28 C 5.361581 4.785059 6.514159 12.717354 5.413786 29 C 6.062379 5.263824 7.187358 13.814385 6.108325 30 C 5.833145 5.240334 6.663799 13.698330 6.068687 31 C 4.854145 4.745712 5.331747 12.485017 5.339374 32 H 2.100447 2.150474 6.321505 9.521515 1.081605 33 H 3.231117 2.150031 6.100521 12.171414 3.146382 34 H 3.231083 4.974758 1.877825 8.086147 4.341700 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847955 8.886489 3.348829 7.721689 8.157821 37 H 6.807948 9.029088 4.065811 5.637415 8.021816 38 H 7.978774 10.218817 5.828280 3.489238 9.021125 39 H 6.566707 8.585543 4.881131 3.491243 7.400282 40 H 5.096659 7.144504 2.510962 5.648938 6.162076 41 H 4.079328 4.321759 4.904911 10.593075 4.390212 42 H 7.000135 5.970298 8.263760 14.812609 6.916913 43 H 6.638031 5.933157 7.425975 14.616240 6.853807 44 H 3.261435 3.969501 4.054150 10.892015 4.124919 45 H 2.523502 4.200100 2.743278 9.134701 3.759598 46 H 5.587953 6.846477 2.960310 9.582369 6.570371 47 H 6.615422 7.835773 3.473627 10.542387 7.682449 48 H 6.030456 6.810518 4.158384 11.272832 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501838 2.481117 17 C 7.160564 4.732111 4.781806 3.914735 4.692337 18 C 6.613925 4.330558 4.227251 3.662228 4.346127 19 C 10.268395 8.882168 8.852264 8.889933 9.229546 20 C 7.312350 5.297717 5.226338 4.916487 5.464771 21 C 8.287103 6.321792 6.462880 6.129974 6.764715 22 C 9.156658 7.397751 7.523706 7.324271 7.872980 23 C 9.157505 7.596265 7.556290 7.515290 7.904204 24 C 8.284947 6.770639 6.533825 6.570066 6.832353 25 C 7.320034 5.580426 5.284990 5.210181 5.524702 26 C 3.187385 2.502703 1.520221 2.534738 3.001853 27 C 3.552205 3.558091 2.529177 3.631825 3.688564 28 C 4.182574 4.690998 3.804189 4.784420 4.698671 29 C 4.496916 5.048156 4.346782 5.135735 5.139437 30 C 4.208232 4.366493 3.844374 4.425790 4.667761 31 C 3.559314 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157875 6.593404 7.550278 33 H 1.080671 2.848673 3.522500 4.802869 5.820024 34 H 4.350564 2.660070 1.921380 2.476194 3.053749 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079457 5.685591 5.840671 4.953335 5.698094 37 H 8.528273 6.466968 6.754133 6.299308 7.053276 38 H 9.988688 8.252654 8.483768 8.258403 8.858906 39 H 8.540128 7.240187 6.881377 7.045737 7.166043 40 H 6.785477 5.114530 4.578927 4.582301 4.737130 41 H 3.852727 3.801180 2.722402 3.875236 3.838493 42 H 5.321143 6.093249 5.431090 6.189595 6.110975 43 H 4.874661 5.049288 4.694473 5.099543 5.381281 44 H 2.731130 1.090579 2.193337 2.813759 4.227907 45 H 3.310541 1.091154 2.181831 2.751613 4.186710 46 H 5.982825 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769079 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717022 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716518 10.204964 6.706514 27 C 4.869220 7.215421 6.517949 10.423899 7.311293 28 C 6.129575 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933891 12.644181 9.045527 31 C 4.513503 6.829048 6.574373 11.408202 7.713345 32 H 6.750061 7.912176 7.014553 8.774495 7.084397 33 H 5.677944 7.566275 7.154224 11.183167 8.003303 34 H 2.417686 4.136966 3.113554 7.022925 3.710323 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824542 2.747033 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175030 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026586 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048371 9.604958 13.828769 10.569448 43 H 6.509403 8.763866 8.638428 13.543823 9.826005 44 H 3.362195 5.082803 4.954854 9.800180 6.064194 45 H 2.556705 3.870145 3.483917 8.044568 4.413738 46 H 2.756317 4.798898 4.170233 8.520047 5.051939 47 H 2.703362 4.533274 4.421755 9.433929 5.597705 48 H 3.435156 5.727174 5.397663 10.191040 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969144 9.001213 8.951524 7.851805 6.651556 27 C 8.629594 9.523773 9.272717 8.061641 6.992790 28 C 10.015899 10.908207 10.631948 9.400221 8.358327 29 C 10.781482 11.774905 11.625485 10.447684 9.322459 30 C 10.267550 11.364198 11.378698 10.293598 9.075440 31 C 8.911682 10.034862 10.111948 9.078055 7.825076 32 H 7.842188 8.271973 7.995006 7.245963 6.760575 33 H 9.008483 9.964297 10.021275 9.128876 8.081757 34 H 5.033271 5.923288 5.770248 4.663012 3.473489 35 H 6.797721 8.063968 8.383912 7.524648 6.151379 36 H 2.939973 4.261397 5.278706 5.289916 4.290121 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177827 8.955704 8.572886 7.310709 6.345532 42 H 11.860125 12.841135 12.662308 11.464751 10.363019 43 H 11.002508 12.152023 12.249442 11.209518 9.957831 44 H 7.009862 8.164845 8.485273 7.726501 6.497976 45 H 5.332702 6.430679 6.739304 6.041324 4.860172 46 H 6.416354 7.395327 7.257588 6.091053 4.863694 47 H 6.811928 7.961163 8.093212 7.110833 5.799072 48 H 7.819024 8.911515 8.890398 7.765941 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515601 5.422705 6.202837 6.990172 7.062989 33 H 3.023742 3.494088 3.862135 3.852089 3.419338 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761175 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291043 9.587809 10.018605 9.198271 37 H 8.272846 9.075245 10.448479 11.099858 10.460990 38 H 9.976818 10.542770 11.928131 12.766031 12.311014 39 H 8.078105 8.101659 9.384538 10.524611 10.513287 40 H 5.842164 6.070921 7.414446 8.425308 8.267181 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903733 4.955808 4.027124 45 H 3.453105 4.465717 5.684369 6.108044 5.412635 46 H 3.330244 3.685955 4.787265 5.492689 5.259209 47 H 4.009711 4.749338 5.680514 6.003723 5.435134 48 H 2.665280 3.207406 3.967525 4.284909 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375220 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969351 4.922936 0.000000 35 H 2.821326 7.100268 4.720831 3.481761 0.000000 36 H 7.828068 8.716048 8.491605 5.176626 5.218848 37 H 9.081413 8.303422 9.184930 5.562261 6.814873 38 H 10.966979 9.020361 10.801498 6.945598 8.936784 39 H 9.376408 7.299058 9.407868 4.962563 8.061065 40 H 7.074985 6.415042 7.504535 2.705029 5.604119 41 H 3.371173 5.063777 4.074916 3.175279 4.530895 42 H 3.392059 7.749089 4.614308 6.934010 6.070668 43 H 2.137670 7.868349 3.948383 6.553170 4.571866 44 H 2.794455 5.162732 2.689588 3.640505 2.568624 45 H 4.095214 4.609904 3.795319 2.551380 3.053844 46 H 4.260975 7.304634 6.152215 2.619821 3.063714 47 H 4.434543 8.526434 6.747280 3.867971 2.518159 48 H 3.081184 7.766455 5.620244 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324929 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303768 4.963535 4.307103 0.000000 40 H 4.756829 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734838 9.995727 7.248841 5.381716 42 H 11.086742 12.184392 13.836709 11.499539 9.446290 43 H 9.712742 11.112638 13.068062 11.481080 9.189789 44 H 5.969000 7.012562 8.966073 8.252762 6.073889 45 H 4.769167 5.426182 7.242981 6.626393 4.572913 46 H 5.815105 6.862367 8.426549 6.310646 3.969465 47 H 5.433232 7.012668 8.901408 7.516287 5.117784 48 H 6.732365 8.112308 9.908607 8.019880 5.635969 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506313 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524182 6.456842 6.094365 4.759446 4.398747 47 H 4.917290 6.927232 6.016206 4.914889 4.843464 48 H 3.562541 5.190034 4.588576 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593135240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049161082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2447 2178. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000172 -0.000003121 -0.000001996 2 9 -0.000000459 -0.000001526 -0.000000897 3 9 0.000002196 0.000002871 0.000001362 4 8 0.000000604 0.000000807 0.000000290 5 7 -0.000002064 0.000000707 0.000000865 6 7 -0.000002234 0.000001413 0.000001430 7 7 -0.000002825 0.000002230 0.000002122 8 7 0.000000417 -0.000000930 -0.000000672 9 7 -0.000000010 0.000001797 0.000001083 10 6 -0.000002770 0.000002328 0.000002105 11 6 -0.000002333 0.000001251 0.000001394 12 6 -0.000001502 -0.000000490 0.000000099 13 6 0.000000282 -0.000000058 -0.000000131 14 6 0.000000733 -0.000001383 -0.000000940 15 6 0.000002405 -0.000001032 -0.000001183 16 6 0.000000376 -0.000001592 -0.000001191 17 6 -0.000000481 -0.000002658 -0.000001654 18 6 0.000000016 -0.000001483 -0.000001011 19 6 0.000000224 0.000001064 0.000000934 20 6 0.000000009 -0.000000840 -0.000000407 21 6 -0.000000795 -0.000001188 -0.000000726 22 6 -0.000000753 -0.000000575 -0.000000218 23 6 -0.000000101 0.000000591 0.000000332 24 6 0.000000764 0.000000978 0.000000345 25 6 0.000000713 0.000000291 0.000000028 26 6 0.000000505 0.000000309 0.000000095 27 6 0.000001274 0.000001421 0.000000583 28 6 0.000001540 0.000001740 0.000000888 29 6 0.000001192 0.000001087 0.000000412 30 6 0.000000547 -0.000000055 -0.000000200 31 6 0.000000162 -0.000000425 -0.000000242 32 1 -0.000003059 0.000003072 0.000002654 33 1 -0.000002316 0.000000781 0.000001011 34 1 0.000000528 0.000000451 0.000000259 35 1 0.000000363 -0.000001944 -0.000001362 36 1 -0.000000704 -0.000003335 -0.000001980 37 1 -0.000001366 -0.000002073 -0.000001068 38 1 -0.000001320 -0.000000925 -0.000000286 39 1 0.000001359 0.000001812 0.000000901 40 1 0.000001305 0.000000653 0.000000123 41 1 0.000001499 0.000001981 0.000000942 42 1 0.000001449 0.000001391 0.000000584 43 1 0.000000212 -0.000000642 -0.000000475 44 1 -0.000001845 -0.000000987 -0.000000303 45 1 -0.000001735 -0.000000636 -0.000000014 46 1 0.000002740 -0.000000367 -0.000000865 47 1 0.000002766 -0.000001902 -0.000001857 48 1 0.000002665 -0.000000861 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000001387 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 0.000000035 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= -2.91D-11 DEPred=-1.22D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.48469720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 -0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 -0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 -0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 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-0.01047 D11 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 -0.00000 -0.00000 -3.05313 D13 0.09610 -0.00000 0.00000 -0.00000 -0.00000 0.09609 D14 -1.55951 0.00000 0.00000 0.00001 0.00001 -1.55950 D15 2.58406 0.00000 0.00000 0.00001 0.00001 2.58407 D16 0.53483 0.00000 0.00000 0.00001 0.00001 0.53484 D17 1.47346 0.00000 0.00000 0.00001 0.00001 1.47347 D18 -0.66616 0.00000 0.00000 0.00001 0.00001 -0.66615 D19 -2.71539 0.00000 0.00000 0.00001 0.00001 -2.71537 D20 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D21 3.12922 -0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D25 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D26 -0.00868 -0.00000 0.00000 -0.00000 -0.00000 -0.00869 D27 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D28 0.01489 0.00000 0.00000 0.00000 0.00000 0.01489 D29 -3.13816 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-9.387948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981723 6.703363 2 9 0 -2.019127 10.795479 2.824706 3 9 0 2.458112 9.483329 0.049527 4 8 0 1.048858 8.394394 4.501523 5 7 0 1.084607 11.154928 5.098722 6 7 0 2.103596 10.869117 5.935402 7 7 0 2.711644 12.476445 4.463111 8 7 0 -0.528919 7.361615 6.475422 9 7 0 3.815434 4.270361 11.915543 10 6 0 3.051747 11.688494 5.515757 11 6 0 1.465375 12.105475 4.226609 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387788 8.320201 4.370313 15 6 0 -1.375312 7.097883 3.445199 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201535 7.295841 8.059982 18 6 0 -0.887850 7.036259 7.763464 19 6 0 3.017120 4.742023 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089550 6.420098 10.051925 22 6 0 0.857734 5.856861 10.892159 23 6 0 2.035654 5.320762 10.350528 24 6 0 2.253388 5.355761 8.965935 25 6 0 1.296607 5.918272 8.134723 26 6 0 0.059698 9.645614 2.766267 27 6 0 1.200300 9.326770 2.029630 28 6 0 1.345776 9.805291 0.735366 29 6 0 0.387846 10.604200 0.126933 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022040 11.722462 5.992460 33 1 0 0.810988 12.491647 3.458170 34 1 0 0.855568 7.946881 5.349865 35 1 0 -2.243422 8.954071 4.123286 36 1 0 -2.739601 7.103064 8.977559 37 1 0 -0.985842 6.854445 10.483509 38 1 0 0.697925 5.836709 11.965259 39 1 0 3.166181 4.940335 8.551263 40 1 0 1.456534 5.940797 7.062117 41 1 0 1.970600 8.710540 2.476551 42 1 0 0.536255 10.961495 -0.886372 43 1 0 -1.537081 11.549960 0.426747 44 1 0 -0.973300 11.057946 4.870497 45 1 0 -0.280343 10.077082 6.175392 46 1 0 -0.495811 6.482832 3.648751 47 1 0 -2.271328 6.491206 3.599228 48 1 0 -1.345526 7.410960 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412414 3.864390 5.493189 2.824619 0.000000 6 N 5.910258 5.165142 6.057196 3.048399 1.349096 7 N 7.602416 5.281118 5.338796 4.407888 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619928 13.031489 8.923524 10.065969 10 C 7.191938 5.809732 5.924089 3.986393 2.080445 11 C 6.560653 3.977835 5.030824 3.744488 1.345030 12 C 4.052734 3.006708 5.793418 2.422942 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900256 2.441304 3.831318 15 C 3.744723 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299909 9.521807 4.943127 5.870293 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505389 12.141615 7.890482 9.068964 20 C 3.980243 7.582667 9.428238 4.687316 5.980279 21 C 4.700863 8.666021 10.766706 6.000065 6.952085 22 C 6.075454 9.886863 11.544486 6.878650 7.853974 23 C 6.760070 10.151441 11.118276 6.680706 7.907177 24 C 6.290420 9.249843 9.827566 5.533096 7.067653 25 C 4.973107 7.935837 8.912302 4.403714 6.056799 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847050 3.620508 2.355493 4.945423 5.050491 30 C 6.924630 2.347068 3.613778 4.796094 4.634356 31 C 5.592080 1.355991 4.072803 3.683832 3.627740 32 H 7.984314 6.884015 6.540493 4.705182 3.122399 33 H 6.735183 3.359733 4.835478 4.234696 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226003 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211838 10.601493 6.004569 6.788781 37 H 4.427232 8.675061 11.297781 6.503507 7.195613 38 H 6.777359 10.748092 12.584942 7.897611 8.693809 39 H 7.115854 9.693481 9.665386 5.728348 7.407710 40 H 4.910987 7.321462 7.920172 3.569731 5.583943 41 H 6.562220 4.515097 2.593321 2.247236 3.692668 42 H 8.885881 4.508840 2.598926 5.990174 6.013273 43 H 7.365883 2.559652 4.513849 5.766150 5.371838 44 H 4.112572 2.312553 6.123378 3.364487 2.072793 45 H 3.470339 3.842728 6.736313 2.720304 2.045498 46 H 4.222264 4.647414 5.539230 2.601402 5.140877 47 H 3.518839 4.380668 6.627276 3.931908 5.938105 48 H 4.645733 3.477142 4.927388 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380606 0.000000 9 N 9.068410 11.139879 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203607 1.321642 5.615922 11.226375 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269802 4.340613 2.936963 9.934407 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157243 10.328865 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984672 7.994715 2.304952 7.760335 7.305167 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138204 10.270226 6.471681 1.163244 8.984146 20 C 5.559810 7.790015 2.454844 5.389723 6.779431 21 C 6.445885 8.704073 3.724363 4.831495 7.628930 22 C 7.158514 9.412148 4.867716 3.508887 8.229662 23 C 7.090994 9.290987 5.075290 2.592341 8.059496 24 C 6.293144 8.437390 4.238789 3.509740 7.255661 25 C 5.477145 7.648052 2.858158 4.832670 6.575330 26 C 3.964580 4.233876 4.395560 11.256471 4.548122 27 C 4.295327 4.257516 5.159175 11.407781 4.599857 28 C 5.361566 4.785054 6.514160 12.717351 5.413772 29 C 6.062366 5.263817 7.187358 13.814383 6.108313 30 C 5.833137 5.240329 6.663798 13.698328 6.068678 31 C 4.854139 4.745709 5.331747 12.485015 5.339368 32 H 2.100447 2.150474 6.321508 9.521523 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231082 4.974766 1.877823 8.086145 4.341704 35 H 5.084066 6.088947 3.317827 10.925481 6.120038 36 H 6.847951 8.886481 3.348828 7.721686 8.157816 37 H 6.807900 9.029036 4.065805 5.637416 8.021765 38 H 7.978736 10.218776 5.828276 3.489238 9.021084 39 H 6.566755 8.585601 4.881135 3.491242 7.400341 40 H 5.096717 7.144567 2.510968 5.648938 6.162140 41 H 4.079313 4.321760 4.904912 10.593072 4.390201 42 H 7.000121 5.970290 8.263761 14.812607 6.916899 43 H 6.638024 5.933151 7.425974 14.616238 6.853799 44 H 3.261436 3.969498 4.054149 10.892013 4.124919 45 H 2.523506 4.200100 2.743277 9.134699 3.759600 46 H 5.587951 6.846485 2.960307 9.582364 6.570373 47 H 6.615420 7.835777 3.473628 10.542387 7.682449 48 H 6.030451 6.810520 4.158382 11.272828 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160556 4.732104 4.781803 3.914735 4.692340 18 C 6.613922 4.330552 4.227248 3.662228 4.346127 19 C 10.268398 8.882166 8.852262 8.889932 9.229544 20 C 7.312349 5.297712 5.226336 4.916486 5.464770 21 C 8.287076 6.321769 6.462866 6.129969 6.764717 22 C 9.156635 7.397731 7.523694 7.324267 7.872981 23 C 9.157507 7.596262 7.556288 7.515288 7.904202 24 C 8.284975 6.770654 6.533834 6.570068 6.832347 25 C 7.320063 5.580443 5.285001 5.210184 5.524696 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552208 3.558088 2.529177 3.631828 3.688570 28 C 4.182574 4.690995 3.804189 4.784423 4.698678 29 C 4.496914 5.048154 4.346782 5.135738 5.139443 30 C 4.208230 4.366492 3.844374 4.425791 4.667765 31 C 3.559314 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522507 4.802872 5.820031 34 H 4.350572 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079448 5.685584 5.840668 4.953335 5.698097 37 H 8.528223 6.466928 6.754109 6.299299 7.053280 38 H 9.988650 8.252625 8.483751 8.258398 8.858910 39 H 8.540176 7.240214 6.881394 7.045741 7.166035 40 H 6.785532 5.114566 4.578951 4.582307 4.737119 41 H 3.852731 3.801177 2.722401 3.875239 3.838498 42 H 5.321140 6.093246 5.431090 6.189597 6.110981 43 H 4.874658 5.049287 4.694473 5.099544 5.381284 44 H 2.731126 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982833 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716516 10.204962 6.706513 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577051 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200838 7.933889 12.644179 9.045525 31 C 4.513502 6.829045 6.574371 11.408200 7.713343 32 H 6.750062 7.912174 7.014554 8.774504 7.084400 33 H 5.677943 7.566265 7.154219 11.183170 8.003301 34 H 2.417685 4.136964 3.113551 7.022924 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942009 37 H 4.824536 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843387 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082795 4.954848 9.800178 6.064189 45 H 2.556704 3.870137 3.483911 8.044566 4.413733 46 H 2.756316 4.798899 4.170232 8.520043 5.051937 47 H 2.703364 4.533281 4.421759 9.433930 5.597708 48 H 3.435156 5.727177 5.397663 10.191037 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969130 9.001201 8.951522 7.851814 6.651566 27 C 8.629581 9.523761 9.272715 8.061651 6.992802 28 C 10.015886 10.908195 10.631946 9.400231 8.358338 29 C 10.781469 11.774893 11.625483 10.447693 9.322470 30 C 10.267537 11.364186 11.378696 10.293606 9.075450 31 C 8.911668 10.034851 10.111946 9.078063 7.825086 32 H 7.842161 8.271950 7.995013 7.246003 6.760613 33 H 9.008456 9.964274 10.021277 9.128902 8.081784 34 H 5.033258 5.923277 5.770246 4.663021 3.473500 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177814 8.955692 8.572884 7.310719 6.345545 42 H 11.860112 12.841123 12.662306 11.464761 10.363030 43 H 11.002495 12.152011 12.249440 11.209526 9.957841 44 H 7.009839 8.164826 8.485271 7.726515 6.497992 45 H 5.332677 6.430659 6.739301 6.041340 4.860190 46 H 6.416356 7.395328 7.257585 6.091044 4.863685 47 H 6.811939 7.961173 8.093213 7.110825 5.799063 48 H 7.819024 8.911514 8.890395 7.765935 6.489641 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422691 6.202820 6.990156 7.062978 33 H 3.023751 3.494100 3.862145 3.852096 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271917 8.291043 9.587809 10.018605 9.198270 37 H 8.272823 9.075223 10.448456 11.099835 10.460967 38 H 9.976800 10.542752 11.928112 12.766012 12.310995 39 H 8.078122 8.101678 9.384558 10.524630 10.513305 40 H 5.842187 6.070947 7.414470 8.425331 8.267202 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973919 4.903729 4.955804 4.027121 45 H 3.453104 4.465715 5.684366 6.108043 5.412634 46 H 3.330249 3.685964 4.787274 5.492697 5.259215 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665282 3.207410 3.967531 4.284915 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428717 4.969354 4.922945 0.000000 35 H 2.821326 7.100269 4.720831 3.481762 0.000000 36 H 7.828066 8.716045 8.491593 5.176624 5.218849 37 H 9.081390 8.303372 9.184880 5.562240 6.814864 38 H 10.966961 9.020319 10.801460 6.945583 8.936778 39 H 9.376425 7.299124 9.407914 4.962580 8.061070 40 H 7.075006 6.415110 7.504585 2.705059 5.604125 41 H 3.371173 5.063763 4.074929 3.175280 4.530897 42 H 3.392059 7.749071 4.614314 6.934011 6.070670 43 H 2.137670 7.868339 3.948383 6.553170 4.571866 44 H 2.794453 5.162732 2.689581 3.640505 2.568623 45 H 4.095214 4.609906 3.795316 2.551381 3.053846 46 H 4.260978 7.304634 6.152227 2.619819 3.063715 47 H 4.434543 8.526435 6.747286 3.867971 2.518158 48 H 3.081186 7.766450 5.620253 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324945 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303759 4.963535 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734817 9.995709 7.248862 5.381744 42 H 11.086742 12.184369 13.836690 11.499558 9.446312 43 H 9.712740 11.112614 13.068043 11.481097 9.189809 44 H 5.968992 7.012523 8.966045 8.252788 6.073920 45 H 4.769158 5.426139 7.242950 6.626421 4.572951 46 H 5.815107 6.862372 8.426552 6.310634 3.969449 47 H 5.433240 7.012685 8.901422 7.516273 5.117764 48 H 6.732369 8.112310 9.908608 8.019872 5.635960 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506311 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524191 6.456851 6.094370 4.759446 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190040 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595121448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051147170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2851 1482. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3103 784. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000336 -0.000003075 -0.000001935 2 9 -0.000000488 -0.000001508 -0.000000874 3 9 0.000002217 0.000002849 0.000001367 4 8 0.000000643 0.000000783 0.000000437 5 7 -0.000001907 0.000000626 0.000001087 6 7 -0.000002462 0.000001514 0.000001269 7 7 -0.000002704 0.000002326 0.000002028 8 7 0.000000404 -0.000000949 -0.000000666 9 7 0.000000033 0.000001746 0.000001123 10 6 -0.000002751 0.000002233 0.000002237 11 6 -0.000002618 0.000001078 0.000001299 12 6 -0.000001326 -0.000000162 0.000000114 13 6 0.000000087 -0.000000152 -0.000000108 14 6 0.000000819 -0.000001180 -0.000001090 15 6 0.000002316 -0.000001118 -0.000001268 16 6 0.000000466 -0.000001745 -0.000001075 17 6 -0.000000350 -0.000002694 -0.000001615 18 6 0.000000020 -0.000001464 -0.000001093 19 6 0.000000045 0.000001211 0.000000798 20 6 -0.000000033 -0.000000789 -0.000000586 21 6 -0.000000765 -0.000001270 -0.000000601 22 6 -0.000000812 -0.000000579 -0.000000194 23 6 0.000000071 0.000000492 0.000000301 24 6 0.000000757 0.000000990 0.000000474 25 6 0.000000738 0.000000348 0.000000021 26 6 0.000000550 0.000000274 0.000000024 27 6 0.000001151 0.000001390 0.000000720 28 6 0.000001569 0.000001779 0.000000755 29 6 0.000001168 0.000001075 0.000000433 30 6 0.000000463 -0.000000053 -0.000000081 31 6 0.000000284 -0.000000458 -0.000000378 32 1 -0.000003008 0.000003071 0.000002688 33 1 -0.000002271 0.000000819 0.000001002 34 1 0.000000581 0.000000492 0.000000112 35 1 0.000000384 -0.000001967 -0.000001356 36 1 -0.000000783 -0.000003298 -0.000001996 37 1 -0.000001377 -0.000002122 -0.000001050 38 1 -0.000001335 -0.000000952 -0.000000305 39 1 0.000001361 0.000001855 0.000000897 40 1 0.000001336 0.000000663 0.000000161 41 1 0.000001518 0.000001973 0.000000951 42 1 0.000001465 0.000001388 0.000000566 43 1 0.000000223 -0.000000643 -0.000000465 44 1 -0.000001839 -0.000001041 -0.000000202 45 1 -0.000001740 -0.000000673 -0.000000097 46 1 0.000002779 -0.000000361 -0.000000846 47 1 0.000002792 -0.000001869 -0.000001837 48 1 0.000002667 -0.000000854 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001389 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 0.000000039 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= 5.09D-11 DEPred=-9.39D-12 R=-5.43D+00 Trust test=-5.43D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.69142508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 -0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -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=-9.311495D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981722 6.703364 2 9 0 -2.019124 10.795487 2.824709 3 9 0 2.458100 9.483312 0.049517 4 8 0 1.048857 8.394397 4.501522 5 7 0 1.084614 11.154927 5.098721 6 7 0 2.103597 10.869117 5.935409 7 7 0 2.711662 12.476430 4.463107 8 7 0 -0.528919 7.361620 6.475424 9 7 0 3.815437 4.270367 11.915545 10 6 0 3.051755 11.688486 5.515761 11 6 0 1.465392 12.105465 4.226602 12 6 0 -0.144988 10.402899 5.142849 13 6 0 -0.085088 9.167216 4.201969 14 6 0 -1.387789 8.320207 4.370316 15 6 0 -1.375318 7.097889 3.445201 16 6 0 -1.519084 7.872606 5.797878 17 6 0 -2.201537 7.295838 8.059982 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017122 4.742029 11.213145 20 6 0 0.112478 6.452951 8.663845 21 6 0 -0.089567 6.420066 10.051923 22 6 0 0.857718 5.856830 10.892157 23 6 0 2.035656 5.320766 10.350530 24 6 0 2.253406 5.355799 8.965940 25 6 0 1.296624 5.918307 8.134728 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200293 9.326764 2.029626 28 6 0 1.345767 9.805281 0.735360 29 6 0 0.387838 10.604192 0.126929 30 6 0 -0.755481 10.928777 0.851344 31 6 0 -0.898598 10.448957 2.144232 32 1 0 4.022046 11.722451 5.992469 33 1 0 0.811010 12.491635 3.458158 34 1 0 0.855568 7.946885 5.349864 35 1 0 -2.243422 8.954079 4.123291 36 1 0 -2.739604 7.103059 8.977557 37 1 0 -0.985873 6.854384 10.483506 38 1 0 0.697895 5.836651 11.965254 39 1 0 3.166212 4.940400 8.551271 40 1 0 1.456564 5.940857 7.062125 41 1 0 1.970593 8.710532 2.476545 42 1 0 0.536245 10.961484 -0.886379 43 1 0 -1.537084 11.549961 0.426746 44 1 0 -0.973294 11.057954 4.870497 45 1 0 -0.280340 10.077087 6.175391 46 1 0 -0.495817 6.482838 3.648750 47 1 0 -2.271334 6.491213 3.599233 48 1 0 -1.345536 7.410966 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890320 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412421 3.864392 5.493198 2.824616 0.000000 6 N 5.910260 5.165144 6.057214 3.048401 1.349096 7 N 7.602423 5.281123 5.338803 4.407878 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346030 9 N 9.345299 12.619929 13.031492 8.923526 10.065965 10 C 7.191942 5.809736 5.924107 3.986390 2.080445 11 C 6.560662 3.977839 5.030824 3.744477 1.345030 12 C 4.052742 3.006707 5.793422 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441304 3.831317 15 C 3.744718 3.804173 5.649425 2.945059 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247552 17 C 1.715163 6.299913 9.521807 4.943129 5.870300 18 C 2.541923 6.308952 8.757193 4.029348 5.287239 19 C 8.184716 11.505390 12.141617 7.890484 9.068960 20 C 3.980243 7.582669 9.428238 4.687318 5.980280 21 C 4.700862 8.666033 10.766718 6.000079 6.952109 22 C 6.075454 9.886874 11.544498 6.878662 7.853993 23 C 6.760071 10.151443 11.118278 6.680708 7.907174 24 C 6.290422 9.249835 9.827556 5.533086 7.067627 25 C 4.973110 7.935828 8.912290 4.403702 6.056771 26 C 5.254107 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351046 2.646226 3.574201 28 C 7.602111 4.082693 1.345856 4.032708 4.574786 29 C 7.847051 3.620508 2.355493 4.945423 5.050498 30 C 6.924632 2.347068 3.613778 4.796094 4.634361 31 C 5.592083 1.355991 4.072803 3.683832 3.627744 32 H 7.984316 6.884018 6.540516 4.705180 3.122399 33 H 6.735196 3.359737 4.835467 4.234683 2.133798 34 H 4.082475 4.770199 5.746511 0.978423 3.225999 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211842 10.601492 6.004572 6.788789 37 H 4.427231 8.675084 11.297802 6.503529 7.195658 38 H 6.777358 10.748108 12.584961 7.897628 8.693842 39 H 7.115857 9.693466 9.665366 5.728329 7.407665 40 H 4.910991 7.321444 7.920147 3.569702 5.583891 41 H 6.562219 4.515097 2.593322 2.247236 3.692673 42 H 8.885880 4.508840 2.598926 5.990174 6.013281 43 H 7.365885 2.559652 4.513849 5.766150 5.371844 44 H 4.112583 2.312553 6.123382 3.364487 2.072794 45 H 3.470346 3.842726 6.736316 2.720303 2.045497 46 H 4.222261 4.647414 5.539219 2.601403 5.140875 47 H 3.518831 4.380671 6.627269 3.931909 5.938104 48 H 4.645728 3.477142 4.927382 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418631 6.380600 0.000000 9 N 9.068403 11.139866 7.617361 0.000000 10 C 1.321541 1.358161 5.697714 9.826949 0.000000 11 C 2.203607 1.321642 5.615918 11.226367 2.086229 12 C 2.429331 3.594722 3.342534 9.958028 3.465684 13 C 3.269805 4.340610 2.936964 9.934408 4.233514 14 C 4.597417 5.838519 2.467393 10.020242 5.689192 15 C 5.703170 6.831415 3.157245 10.328869 6.705205 16 C 4.703383 6.393435 1.304070 8.880264 5.960964 17 C 5.984674 7.994721 2.304951 7.760336 7.305169 18 C 5.194358 7.310561 1.376132 6.856446 6.497374 19 C 8.138197 10.270213 6.471682 1.163244 8.984133 20 C 5.559807 7.790010 2.454844 5.389724 6.779426 21 C 6.445908 8.704096 3.724366 4.831495 7.628953 22 C 7.158533 9.412167 4.867719 3.508887 8.229680 23 C 7.090988 9.290976 5.075291 2.592341 8.059485 24 C 6.293111 8.437351 4.238788 3.509740 7.255620 25 C 5.477110 7.648013 2.858155 4.832671 6.575289 26 C 3.964588 4.233877 4.395560 11.256473 4.548128 27 C 4.295341 4.257518 5.159175 11.407783 4.599868 28 C 5.361582 4.785061 6.514159 12.717354 5.413788 29 C 6.062380 5.263827 7.187358 13.814386 6.108328 30 C 5.833147 5.240338 6.663799 13.698330 6.068689 31 C 4.854146 4.745714 5.331747 12.485017 5.339376 32 H 2.100447 2.150474 6.321501 9.521506 1.081605 33 H 3.231117 2.150031 6.100521 12.171410 3.146382 34 H 3.231081 4.974756 1.877824 8.086147 4.341698 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847954 8.886488 3.348829 7.721689 8.157819 37 H 6.807944 9.029084 4.065811 5.637416 8.021812 38 H 7.978769 10.218812 5.828280 3.489238 9.021119 39 H 6.566702 8.585537 4.881132 3.491243 7.400276 40 H 5.096655 7.144500 2.510962 5.648938 6.162071 41 H 4.079328 4.321759 4.904911 10.593075 4.390211 42 H 7.000136 5.970302 8.263760 14.812609 6.916916 43 H 6.638032 5.933161 7.425975 14.616240 6.853810 44 H 3.261435 3.969501 4.054151 10.892014 4.124919 45 H 2.523502 4.200100 2.743277 9.134700 3.759598 46 H 5.587952 6.846477 2.960311 9.582371 6.570371 47 H 6.615421 7.835774 3.473628 10.542389 7.682448 48 H 6.030456 6.810518 4.158384 11.272833 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160564 4.732112 4.781806 3.914735 4.692337 18 C 6.613924 4.330557 4.227251 3.662228 4.346127 19 C 10.268391 8.882167 8.852264 8.889934 9.229548 20 C 7.312347 5.297716 5.226338 4.916487 5.464771 21 C 8.287100 6.321791 6.462880 6.129974 6.764715 22 C 9.156655 7.397750 7.523706 7.324271 7.872981 23 C 9.157501 7.596263 7.556290 7.515290 7.904206 24 C 8.284943 6.770638 6.533825 6.570067 6.832354 25 C 7.320031 5.580425 5.284990 5.210182 5.524703 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558091 2.529177 3.631826 3.688564 28 C 4.182575 4.690998 3.804189 4.784421 4.698671 29 C 4.496918 5.048156 4.346782 5.135735 5.139437 30 C 4.208234 4.366493 3.844374 4.425790 4.667761 31 C 3.559316 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848673 3.522500 4.802870 5.820025 34 H 4.350562 2.660070 1.921380 2.476194 3.053749 35 H 4.867978 2.746271 2.170259 1.093125 2.158437 36 H 8.079458 5.685592 5.840671 4.953335 5.698093 37 H 8.528270 6.466967 6.754133 6.299307 7.053276 38 H 9.988684 8.252653 8.483768 8.258403 8.858907 39 H 8.540124 7.240186 6.881377 7.045737 7.166045 40 H 6.785475 5.114529 4.578927 4.582302 4.737132 41 H 3.852726 3.801180 2.722402 3.875236 3.838493 42 H 5.321145 6.093249 5.431090 6.189595 6.110975 43 H 4.874664 5.049288 4.694473 5.099543 5.381281 44 H 2.731130 1.090579 2.193337 2.813760 4.227907 45 H 3.310540 1.091154 2.181831 2.751612 4.186709 46 H 5.982825 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423900 7.311293 28 C 6.129575 8.516499 7.877232 11.756443 8.695976 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933891 12.644181 9.045527 31 C 4.513503 6.829048 6.574373 11.408202 7.713345 32 H 6.750059 7.912174 7.014550 8.774487 7.084392 33 H 5.677945 7.566276 7.154223 11.183164 8.003302 34 H 2.417686 4.136966 3.113553 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611521 2.942011 37 H 4.824541 2.747033 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175030 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026586 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048372 9.604958 13.828769 10.569448 43 H 6.509403 8.763866 8.638428 13.543823 9.826005 44 H 3.362196 5.082805 4.954854 9.800179 6.064194 45 H 2.556705 3.870145 3.483917 8.044568 4.413737 46 H 2.756317 4.798897 4.170233 8.520049 5.051940 47 H 2.703362 4.533274 4.421756 9.433932 5.597706 48 H 3.435156 5.727174 5.397663 10.191042 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969144 9.001213 8.951524 7.851805 6.651556 27 C 8.629594 9.523773 9.272717 8.061641 6.992790 28 C 10.015899 10.908207 10.631948 9.400221 8.358327 29 C 10.781482 11.774904 11.625485 10.447684 9.322460 30 C 10.267550 11.364197 11.378697 10.293597 9.075440 31 C 8.911681 10.034862 10.111948 9.078055 7.825076 32 H 7.842182 8.271966 7.994999 7.245956 6.760568 33 H 9.008481 9.964294 10.021272 9.128873 8.081755 34 H 5.033271 5.923288 5.770248 4.663012 3.473488 35 H 6.797720 8.063967 8.383912 7.524648 6.151379 36 H 2.939973 4.261397 5.278706 5.289915 4.290121 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177827 8.955704 8.572886 7.310709 6.345532 42 H 11.860125 12.841134 12.662308 11.464751 10.363019 43 H 11.002507 12.152022 12.249442 11.209518 9.957831 44 H 7.009861 8.164844 8.485273 7.726501 6.497976 45 H 5.332701 6.430678 6.739303 6.041324 4.860171 46 H 6.416354 7.395328 7.257590 6.091055 4.863695 47 H 6.811929 7.961164 8.093214 7.110835 5.799073 48 H 7.819024 8.911515 8.890399 7.765942 6.489648 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515602 5.422706 6.202839 6.990175 7.062992 33 H 3.023743 3.494089 3.862135 3.852091 3.419341 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291044 9.587809 10.018606 9.198272 37 H 8.272846 9.075245 10.448478 11.099858 10.460990 38 H 9.976818 10.542770 11.928130 12.766031 12.311013 39 H 8.078105 8.101659 9.384539 10.524612 10.513287 40 H 5.842164 6.070921 7.414446 8.425308 8.267182 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465717 5.684369 6.108044 5.412635 46 H 3.330244 3.685955 4.787265 5.492689 5.259209 47 H 4.009711 4.749338 5.680514 6.003723 5.435134 48 H 2.665280 3.207406 3.967525 4.284909 3.887963 31 32 33 34 35 31 C 0.000000 32 H 6.375222 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969349 4.922935 0.000000 35 H 2.821327 7.100268 4.720833 3.481761 0.000000 36 H 7.828069 8.716046 8.491606 5.176627 5.218848 37 H 9.081413 8.303417 9.184928 5.562261 6.814873 38 H 10.966979 9.020354 10.801495 6.945598 8.936783 39 H 9.376408 7.299051 9.407865 4.962564 8.061065 40 H 7.074986 6.415037 7.504533 2.705029 5.604119 41 H 3.371173 5.063777 4.074915 3.175279 4.530895 42 H 3.392059 7.749092 4.614310 6.934010 6.070668 43 H 2.137670 7.868352 3.948386 6.553170 4.571866 44 H 2.794454 5.162732 2.689588 3.640505 2.568625 45 H 4.095213 4.609904 3.795319 2.551381 3.053843 46 H 4.260975 7.304632 6.152216 2.619821 3.063714 47 H 4.434543 8.526433 6.747282 3.867972 2.518159 48 H 3.081184 7.766455 5.620245 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324929 0.000000 38 H 4.727211 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756829 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734838 9.995727 7.248841 5.381716 42 H 11.086743 12.184391 13.836709 11.499540 9.446290 43 H 9.712742 11.112637 13.068061 11.481080 9.189790 44 H 5.969002 7.012562 8.966072 8.252762 6.073889 45 H 4.769167 5.426181 7.242980 6.626393 4.572913 46 H 5.815104 6.862368 8.426550 6.310648 3.969466 47 H 5.433231 7.012668 8.901409 7.516289 5.117786 48 H 6.732364 8.112308 9.908608 8.019882 5.635970 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952279 4.506312 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524182 6.456842 6.094365 4.759447 4.398747 47 H 4.917291 6.927232 6.016206 4.914890 4.843464 48 H 3.562542 5.190034 4.588576 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593327273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049353141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000022 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000150 -0.000003118 -0.000002014 2 9 -0.000000467 -0.000001522 -0.000000888 3 9 0.000002182 0.000002873 0.000001373 4 8 0.000000623 0.000000807 0.000000300 5 7 -0.000002067 0.000000758 0.000000804 6 7 -0.000002202 0.000001384 0.000001507 7 7 -0.000002917 0.000002201 0.000002095 8 7 0.000000400 -0.000000926 -0.000000681 9 7 0.000000036 0.000001767 0.000001125 10 6 -0.000002745 0.000002346 0.000002092 11 6 -0.000002283 0.000001293 0.000001375 12 6 -0.000001525 -0.000000504 0.000000089 13 6 0.000000244 -0.000000089 -0.000000127 14 6 0.000000735 -0.000001369 -0.000000925 15 6 0.000002395 -0.000001041 -0.000001186 16 6 0.000000341 -0.000001570 -0.000001247 17 6 -0.000000436 -0.000002668 -0.000001655 18 6 0.000000012 -0.000001507 -0.000000922 19 6 0.000000097 0.000001142 0.000000823 20 6 0.000000000 -0.000000832 -0.000000430 21 6 -0.000000751 -0.000001211 -0.000000728 22 6 -0.000000723 -0.000000590 -0.000000229 23 6 -0.000000088 0.000000583 0.000000337 24 6 0.000000765 0.000000971 0.000000400 25 6 0.000000704 0.000000293 0.000000074 26 6 0.000000536 0.000000297 0.000000102 27 6 0.000001290 0.000001420 0.000000564 28 6 0.000001529 0.000001750 0.000000882 29 6 0.000001220 0.000001070 0.000000414 30 6 0.000000549 -0.000000048 -0.000000217 31 6 0.000000136 -0.000000409 -0.000000242 32 1 -0.000003065 0.000003069 0.000002654 33 1 -0.000002287 0.000000764 0.000001047 34 1 0.000000537 0.000000450 0.000000256 35 1 0.000000366 -0.000001946 -0.000001359 36 1 -0.000000712 -0.000003333 -0.000001984 37 1 -0.000001371 -0.000002073 -0.000001060 38 1 -0.000001317 -0.000000925 -0.000000308 39 1 0.000001348 0.000001817 0.000000905 40 1 0.000001314 0.000000650 0.000000109 41 1 0.000001497 0.000001982 0.000000942 42 1 0.000001447 0.000001390 0.000000590 43 1 0.000000209 -0.000000640 -0.000000473 44 1 -0.000001850 -0.000000986 -0.000000300 45 1 -0.000001739 -0.000000648 0.000000001 46 1 0.000002744 -0.000000368 -0.000000865 47 1 0.000002773 -0.000001895 -0.000001856 48 1 0.000002667 -0.000000858 -0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000001387 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 0.000000033 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= -7.50D-11 DEPred=-9.31D-12 R= 8.06D+00 Trust test= 8.06D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.29595180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882621D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 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2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-8.648852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981722 6.703363 2 9 0 -2.019126 10.795479 2.824707 3 9 0 2.458112 9.483329 0.049526 4 8 0 1.048858 8.394394 4.501523 5 7 0 1.084608 11.154928 5.098722 6 7 0 2.103597 10.869117 5.935402 7 7 0 2.711645 12.476444 4.463111 8 7 0 -0.528919 7.361615 6.475422 9 7 0 3.815435 4.270362 11.915543 10 6 0 3.051748 11.688493 5.515757 11 6 0 1.465376 12.105475 4.226609 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387788 8.320201 4.370313 15 6 0 -1.375312 7.097883 3.445199 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201535 7.295840 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742024 11.213144 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089551 6.420097 10.051925 22 6 0 0.857733 5.856860 10.892159 23 6 0 2.035655 5.320763 10.350528 24 6 0 2.253389 5.355763 8.965935 25 6 0 1.296608 5.918273 8.134723 26 6 0 0.059698 9.645614 2.766267 27 6 0 1.200299 9.326769 2.029630 28 6 0 1.345775 9.805291 0.735366 29 6 0 0.387846 10.604199 0.126933 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022041 11.722460 5.992460 33 1 0 0.810988 12.491647 3.458170 34 1 0 0.855568 7.946881 5.349864 35 1 0 -2.243422 8.954071 4.123287 36 1 0 -2.739601 7.103062 8.977558 37 1 0 -0.985843 6.854443 10.483509 38 1 0 0.697924 5.836707 11.965259 39 1 0 3.166182 4.940338 8.551264 40 1 0 1.456535 5.940799 7.062118 41 1 0 1.970600 8.710540 2.476550 42 1 0 0.536254 10.961494 -0.886372 43 1 0 -1.537082 11.549960 0.426747 44 1 0 -0.973299 11.057946 4.870497 45 1 0 -0.280343 10.077082 6.175392 46 1 0 -0.495812 6.482832 3.648751 47 1 0 -2.271329 6.491206 3.599228 48 1 0 -1.345527 7.410961 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412415 3.864390 5.493190 2.824619 0.000000 6 N 5.910259 5.165142 6.057196 3.048399 1.349096 7 N 7.602417 5.281118 5.338797 4.407888 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031489 8.923524 10.065968 10 C 7.191939 5.809733 5.924089 3.986393 2.080445 11 C 6.560654 3.977836 5.030825 3.744488 1.345030 12 C 4.052735 3.006708 5.793418 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744722 3.804172 5.649432 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299909 9.521808 4.943127 5.870294 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505389 12.141615 7.890482 9.068963 20 C 3.980243 7.582667 9.428238 4.687316 5.980279 21 C 4.700862 8.666021 10.766706 6.000066 6.952086 22 C 6.075454 9.886863 11.544487 6.878650 7.853974 23 C 6.760070 10.151441 11.118276 6.680706 7.907176 24 C 6.290420 9.249842 9.827566 5.533095 7.067651 25 C 4.973107 7.935837 8.912302 4.403714 6.056798 26 C 5.254106 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847051 3.620508 2.355493 4.945424 5.050491 30 C 6.924631 2.347068 3.613778 4.796094 4.634356 31 C 5.592081 1.355991 4.072803 3.683832 3.627741 32 H 7.984315 6.884015 6.540493 4.705182 3.122399 33 H 6.735184 3.359734 4.835478 4.234696 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226003 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211839 10.601493 6.004569 6.788782 37 H 4.427232 8.675062 11.297782 6.503508 7.195615 38 H 6.777359 10.748092 12.584943 7.897612 8.693810 39 H 7.115854 9.693480 9.665386 5.728348 7.407707 40 H 4.910987 7.321461 7.920172 3.569730 5.583940 41 H 6.562220 4.515097 2.593321 2.247236 3.692668 42 H 8.885881 4.508840 2.598926 5.990174 6.013274 43 H 7.365883 2.559652 4.513849 5.766150 5.371839 44 H 4.112573 2.312553 6.123378 3.364487 2.072793 45 H 3.470340 3.842728 6.736313 2.720304 2.045498 46 H 4.222264 4.647414 5.539230 2.601402 5.140877 47 H 3.518838 4.380668 6.627276 3.931908 5.938105 48 H 4.645733 3.477142 4.927388 3.335227 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068409 11.139878 7.617360 0.000000 10 C 1.321541 1.358161 5.697720 9.826961 0.000000 11 C 2.203606 1.321642 5.615922 11.226374 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269802 4.340614 2.936963 9.934407 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157243 10.328865 6.705205 16 C 4.703385 6.393437 1.304071 8.880263 5.960967 17 C 5.984673 7.994716 2.304952 7.760335 7.305167 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138203 10.270224 6.471681 1.163244 8.984144 20 C 5.559810 7.790014 2.454844 5.389723 6.779431 21 C 6.445885 8.704073 3.724363 4.831495 7.628931 22 C 7.158514 9.412149 4.867716 3.508887 8.229663 23 C 7.090993 9.290986 5.075290 2.592341 8.059494 24 C 6.293142 8.437388 4.238789 3.509740 7.255658 25 C 5.477143 7.648050 2.858158 4.832670 6.575328 26 C 3.964580 4.233876 4.395560 11.256471 4.548122 27 C 4.295327 4.257516 5.159175 11.407781 4.599857 28 C 5.361567 4.785054 6.514160 12.717352 5.413773 29 C 6.062367 5.263818 7.187358 13.814383 6.108313 30 C 5.833137 5.240329 6.663798 13.698328 6.068678 31 C 4.854139 4.745709 5.331746 12.485015 5.339368 32 H 2.100448 2.150474 6.321508 9.521521 1.081604 33 H 3.231117 2.150031 6.100523 12.171416 3.146382 34 H 3.231082 4.974766 1.877823 8.086145 4.341703 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847952 8.886482 3.348828 7.721686 8.157817 37 H 6.807901 9.029037 4.065805 5.637417 8.021767 38 H 7.978737 10.218777 5.828276 3.489238 9.021085 39 H 6.566752 8.585598 4.881135 3.491242 7.400338 40 H 5.096714 7.144564 2.510968 5.648938 6.162136 41 H 4.079314 4.321760 4.904913 10.593073 4.390201 42 H 7.000122 5.970291 8.263761 14.812607 6.916899 43 H 6.638024 5.933151 7.425974 14.616238 6.853800 44 H 3.261436 3.969498 4.054148 10.892013 4.124919 45 H 2.523506 4.200100 2.743277 9.134699 3.759600 46 H 5.587950 6.846485 2.960308 9.582366 6.570373 47 H 6.615420 7.835777 3.473629 10.542388 7.682449 48 H 6.030451 6.810520 4.158382 11.272828 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160557 4.732105 4.781804 3.914735 4.692340 18 C 6.613922 4.330553 4.227249 3.662228 4.346127 19 C 10.268397 8.882165 8.852262 8.889932 9.229545 20 C 7.312348 5.297712 5.226336 4.916486 5.464771 21 C 8.287076 6.321769 6.462867 6.129969 6.764718 22 C 9.156636 7.397732 7.523694 7.324267 7.872982 23 C 9.157506 7.596261 7.556288 7.515288 7.904203 24 C 8.284973 6.770653 6.533834 6.570068 6.832348 25 C 7.320062 5.580442 5.285001 5.210184 5.524696 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688569 28 C 4.182574 4.690995 3.804189 4.784423 4.698678 29 C 4.496914 5.048154 4.346782 5.135737 5.139442 30 C 4.208230 4.366492 3.844374 4.425791 4.667765 31 C 3.559314 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593404 7.550277 33 H 1.080671 2.848672 3.522507 4.802872 5.820031 34 H 4.350571 2.660070 1.921381 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079449 5.685585 5.840669 4.953335 5.698097 37 H 8.528225 6.466929 6.754110 6.299299 7.053280 38 H 9.988651 8.252626 8.483751 8.258398 8.858910 39 H 8.540174 7.240212 6.881394 7.045741 7.166036 40 H 6.785530 5.114564 4.578951 4.582307 4.737120 41 H 3.852732 3.801177 2.722401 3.875239 3.838498 42 H 5.321141 6.093246 5.431090 6.189597 6.110981 43 H 4.874659 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982833 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032365 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716516 10.204963 6.706513 27 C 4.869222 7.215421 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756441 8.695976 29 C 6.577051 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200839 7.933889 12.644179 9.045525 31 C 4.513502 6.829046 6.574371 11.408200 7.713343 32 H 6.750062 7.912175 7.014554 8.774502 7.084400 33 H 5.677943 7.566266 7.154219 11.183169 8.003301 34 H 2.417685 4.136964 3.113551 7.022924 3.710321 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942009 37 H 4.824536 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082796 4.954848 9.800178 6.064189 45 H 2.556704 3.870138 3.483912 8.044566 4.413733 46 H 2.756316 4.798899 4.170232 8.520044 5.051937 47 H 2.703364 4.533281 4.421759 9.433931 5.597709 48 H 3.435156 5.727177 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969131 9.001202 8.951523 7.851814 6.651566 27 C 8.629581 9.523762 9.272715 8.061651 6.992802 28 C 10.015886 10.908196 10.631946 9.400230 8.358338 29 C 10.781469 11.774893 11.625484 10.447693 9.322470 30 C 10.267537 11.364186 11.378696 10.293606 9.075450 31 C 8.911669 10.034851 10.111946 9.078063 7.825085 32 H 7.842162 8.271950 7.995012 7.246000 6.760611 33 H 9.008457 9.964274 10.021276 9.128900 8.081782 34 H 5.033259 5.923278 5.770246 4.663020 3.473500 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177815 8.955693 8.572885 7.310719 6.345545 42 H 11.860113 12.841123 12.662306 11.464761 10.363029 43 H 11.002495 12.152011 12.249440 11.209526 9.957840 44 H 7.009840 8.164826 8.485270 7.726514 6.497991 45 H 5.332677 6.430659 6.739301 6.041339 4.860189 46 H 6.416356 7.395329 7.257585 6.091046 4.863686 47 H 6.811939 7.961173 8.093214 7.110826 5.799064 48 H 7.819025 8.911515 8.890395 7.765936 6.489642 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422692 6.202820 6.990157 7.062978 33 H 3.023751 3.494101 3.862146 3.852097 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272824 9.075224 10.448457 11.099836 10.460968 38 H 9.976801 10.542753 11.928113 12.766013 12.310996 39 H 8.078122 8.101678 9.384557 10.524630 10.513304 40 H 5.842186 6.070946 7.414470 8.425330 8.267201 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465716 5.684366 6.108043 5.412634 46 H 3.330249 3.685963 4.787274 5.492697 5.259215 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665282 3.207410 3.967531 4.284915 3.887967 31 32 33 34 35 31 C 0.000000 32 H 6.375214 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428717 4.969354 4.922945 0.000000 35 H 2.821326 7.100269 4.720831 3.481762 0.000000 36 H 7.828067 8.716046 8.491594 5.176624 5.218849 37 H 9.081390 8.303374 9.184882 5.562241 6.814864 38 H 10.966962 9.020320 10.801461 6.945583 8.936778 39 H 9.376424 7.299120 9.407912 4.962580 8.061070 40 H 7.075005 6.415107 7.504583 2.705058 5.604125 41 H 3.371173 5.063764 4.074929 3.175280 4.530897 42 H 3.392059 7.749072 4.614314 6.934011 6.070670 43 H 2.137671 7.868339 3.948384 6.553170 4.571866 44 H 2.794453 5.162732 2.689581 3.640505 2.568623 45 H 4.095213 4.609907 3.795316 2.551381 3.053845 46 H 4.260978 7.304634 6.152227 2.619820 3.063715 47 H 4.434543 8.526435 6.747286 3.867972 2.518158 48 H 3.081186 7.766450 5.620253 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324944 0.000000 38 H 4.727217 2.463014 0.000000 39 H 6.303759 4.963535 4.307103 0.000000 40 H 4.756819 4.301845 4.962572 2.478179 0.000000 41 H 8.187374 8.734818 9.995710 7.248861 5.381743 42 H 11.086742 12.184369 13.836691 11.499558 9.446311 43 H 9.712741 11.112615 13.068044 11.481096 9.189808 44 H 5.968994 7.012524 8.966045 8.252786 6.073919 45 H 4.769160 5.426141 7.242951 6.626420 4.572949 46 H 5.815106 6.862372 8.426552 6.310636 3.969450 47 H 5.433239 7.012685 8.901422 7.516275 5.117766 48 H 6.732368 8.112310 9.908608 8.019873 5.635961 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506311 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524191 6.456851 6.094370 4.759446 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190040 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594966047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050991783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3096. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3497 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2792 2673. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000251 -0.000003097 -0.000001926 2 9 -0.000000501 -0.000001506 -0.000000864 3 9 0.000002194 0.000002853 0.000001386 4 8 0.000000680 0.000000785 0.000000415 5 7 -0.000002119 0.000000668 0.000000975 6 7 -0.000002259 0.000001419 0.000001476 7 7 -0.000002855 0.000002170 0.000002131 8 7 0.000000492 -0.000000942 -0.000000763 9 7 0.000000084 0.000001716 0.000001169 10 6 -0.000002743 0.000002383 0.000002072 11 6 -0.000002340 0.000001246 0.000001231 12 6 -0.000001406 -0.000000255 0.000000095 13 6 0.000000076 -0.000000173 -0.000000074 14 6 0.000000827 -0.000001191 -0.000001048 15 6 0.000002312 -0.000001121 -0.000001265 16 6 0.000000336 -0.000001699 -0.000001119 17 6 -0.000000391 -0.000002672 -0.000001659 18 6 -0.000000076 -0.000001481 -0.000000952 19 6 -0.000000221 0.000001368 0.000000563 20 6 -0.000000019 -0.000000781 -0.000000603 21 6 -0.000000745 -0.000001292 -0.000000504 22 6 -0.000000660 -0.000000648 -0.000000252 23 6 0.000000157 0.000000442 0.000000385 24 6 0.000000754 0.000000970 0.000000658 25 6 0.000000827 0.000000305 0.000000024 26 6 0.000000551 0.000000272 0.000000046 27 6 0.000001207 0.000001380 0.000000671 28 6 0.000001560 0.000001799 0.000000726 29 6 0.000001175 0.000001057 0.000000459 30 6 0.000000497 -0.000000057 -0.000000114 31 6 0.000000239 -0.000000413 -0.000000407 32 1 -0.000003053 0.000003048 0.000002691 33 1 -0.000002295 0.000000797 0.000001016 34 1 0.000000567 0.000000487 0.000000130 35 1 0.000000391 -0.000001964 -0.000001359 36 1 -0.000000774 -0.000003297 -0.000002000 37 1 -0.000001395 -0.000002113 -0.000001059 38 1 -0.000001353 -0.000000941 -0.000000347 39 1 0.000001324 0.000001877 0.000000886 40 1 0.000001328 0.000000671 0.000000129 41 1 0.000001518 0.000001968 0.000000964 42 1 0.000001461 0.000001385 0.000000578 43 1 0.000000224 -0.000000647 -0.000000456 44 1 -0.000001846 -0.000001018 -0.000000209 45 1 -0.000001730 -0.000000680 -0.000000063 46 1 0.000002785 -0.000000364 -0.000000846 47 1 0.000002798 -0.000001865 -0.000001837 48 1 0.000002668 -0.000000850 -0.000001147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000039 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= 1.36D-12 DEPred=-8.65D-12 R=-1.58D-01 Trust test=-1.58D-01 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.84799568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882628D-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 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91428 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 -0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 -0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 -0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 -0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D12 -3.05313 0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09610 D14 -1.55950 -0.00000 0.00000 -0.00001 -0.00001 -1.55951 D15 2.58407 -0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53484 -0.00000 0.00000 -0.00001 -0.00001 0.53484 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66616 D19 -2.71537 -0.00000 0.00000 -0.00001 -0.00001 -2.71539 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00868 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 -0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 -3.13816 -0.00000 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0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-9.997299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981723 6.703365 2 9 0 -2.019124 10.795488 2.824709 3 9 0 2.458100 9.483311 0.049517 4 8 0 1.048858 8.394397 4.501523 5 7 0 1.084614 11.154928 5.098720 6 7 0 2.103599 10.869119 5.935406 7 7 0 2.711661 12.476432 4.463104 8 7 0 -0.528919 7.361621 6.475425 9 7 0 3.815436 4.270365 11.915545 10 6 0 3.051756 11.688488 5.515758 11 6 0 1.465391 12.105466 4.226600 12 6 0 -0.144988 10.402899 5.142849 13 6 0 -0.085087 9.167216 4.201970 14 6 0 -1.387789 8.320207 4.370316 15 6 0 -1.375318 7.097890 3.445202 16 6 0 -1.519083 7.872607 5.797879 17 6 0 -2.201537 7.295838 8.059982 18 6 0 -0.887852 7.036260 7.763465 19 6 0 3.017121 4.742028 11.213145 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089569 6.420062 10.051924 22 6 0 0.857716 5.856826 10.892157 23 6 0 2.035656 5.320765 10.350530 24 6 0 2.253407 5.355801 8.965941 25 6 0 1.296625 5.918310 8.134728 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200293 9.326763 2.029626 28 6 0 1.345767 9.805280 0.735360 29 6 0 0.387839 10.604191 0.126929 30 6 0 -0.755480 10.928777 0.851344 31 6 0 -0.898598 10.448957 2.144233 32 1 0 4.022047 11.722454 5.992465 33 1 0 0.811008 12.491635 3.458157 34 1 0 0.855568 7.946885 5.349865 35 1 0 -2.243422 8.954080 4.123291 36 1 0 -2.739605 7.103058 8.977557 37 1 0 -0.985876 6.854379 10.483507 38 1 0 0.697892 5.836645 11.965254 39 1 0 3.166214 4.940404 8.551272 40 1 0 1.456566 5.940861 7.062126 41 1 0 1.970593 8.710531 2.476545 42 1 0 0.536245 10.961482 -0.886379 43 1 0 -1.537083 11.549961 0.426746 44 1 0 -0.973294 11.057953 4.870498 45 1 0 -0.280338 10.077088 6.175392 46 1 0 -0.495817 6.482838 3.648751 47 1 0 -2.271334 6.491214 3.599234 48 1 0 -1.345536 7.410967 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890321 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412422 3.864390 5.493197 2.824616 0.000000 6 N 5.910263 5.165143 6.057212 3.048402 1.349096 7 N 7.602425 5.281120 5.338802 4.407879 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346031 9 N 9.345299 12.619929 13.031492 8.923526 10.065967 10 C 7.191944 5.809734 5.924105 3.986391 2.080445 11 C 6.560663 3.977837 5.030824 3.744479 1.345030 12 C 4.052743 3.006707 5.793422 2.422942 1.442018 13 C 4.016829 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441304 3.831318 15 C 3.744718 3.804173 5.649425 2.945059 5.024435 16 C 1.735699 4.199168 7.173285 2.923547 4.247552 17 C 1.715163 6.299913 9.521807 4.943130 5.870302 18 C 2.541923 6.308953 8.757194 4.029348 5.287241 19 C 8.184716 11.505390 12.141617 7.890484 9.068962 20 C 3.980243 7.582669 9.428239 4.687318 5.980282 21 C 4.700862 8.666035 10.766719 6.000080 6.952114 22 C 6.075454 9.886875 11.544499 6.878663 7.853998 23 C 6.760071 10.151443 11.118278 6.680708 7.907177 24 C 6.290423 9.249834 9.827555 5.533085 7.067627 25 C 4.973110 7.935828 8.912289 4.403700 6.056771 26 C 5.254107 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351045 2.646226 3.574200 28 C 7.602111 4.082693 1.345856 4.032708 4.574786 29 C 7.847051 3.620509 2.355493 4.945423 5.050497 30 C 6.924632 2.347068 3.613778 4.796094 4.634360 31 C 5.592083 1.355991 4.072803 3.683832 3.627743 32 H 7.984318 6.884017 6.540513 4.705181 3.122399 33 H 6.735195 3.359734 4.835468 4.234684 2.133798 34 H 4.082475 4.770199 5.746511 0.978423 3.226000 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211842 10.601492 6.004572 6.788791 37 H 4.427231 8.675086 11.297804 6.503532 7.195664 38 H 6.777358 10.748110 12.584963 7.897630 8.693847 39 H 7.115857 9.693465 9.665364 5.728327 7.407664 40 H 4.910991 7.321442 7.920145 3.569699 5.583888 41 H 6.562219 4.515097 2.593322 2.247236 3.692673 42 H 8.885881 4.508840 2.598926 5.990174 6.013280 43 H 7.365885 2.559652 4.513849 5.766150 5.371842 44 H 4.112582 2.312553 6.123382 3.364487 2.072794 45 H 3.470348 3.842727 6.736316 2.720303 2.045497 46 H 4.222261 4.647414 5.539219 2.601403 5.140876 47 H 3.518830 4.380671 6.627268 3.931909 5.938104 48 H 4.645728 3.477142 4.927381 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380602 0.000000 9 N 9.068406 11.139871 7.617361 0.000000 10 C 1.321541 1.358160 5.697717 9.826954 0.000000 11 C 2.203607 1.321642 5.615919 11.226370 2.086229 12 C 2.429331 3.594723 3.342534 9.958028 3.465684 13 C 3.269805 4.340610 2.936964 9.934408 4.233514 14 C 4.597418 5.838518 2.467393 10.020242 5.689192 15 C 5.703170 6.831415 3.157245 10.328868 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984677 7.994723 2.304951 7.760336 7.305172 18 C 5.194361 7.310563 1.376132 6.856446 6.497378 19 C 8.138200 10.270217 6.471682 1.163244 8.984138 20 C 5.559811 7.790014 2.454844 5.389724 6.779430 21 C 6.445914 8.704103 3.724366 4.831495 7.628960 22 C 7.158539 9.412173 4.867719 3.508887 8.229688 23 C 7.090992 9.290981 5.075291 2.592341 8.059490 24 C 6.293112 8.437352 4.238788 3.509740 7.255622 25 C 5.477110 7.648014 2.858155 4.832670 6.575291 26 C 3.964587 4.233876 4.395560 11.256473 4.548127 27 C 4.295339 4.257518 5.159175 11.407783 4.599867 28 C 5.361581 4.785059 6.514159 12.717354 5.413786 29 C 6.062379 5.263825 7.187358 13.814385 6.108325 30 C 5.833145 5.240335 6.663799 13.698330 6.068687 31 C 4.854144 4.745712 5.331747 12.485017 5.339374 32 H 2.100447 2.150474 6.321504 9.521512 1.081604 33 H 3.231117 2.150031 6.100521 12.171413 3.146382 34 H 3.231082 4.974758 1.877824 8.086147 4.341699 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847958 8.886491 3.348829 7.721689 8.157823 37 H 6.807952 9.029092 4.065812 5.637415 8.021821 38 H 7.978776 10.218820 5.828280 3.489238 9.021128 39 H 6.566701 8.585537 4.881131 3.491243 7.400276 40 H 5.096653 7.144498 2.510962 5.648938 6.162069 41 H 4.079327 4.321759 4.904911 10.593075 4.390211 42 H 7.000134 5.970299 8.263760 14.812609 6.916913 43 H 6.638031 5.933158 7.425975 14.616240 6.853807 44 H 3.261435 3.969501 4.054150 10.892014 4.124919 45 H 2.523502 4.200100 2.743277 9.134700 3.759598 46 H 5.587953 6.846477 2.960311 9.582370 6.570371 47 H 6.615421 7.835773 3.473628 10.542389 7.682448 48 H 6.030456 6.810518 4.158384 11.272833 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160566 4.732113 4.781807 3.914735 4.692336 18 C 6.613926 4.330558 4.227251 3.662228 4.346127 19 C 10.268394 8.882167 8.852264 8.889933 9.229547 20 C 7.312350 5.297717 5.226338 4.916487 5.464771 21 C 8.287105 6.321793 6.462881 6.129974 6.764715 22 C 9.156660 7.397752 7.523707 7.324271 7.872980 23 C 9.157504 7.596264 7.556290 7.515290 7.904205 24 C 8.284944 6.770637 6.533824 6.570067 6.832354 25 C 7.320031 5.580424 5.284989 5.210181 5.524703 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558091 2.529177 3.631826 3.688564 28 C 4.182574 4.690998 3.804189 4.784421 4.698671 29 C 4.496916 5.048156 4.346782 5.135735 5.139437 30 C 4.208232 4.366493 3.844374 4.425790 4.667761 31 C 3.559314 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157874 6.593404 7.550278 33 H 1.080671 2.848673 3.522500 4.802869 5.820024 34 H 4.350564 2.660070 1.921380 2.476194 3.053749 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079460 5.685593 5.840672 4.953335 5.698093 37 H 8.528277 6.466971 6.754135 6.299308 7.053275 38 H 9.988691 8.252656 8.483770 8.258404 8.858907 39 H 8.540123 7.240183 6.881375 7.045737 7.166045 40 H 6.785473 5.114526 4.578925 4.582301 4.737132 41 H 3.852727 3.801180 2.722402 3.875236 3.838493 42 H 5.321143 6.093249 5.431090 6.189595 6.110975 43 H 4.874662 5.049288 4.694473 5.099543 5.381281 44 H 2.731130 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982825 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717022 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942776 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717579 1.402858 26 C 3.850555 6.217560 5.716518 10.204964 6.706515 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129575 8.516499 7.877232 11.756442 8.695977 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200841 7.933891 12.644181 9.045527 31 C 4.513503 6.829048 6.574374 11.408202 7.713345 32 H 6.750061 7.912178 7.014554 8.774493 7.084397 33 H 5.677944 7.566276 7.154224 11.183166 8.003303 34 H 2.417686 4.136967 3.113554 7.022925 3.710323 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824542 2.747033 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175030 5.882363 4.631274 2.673416 3.409659 40 H 3.766225 4.026586 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048372 9.604958 13.828769 10.569448 43 H 6.509403 8.763866 8.638428 13.543823 9.826005 44 H 3.362195 5.082805 4.954854 9.800179 6.064194 45 H 2.556705 3.870147 3.483918 8.044567 4.413738 46 H 2.756317 4.798897 4.170233 8.520048 5.051939 47 H 2.703362 4.533273 4.421755 9.433931 5.597706 48 H 3.435156 5.727174 5.397663 10.191042 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969145 9.001214 8.951524 7.851804 6.651555 27 C 8.629595 9.523774 9.272717 8.061640 6.992790 28 C 10.015900 10.908208 10.631948 9.400220 8.358326 29 C 10.781483 11.774905 11.625485 10.447683 9.322459 30 C 10.267551 11.364198 11.378698 10.293597 9.075439 31 C 8.911683 10.034863 10.111948 9.078054 7.825075 32 H 7.842191 8.271975 7.995005 7.245959 6.760570 33 H 9.008485 9.964298 10.021275 9.128873 8.081755 34 H 5.033272 5.923289 5.770248 4.663011 3.473487 35 H 6.797721 8.063968 8.383912 7.524648 6.151379 36 H 2.939973 4.261397 5.278706 5.289916 4.290121 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177828 8.955705 8.572886 7.310708 6.345531 42 H 11.860126 12.841136 12.662308 11.464750 10.363018 43 H 11.002509 12.152023 12.249442 11.209517 9.957831 44 H 7.009863 8.164845 8.485273 7.726499 6.497974 45 H 5.332703 6.430680 6.739303 6.041322 4.860169 46 H 6.416354 7.395328 7.257590 6.091055 4.863696 47 H 6.811928 7.961163 8.093213 7.110835 5.799074 48 H 7.819024 8.911515 8.890399 7.765942 6.489648 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515600 5.422704 6.202837 6.990171 7.062989 33 H 3.023742 3.494089 3.862136 3.852090 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271920 8.291044 9.587809 10.018606 9.198272 37 H 8.272848 9.075247 10.448480 11.099860 10.460992 38 H 9.976819 10.542772 11.928132 12.766032 12.311015 39 H 8.078103 8.101657 9.384537 10.524610 10.513286 40 H 5.842162 6.070919 7.414444 8.425306 8.267180 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973922 4.903733 4.955808 4.027123 45 H 3.453105 4.465717 5.684369 6.108044 5.412635 46 H 3.330244 3.685955 4.787264 5.492689 5.259209 47 H 4.009711 4.749338 5.680514 6.003723 5.435134 48 H 2.665280 3.207406 3.967525 4.284909 3.887963 31 32 33 34 35 31 C 0.000000 32 H 6.375220 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969351 4.922936 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828069 8.716051 8.491607 5.176627 5.218848 37 H 9.081415 8.303427 9.184933 5.562262 6.814874 38 H 10.966981 9.020364 10.801500 6.945600 8.936784 39 H 9.376406 7.299051 9.407864 4.962562 8.061065 40 H 7.074984 6.415036 7.504531 2.705027 5.604119 41 H 3.371173 5.063776 4.074917 3.175279 4.530895 42 H 3.392059 7.749089 4.614309 6.934010 6.070668 43 H 2.137670 7.868349 3.948383 6.553170 4.571866 44 H 2.794455 5.162732 2.689588 3.640505 2.568624 45 H 4.095214 4.609904 3.795319 2.551380 3.053844 46 H 4.260975 7.304633 6.152216 2.619821 3.063714 47 H 4.434543 8.526434 6.747281 3.867972 2.518159 48 H 3.081184 7.766455 5.620244 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324928 0.000000 38 H 4.727211 2.463013 0.000000 39 H 6.303768 4.963535 4.307103 0.000000 40 H 4.756830 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734840 9.995728 7.248839 5.381714 42 H 11.086743 12.184393 13.836711 11.499538 9.446288 43 H 9.712743 11.112639 13.068063 11.481079 9.189788 44 H 5.969002 7.012565 8.966075 8.252759 6.073885 45 H 4.769169 5.426185 7.242982 6.626390 4.572910 46 H 5.815104 6.862367 8.426549 6.310649 3.969467 47 H 5.433230 7.012667 8.901408 7.516290 5.117787 48 H 6.732364 8.112308 9.908607 8.019882 5.635971 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506313 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524182 6.456842 6.094365 4.759446 4.398747 47 H 4.917291 6.927231 6.016206 4.914889 4.843464 48 H 3.562541 5.190033 4.588576 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592872254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048898119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2753. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2772 367. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000179 -0.000003110 -0.000002014 2 9 -0.000000455 -0.000001527 -0.000000893 3 9 0.000002195 0.000002871 0.000001363 4 8 0.000000614 0.000000807 0.000000316 5 7 -0.000002052 0.000000736 0.000000830 6 7 -0.000002257 0.000001423 0.000001447 7 7 -0.000002848 0.000002240 0.000002080 8 7 0.000000405 -0.000000929 -0.000000667 9 7 0.000000014 0.000001782 0.000001104 10 6 -0.000002745 0.000002312 0.000002126 11 6 -0.000002359 0.000001238 0.000001411 12 6 -0.000001492 -0.000000477 0.000000089 13 6 0.000000243 -0.000000064 -0.000000142 14 6 0.000000738 -0.000001361 -0.000000937 15 6 0.000002393 -0.000001046 -0.000001190 16 6 0.000000358 -0.000001597 -0.000001204 17 6 -0.000000430 -0.000002669 -0.000001666 18 6 0.000000038 -0.000001507 -0.000000958 19 6 0.000000220 0.000001069 0.000000933 20 6 -0.000000000 -0.000000828 -0.000000434 21 6 -0.000000787 -0.000001194 -0.000000757 22 6 -0.000000798 -0.000000552 -0.000000203 23 6 -0.000000093 0.000000586 0.000000328 24 6 0.000000764 0.000000978 0.000000310 25 6 0.000000678 0.000000311 0.000000042 26 6 0.000000527 0.000000299 0.000000080 27 6 0.000001257 0.000001425 0.000000594 28 6 0.000001540 0.000001741 0.000000892 29 6 0.000001210 0.000001078 0.000000405 30 6 0.000000535 -0.000000049 -0.000000197 31 6 0.000000163 -0.000000434 -0.000000225 32 1 -0.000003043 0.000003073 0.000002662 33 1 -0.000002297 0.000000777 0.000001033 34 1 0.000000543 0.000000450 0.000000249 35 1 0.000000366 -0.000001947 -0.000001360 36 1 -0.000000715 -0.000003331 -0.000001977 37 1 -0.000001361 -0.000002077 -0.000001064 38 1 -0.000001316 -0.000000925 -0.000000282 39 1 0.000001365 0.000001807 0.000000900 40 1 0.000001310 0.000000646 0.000000131 41 1 0.000001494 0.000001985 0.000000939 42 1 0.000001449 0.000001393 0.000000581 43 1 0.000000207 -0.000000638 -0.000000476 44 1 -0.000001844 -0.000000994 -0.000000295 45 1 -0.000001735 -0.000000644 -0.000000023 46 1 0.000002742 -0.000000367 -0.000000865 47 1 0.000002772 -0.000001899 -0.000001857 48 1 0.000002666 -0.000000860 -0.000001157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003331 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000037 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= 2.46D-11 DEPred=-1.00D-11 R=-2.46D+00 Trust test=-2.46D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.68312412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 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=-9.821473D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981721 6.703363 2 9 0 -2.019126 10.795479 2.824707 3 9 0 2.458111 9.483329 0.049526 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084608 11.154927 5.098722 6 7 0 2.103597 10.869116 5.935402 7 7 0 2.711646 12.476444 4.463111 8 7 0 -0.528919 7.361615 6.475422 9 7 0 3.815435 4.270363 11.915544 10 6 0 3.051748 11.688493 5.515756 11 6 0 1.465376 12.105475 4.226609 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387788 8.320201 4.370313 15 6 0 -1.375313 7.097883 3.445199 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201536 7.295839 8.059982 18 6 0 -0.887851 7.036259 7.763463 19 6 0 3.017120 4.742025 11.213144 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089552 6.420097 10.051925 22 6 0 0.857733 5.856860 10.892159 23 6 0 2.035655 5.320764 10.350528 24 6 0 2.253389 5.355764 8.965935 25 6 0 1.296608 5.918274 8.134723 26 6 0 0.059698 9.645614 2.766267 27 6 0 1.200299 9.326769 2.029630 28 6 0 1.345775 9.805291 0.735366 29 6 0 0.387845 10.604200 0.126933 30 6 0 -0.755477 10.928779 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022042 11.722460 5.992460 33 1 0 0.810988 12.491647 3.458171 34 1 0 0.855568 7.946881 5.349864 35 1 0 -2.243422 8.954071 4.123287 36 1 0 -2.739601 7.103061 8.977558 37 1 0 -0.985844 6.854442 10.483509 38 1 0 0.697923 5.836707 11.965259 39 1 0 3.166183 4.940339 8.551264 40 1 0 1.456535 5.940800 7.062118 41 1 0 1.970600 8.710540 2.476550 42 1 0 0.536254 10.961495 -0.886372 43 1 0 -1.537082 11.549961 0.426747 44 1 0 -0.973299 11.057946 4.870497 45 1 0 -0.280342 10.077082 6.175392 46 1 0 -0.495813 6.482832 3.648751 47 1 0 -2.271330 6.491207 3.599228 48 1 0 -1.345528 7.410961 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412415 3.864390 5.493190 2.824619 0.000000 6 N 5.910259 5.165142 6.057196 3.048399 1.349096 7 N 7.602418 5.281118 5.338797 4.407888 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031489 8.923524 10.065968 10 C 7.191940 5.809732 5.924089 3.986393 2.080445 11 C 6.560654 3.977836 5.030825 3.744488 1.345030 12 C 4.052736 3.006708 5.793418 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744721 3.804172 5.649432 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299909 9.521808 4.943127 5.870295 18 C 2.541923 6.308949 8.757194 4.029346 5.287237 19 C 8.184715 11.505388 12.141615 7.890482 9.068962 20 C 3.980243 7.582667 9.428238 4.687316 5.980279 21 C 4.700862 8.666021 10.766706 6.000066 6.952086 22 C 6.075454 9.886863 11.544487 6.878650 7.853974 23 C 6.760070 10.151441 11.118276 6.680706 7.907176 24 C 6.290420 9.249842 9.827566 5.533095 7.067651 25 C 4.973107 7.935836 8.912302 4.403713 6.056797 26 C 5.254106 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847051 3.620509 2.355493 4.945424 5.050491 30 C 6.924631 2.347068 3.613778 4.796094 4.634356 31 C 5.592081 1.355991 4.072803 3.683832 3.627741 32 H 7.984316 6.884015 6.540493 4.705182 3.122399 33 H 6.735185 3.359734 4.835479 4.234696 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226003 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211839 10.601493 6.004569 6.788783 37 H 4.427232 8.675062 11.297782 6.503508 7.195615 38 H 6.777359 10.748092 12.584944 7.897612 8.693810 39 H 7.115854 9.693480 9.665385 5.728347 7.407706 40 H 4.910987 7.321461 7.920171 3.569730 5.583939 41 H 6.562220 4.515097 2.593321 2.247236 3.692668 42 H 8.885881 4.508840 2.598926 5.990174 6.013273 43 H 7.365883 2.559652 4.513849 5.766150 5.371839 44 H 4.112574 2.312553 6.123378 3.364487 2.072793 45 H 3.470341 3.842728 6.736313 2.720304 2.045498 46 H 4.222263 4.647414 5.539230 2.601402 5.140877 47 H 3.518838 4.380668 6.627276 3.931908 5.938105 48 H 4.645732 3.477142 4.927388 3.335227 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068408 11.139878 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826960 0.000000 11 C 2.203607 1.321642 5.615922 11.226374 2.086229 12 C 2.429332 3.594723 3.342532 9.958026 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157243 10.328866 6.705205 16 C 4.703385 6.393437 1.304071 8.880263 5.960967 17 C 5.984673 7.994717 2.304952 7.760335 7.305168 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138202 10.270224 6.471681 1.163244 8.984144 20 C 5.559810 7.790014 2.454844 5.389723 6.779431 21 C 6.445885 8.704073 3.724363 4.831495 7.628931 22 C 7.158514 9.412149 4.867716 3.508887 8.229663 23 C 7.090993 9.290986 5.075290 2.592341 8.059494 24 C 6.293141 8.437388 4.238789 3.509740 7.255658 25 C 5.477142 7.648050 2.858158 4.832670 6.575327 26 C 3.964580 4.233876 4.395560 11.256471 4.548122 27 C 4.295327 4.257516 5.159175 11.407781 4.599857 28 C 5.361566 4.785054 6.514160 12.717351 5.413772 29 C 6.062366 5.263818 7.187358 13.814383 6.108313 30 C 5.833137 5.240329 6.663798 13.698328 6.068678 31 C 4.854139 4.745709 5.331746 12.485015 5.339368 32 H 2.100448 2.150474 6.321508 9.521521 1.081604 33 H 3.231117 2.150031 6.100523 12.171416 3.146382 34 H 3.231082 4.974766 1.877823 8.086145 4.341703 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847953 8.886483 3.348828 7.721686 8.157818 37 H 6.807902 9.029038 4.065805 5.637416 8.021768 38 H 7.978737 10.218778 5.828276 3.489238 9.021085 39 H 6.566751 8.585597 4.881135 3.491242 7.400336 40 H 5.096712 7.144563 2.510968 5.648938 6.162135 41 H 4.079313 4.321760 4.904913 10.593073 4.390201 42 H 7.000121 5.970290 8.263761 14.812607 6.916899 43 H 6.638024 5.933151 7.425974 14.616238 6.853799 44 H 3.261436 3.969498 4.054148 10.892012 4.124919 45 H 2.523506 4.200100 2.743277 9.134698 3.759600 46 H 5.587951 6.846485 2.960308 9.582366 6.570373 47 H 6.615420 7.835777 3.473629 10.542389 7.682449 48 H 6.030450 6.810520 4.158382 11.272829 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160557 4.732105 4.781804 3.914735 4.692339 18 C 6.613922 4.330553 4.227249 3.662228 4.346128 19 C 10.268397 8.882165 8.852262 8.889932 9.229545 20 C 7.312348 5.297712 5.226336 4.916486 5.464771 21 C 8.287076 6.321769 6.462867 6.129969 6.764718 22 C 9.156635 7.397731 7.523694 7.324267 7.872982 23 C 9.157506 7.596261 7.556288 7.515288 7.904203 24 C 8.284973 6.770652 6.533833 6.570068 6.832348 25 C 7.320061 5.580442 5.285001 5.210184 5.524697 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784423 4.698678 29 C 4.496914 5.048154 4.346782 5.135737 5.139442 30 C 4.208230 4.366492 3.844374 4.425791 4.667765 31 C 3.559314 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593404 7.550277 33 H 1.080671 2.848672 3.522507 4.802873 5.820032 34 H 4.350572 2.660070 1.921381 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079449 5.685586 5.840669 4.953335 5.698097 37 H 8.528225 6.466930 6.754110 6.299299 7.053280 38 H 9.988651 8.252626 8.483751 8.258398 8.858910 39 H 8.540173 7.240212 6.881393 7.045741 7.166037 40 H 6.785529 5.114563 4.578950 4.582307 4.737120 41 H 3.852732 3.801177 2.722401 3.875239 3.838499 42 H 5.321141 6.093246 5.431090 6.189597 6.110981 43 H 4.874659 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982833 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032365 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716516 10.204962 6.706513 27 C 4.869222 7.215421 6.517949 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756441 8.695976 29 C 6.577051 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200839 7.933889 12.644179 9.045525 31 C 4.513502 6.829046 6.574371 11.408200 7.713343 32 H 6.750062 7.912176 7.014554 8.774502 7.084400 33 H 5.677943 7.566266 7.154220 11.183169 8.003301 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082797 4.954848 9.800177 6.064189 45 H 2.556704 3.870138 3.483912 8.044565 4.413733 46 H 2.756316 4.798899 4.170232 8.520044 5.051938 47 H 2.703364 4.533280 4.421759 9.433931 5.597709 48 H 3.435156 5.727177 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969131 9.001202 8.951522 7.851814 6.651566 27 C 8.629582 9.523762 9.272715 8.061651 6.992802 28 C 10.015887 10.908196 10.631946 9.400230 8.358338 29 C 10.781469 11.774893 11.625483 10.447693 9.322470 30 C 10.267537 11.364186 11.378695 10.293606 9.075450 31 C 8.911669 10.034851 10.111946 9.078063 7.825085 32 H 7.842162 8.271950 7.995011 7.245999 6.760610 33 H 9.008457 9.964274 10.021276 9.128900 8.081782 34 H 5.033259 5.923278 5.770246 4.663020 3.473500 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177815 8.955693 8.572885 7.310719 6.345545 42 H 11.860113 12.841123 12.662306 11.464761 10.363029 43 H 11.002495 12.152011 12.249440 11.209526 9.957840 44 H 7.009840 8.164826 8.485270 7.726513 6.497990 45 H 5.332677 6.430659 6.739300 6.041338 4.860189 46 H 6.416356 7.395329 7.257586 6.091046 4.863686 47 H 6.811939 7.961173 8.093214 7.110827 5.799065 48 H 7.819025 8.911515 8.890396 7.765936 6.489642 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422691 6.202820 6.990156 7.062978 33 H 3.023752 3.494101 3.862146 3.852097 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272824 9.075224 10.448457 11.099836 10.460968 38 H 9.976801 10.542753 11.928113 12.766013 12.310996 39 H 8.078122 8.101678 9.384557 10.524629 10.513304 40 H 5.842186 6.070946 7.414469 8.425330 8.267201 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465715 5.684366 6.108043 5.412634 46 H 3.330249 3.685963 4.787274 5.492697 5.259215 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665282 3.207410 3.967531 4.284915 3.887967 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428717 4.969354 4.922945 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828067 8.716047 8.491595 5.176624 5.218849 37 H 9.081390 8.303375 9.184882 5.562241 6.814864 38 H 10.966962 9.020320 10.801461 6.945583 8.936778 39 H 9.376424 7.299119 9.407911 4.962579 8.061070 40 H 7.075005 6.415105 7.504583 2.705057 5.604125 41 H 3.371173 5.063763 4.074930 3.175281 4.530897 42 H 3.392059 7.749072 4.614315 6.934011 6.070670 43 H 2.137671 7.868339 3.948384 6.553170 4.571866 44 H 2.794453 5.162732 2.689581 3.640505 2.568623 45 H 4.095213 4.609907 3.795316 2.551381 3.053845 46 H 4.260978 7.304634 6.152228 2.619820 3.063715 47 H 4.434543 8.526435 6.747286 3.867972 2.518158 48 H 3.081186 7.766450 5.620253 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324944 0.000000 38 H 4.727217 2.463014 0.000000 39 H 6.303759 4.963535 4.307103 0.000000 40 H 4.756819 4.301845 4.962572 2.478179 0.000000 41 H 8.187374 8.734818 9.995710 7.248861 5.381743 42 H 11.086743 12.184370 13.836691 11.499558 9.446311 43 H 9.712741 11.112615 13.068044 11.481096 9.189808 44 H 5.968994 7.012525 8.966045 8.252785 6.073918 45 H 4.769160 5.426141 7.242951 6.626419 4.572948 46 H 5.815106 6.862372 8.426553 6.310637 3.969451 47 H 5.433239 7.012685 8.901422 7.516276 5.117767 48 H 6.732368 8.112310 9.908608 8.019874 5.635961 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506311 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524191 6.456851 6.094370 4.759446 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190040 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595022452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051048193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000332 -0.000003084 -0.000001895 2 9 -0.000000499 -0.000001505 -0.000000873 3 9 0.000002220 0.000002846 0.000001371 4 8 0.000000661 0.000000783 0.000000435 5 7 -0.000001993 0.000000616 0.000001108 6 7 -0.000002393 0.000001477 0.000001317 7 7 -0.000002718 0.000002284 0.000002088 8 7 0.000000444 -0.000000952 -0.000000705 9 7 0.000000012 0.000001758 0.000001105 10 6 -0.000002774 0.000002293 0.000002164 11 6 -0.000002511 0.000001121 0.000001252 12 6 -0.000001343 -0.000000180 0.000000109 13 6 0.000000078 -0.000000164 -0.000000088 14 6 0.000000836 -0.000001171 -0.000001109 15 6 0.000002314 -0.000001117 -0.000001271 16 6 0.000000466 -0.000001755 -0.000001057 17 6 -0.000000387 -0.000002685 -0.000001617 18 6 -0.000000050 -0.000001435 -0.000001107 19 6 0.000000027 0.000001223 0.000000784 20 6 -0.000000027 -0.000000789 -0.000000600 21 6 -0.000000767 -0.000001277 -0.000000524 22 6 -0.000000759 -0.000000604 -0.000000208 23 6 0.000000076 0.000000490 0.000000293 24 6 0.000000757 0.000000983 0.000000546 25 6 0.000000797 0.000000323 0.000000002 26 6 0.000000525 0.000000278 0.000000044 27 6 0.000001182 0.000001375 0.000000709 28 6 0.000001555 0.000001803 0.000000717 29 6 0.000001150 0.000001074 0.000000455 30 6 0.000000482 -0.000000065 -0.000000075 31 6 0.000000278 -0.000000428 -0.000000435 32 1 -0.000003030 0.000003063 0.000002687 33 1 -0.000002292 0.000000823 0.000000991 34 1 0.000000570 0.000000492 0.000000108 35 1 0.000000381 -0.000001964 -0.000001358 36 1 -0.000000778 -0.000003295 -0.000002008 37 1 -0.000001384 -0.000002117 -0.000001054 38 1 -0.000001339 -0.000000947 -0.000000315 39 1 0.000001348 0.000001860 0.000000894 40 1 0.000001330 0.000000665 0.000000151 41 1 0.000001527 0.000001964 0.000000962 42 1 0.000001466 0.000001385 0.000000574 43 1 0.000000230 -0.000000650 -0.000000459 44 1 -0.000001845 -0.000001032 -0.000000199 45 1 -0.000001737 -0.000000680 -0.000000086 46 1 0.000002786 -0.000000363 -0.000000843 47 1 0.000002792 -0.000001867 -0.000001834 48 1 0.000002668 -0.000000852 -0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000037 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= -8.19D-12 DEPred=-9.82D-12 R= 8.33D-01 Trust test= 8.33D-01 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.51141370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-8.863940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981722 6.703364 2 9 0 -2.019124 10.795487 2.824709 3 9 0 2.458100 9.483312 0.049518 4 8 0 1.048857 8.394396 4.501522 5 7 0 1.084614 11.154927 5.098721 6 7 0 2.103598 10.869117 5.935408 7 7 0 2.711662 12.476430 4.463107 8 7 0 -0.528919 7.361621 6.475424 9 7 0 3.815437 4.270368 11.915545 10 6 0 3.051756 11.688485 5.515761 11 6 0 1.465392 12.105465 4.226602 12 6 0 -0.144988 10.402899 5.142849 13 6 0 -0.085088 9.167216 4.201969 14 6 0 -1.387790 8.320207 4.370316 15 6 0 -1.375318 7.097889 3.445201 16 6 0 -1.519084 7.872606 5.797878 17 6 0 -2.201537 7.295837 8.059982 18 6 0 -0.887852 7.036260 7.763465 19 6 0 3.017122 4.742030 11.213145 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089568 6.420065 10.051923 22 6 0 0.857717 5.856829 10.892157 23 6 0 2.035656 5.320767 10.350530 24 6 0 2.253406 5.355800 8.965940 25 6 0 1.296624 5.918308 8.134728 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200293 9.326763 2.029626 28 6 0 1.345767 9.805281 0.735360 29 6 0 0.387839 10.604192 0.126929 30 6 0 -0.755480 10.928777 0.851344 31 6 0 -0.898598 10.448957 2.144232 32 1 0 4.022047 11.722450 5.992468 33 1 0 0.811010 12.491635 3.458158 34 1 0 0.855568 7.946885 5.349864 35 1 0 -2.243423 8.954079 4.123291 36 1 0 -2.739605 7.103057 8.977557 37 1 0 -0.985874 6.854383 10.483506 38 1 0 0.697895 5.836650 11.965254 39 1 0 3.166213 4.940402 8.551271 40 1 0 1.456565 5.940858 7.062125 41 1 0 1.970593 8.710532 2.476545 42 1 0 0.536245 10.961484 -0.886379 43 1 0 -1.537084 11.549961 0.426746 44 1 0 -0.973294 11.057954 4.870497 45 1 0 -0.280340 10.077087 6.175392 46 1 0 -0.495818 6.482838 3.648750 47 1 0 -2.271335 6.491213 3.599233 48 1 0 -1.345537 7.410967 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890321 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412422 3.864392 5.493197 2.824616 0.000000 6 N 5.910261 5.165144 6.057213 3.048401 1.349096 7 N 7.602424 5.281122 5.338803 4.407878 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346030 9 N 9.345299 12.619929 13.031491 8.923526 10.065964 10 C 7.191943 5.809736 5.924106 3.986390 2.080445 11 C 6.560663 3.977839 5.030824 3.744478 1.345030 12 C 4.052743 3.006707 5.793422 2.422942 1.442018 13 C 4.016829 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441304 3.831317 15 C 3.744718 3.804172 5.649425 2.945059 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247552 17 C 1.715163 6.299914 9.521807 4.943130 5.870301 18 C 2.541923 6.308952 8.757193 4.029348 5.287239 19 C 8.184716 11.505390 12.141617 7.890484 9.068959 20 C 3.980243 7.582669 9.428238 4.687318 5.980280 21 C 4.700862 8.666034 10.766718 6.000079 6.952110 22 C 6.075454 9.886874 11.544498 6.878662 7.853994 23 C 6.760071 10.151443 11.118278 6.680708 7.907174 24 C 6.290422 9.249835 9.827556 5.533085 7.067625 25 C 4.973110 7.935828 8.912290 4.403701 6.056770 26 C 5.254108 2.376366 3.627589 2.356926 2.961221 27 C 6.423441 3.626838 2.351046 2.646226 3.574200 28 C 7.602111 4.082693 1.345856 4.032708 4.574786 29 C 7.847051 3.620508 2.355493 4.945423 5.050498 30 C 6.924632 2.347068 3.613778 4.796094 4.634361 31 C 5.592084 1.355991 4.072803 3.683832 3.627744 32 H 7.984317 6.884018 6.540515 4.705180 3.122399 33 H 6.735196 3.359737 4.835467 4.234684 2.133798 34 H 4.082475 4.770199 5.746511 0.978423 3.225999 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211842 10.601492 6.004572 6.788790 37 H 4.427231 8.675085 11.297803 6.503530 7.195659 38 H 6.777358 10.748109 12.584961 7.897629 8.693843 39 H 7.115857 9.693465 9.665365 5.728328 7.407663 40 H 4.910991 7.321444 7.920147 3.569701 5.583889 41 H 6.562219 4.515097 2.593322 2.247236 3.692673 42 H 8.885881 4.508840 2.598926 5.990174 6.013281 43 H 7.365886 2.559652 4.513849 5.766150 5.371844 44 H 4.112584 2.312553 6.123381 3.364487 2.072794 45 H 3.470348 3.842726 6.736316 2.720303 2.045497 46 H 4.222261 4.647414 5.539219 2.601403 5.140875 47 H 3.518830 4.380670 6.627269 3.931909 5.938104 48 H 4.645728 3.477142 4.927382 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418630 6.380600 0.000000 9 N 9.068402 11.139865 7.617361 0.000000 10 C 1.321541 1.358160 5.697714 9.826948 0.000000 11 C 2.203607 1.321642 5.615918 11.226367 2.086229 12 C 2.429331 3.594723 3.342534 9.958028 3.465684 13 C 3.269805 4.340611 2.936964 9.934408 4.233514 14 C 4.597417 5.838519 2.467393 10.020242 5.689192 15 C 5.703170 6.831415 3.157245 10.328870 6.705205 16 C 4.703383 6.393435 1.304070 8.880263 5.960965 17 C 5.984675 7.994722 2.304952 7.760336 7.305170 18 C 5.194358 7.310561 1.376132 6.856446 6.497375 19 C 8.138196 10.270213 6.471682 1.163244 8.984133 20 C 5.559807 7.790010 2.454844 5.389724 6.779426 21 C 6.445909 8.704097 3.724366 4.831495 7.628954 22 C 7.158534 9.412168 4.867719 3.508887 8.229681 23 C 7.090987 9.290976 5.075291 2.592341 8.059484 24 C 6.293109 8.437350 4.238788 3.509740 7.255619 25 C 5.477109 7.648012 2.858155 4.832671 6.575288 26 C 3.964588 4.233877 4.395560 11.256473 4.548128 27 C 4.295340 4.257518 5.159175 11.407783 4.599867 28 C 5.361581 4.785060 6.514159 12.717354 5.413787 29 C 6.062380 5.263827 7.187358 13.814385 6.108327 30 C 5.833146 5.240337 6.663799 13.698330 6.068689 31 C 4.854145 4.745714 5.331747 12.485017 5.339375 32 H 2.100447 2.150474 6.321501 9.521505 1.081605 33 H 3.231117 2.150031 6.100521 12.171410 3.146382 34 H 3.231080 4.974756 1.877824 8.086147 4.341698 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847955 8.886490 3.348829 7.721689 8.157821 37 H 6.807946 9.029086 4.065811 5.637415 8.021814 38 H 7.978770 10.218813 5.828280 3.489238 9.021120 39 H 6.566700 8.585535 4.881132 3.491243 7.400274 40 H 5.096653 7.144498 2.510962 5.648938 6.162069 41 H 4.079327 4.321759 4.904911 10.593074 4.390211 42 H 7.000135 5.970301 8.263760 14.812609 6.916915 43 H 6.638032 5.933160 7.425975 14.616240 6.853810 44 H 3.261435 3.969501 4.054151 10.892014 4.124919 45 H 2.523502 4.200100 2.743277 9.134700 3.759598 46 H 5.587952 6.846477 2.960311 9.582372 6.570371 47 H 6.615420 7.835774 3.473628 10.542390 7.682448 48 H 6.030456 6.810519 4.158384 11.272834 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160565 4.732112 4.781807 3.914735 4.692336 18 C 6.613924 4.330558 4.227251 3.662228 4.346127 19 C 10.268390 8.882166 8.852263 8.889934 9.229549 20 C 7.312348 5.297716 5.226338 4.916487 5.464772 21 C 8.287101 6.321791 6.462880 6.129974 6.764716 22 C 9.156655 7.397750 7.523706 7.324271 7.872981 23 C 9.157501 7.596263 7.556290 7.515290 7.904206 24 C 8.284942 6.770637 6.533824 6.570067 6.832355 25 C 7.320030 5.580424 5.284990 5.210182 5.524703 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558090 2.529177 3.631826 3.688564 28 C 4.182575 4.690998 3.804189 4.784421 4.698672 29 C 4.496918 5.048156 4.346782 5.135735 5.139437 30 C 4.208234 4.366493 3.844374 4.425790 4.667761 31 C 3.559316 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157874 6.593403 7.550277 33 H 1.080671 2.848672 3.522501 4.802870 5.820025 34 H 4.350563 2.660070 1.921380 2.476194 3.053750 35 H 4.867978 2.746271 2.170259 1.093125 2.158437 36 H 8.079459 5.685593 5.840672 4.953335 5.698093 37 H 8.528272 6.466968 6.754133 6.299307 7.053276 38 H 9.988685 8.252654 8.483768 8.258403 8.858908 39 H 8.540122 7.240184 6.881376 7.045737 7.166046 40 H 6.785473 5.114528 4.578926 4.582302 4.737132 41 H 3.852726 3.801179 2.722402 3.875236 3.838493 42 H 5.321145 6.093249 5.431090 6.189595 6.110975 43 H 4.874664 5.049288 4.694473 5.099544 5.381281 44 H 2.731129 1.090579 2.193337 2.813760 4.227907 45 H 3.310540 1.091154 2.181831 2.751612 4.186709 46 H 5.982825 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610506 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716518 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976826 8.524917 12.813363 9.496714 30 C 5.864424 8.200841 7.933891 12.644181 9.045527 31 C 4.513504 6.829049 6.574373 11.408202 7.713345 32 H 6.750059 7.912175 7.014550 8.774487 7.084392 33 H 5.677945 7.566276 7.154223 11.183163 8.003302 34 H 2.417685 4.136966 3.113553 7.022925 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824542 2.747033 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175030 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026586 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048372 9.604958 13.828768 10.569448 43 H 6.509403 8.763867 8.638428 13.543823 9.826005 44 H 3.362196 5.082806 4.954855 9.800179 6.064194 45 H 2.556705 3.870146 3.483917 8.044567 4.413737 46 H 2.756317 4.798897 4.170233 8.520049 5.051940 47 H 2.703362 4.533273 4.421756 9.433932 5.597707 48 H 3.435156 5.727174 5.397663 10.191043 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969144 9.001213 8.951524 7.851804 6.651555 27 C 8.629594 9.523773 9.272717 8.061641 6.992790 28 C 10.015899 10.908208 10.631948 9.400220 8.358326 29 C 10.781482 11.774905 11.625485 10.447683 9.322459 30 C 10.267550 11.364197 11.378697 10.293597 9.075440 31 C 8.911682 10.034862 10.111948 9.078054 7.825076 32 H 7.842184 8.271967 7.994998 7.245955 6.760567 33 H 9.008482 9.964294 10.021272 9.128872 8.081754 34 H 5.033271 5.923288 5.770248 4.663012 3.473488 35 H 6.797720 8.063967 8.383912 7.524648 6.151379 36 H 2.939973 4.261397 5.278706 5.289915 4.290121 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177827 8.955704 8.572886 7.310708 6.345532 42 H 11.860125 12.841135 12.662307 11.464751 10.363019 43 H 11.002508 12.152022 12.249442 11.209517 9.957831 44 H 7.009862 8.164844 8.485273 7.726500 6.497975 45 H 5.332701 6.430678 6.739303 6.041323 4.860170 46 H 6.416355 7.395329 7.257591 6.091056 4.863696 47 H 6.811929 7.961165 8.093215 7.110836 5.799074 48 H 7.819025 8.911516 8.890400 7.765943 6.489649 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515601 5.422705 6.202838 6.990174 7.062991 33 H 3.023743 3.494089 3.862136 3.852091 3.419341 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061356 4.101102 36 H 7.271920 8.291044 9.587809 10.018606 9.198272 37 H 8.272847 9.075246 10.448479 11.099858 10.460990 38 H 9.976818 10.542770 11.928131 12.766031 12.311014 39 H 8.078104 8.101658 9.384538 10.524611 10.513287 40 H 5.842163 6.070921 7.414446 8.425308 8.267181 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465717 5.684369 6.108044 5.412635 46 H 3.330244 3.685955 4.787265 5.492689 5.259209 47 H 4.009711 4.749338 5.680514 6.003724 5.435134 48 H 2.665280 3.207406 3.967526 4.284909 3.887963 31 32 33 34 35 31 C 0.000000 32 H 6.375221 0.000000 33 H 2.970134 4.162347 0.000000 34 H 4.428717 4.969349 4.922935 0.000000 35 H 2.821327 7.100268 4.720832 3.481761 0.000000 36 H 7.828069 8.716047 8.491607 5.176627 5.218848 37 H 9.081413 8.303419 9.184929 5.562261 6.814873 38 H 10.966979 9.020355 10.801496 6.945599 8.936784 39 H 9.376407 7.299048 9.407864 4.962563 8.061065 40 H 7.074985 6.415035 7.504532 2.705028 5.604119 41 H 3.371173 5.063776 4.074916 3.175279 4.530895 42 H 3.392059 7.749091 4.614310 6.934010 6.070668 43 H 2.137670 7.868351 3.948386 6.553170 4.571866 44 H 2.794454 5.162732 2.689587 3.640505 2.568624 45 H 4.095213 4.609904 3.795319 2.551381 3.053843 46 H 4.260975 7.304632 6.152217 2.619822 3.063714 47 H 4.434543 8.526433 6.747282 3.867972 2.518159 48 H 3.081184 7.766455 5.620246 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324929 0.000000 38 H 4.727211 2.463013 0.000000 39 H 6.303768 4.963535 4.307103 0.000000 40 H 4.756829 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734839 9.995727 7.248840 5.381715 42 H 11.086743 12.184392 13.836709 11.499539 9.446289 43 H 9.712743 11.112638 13.068061 11.481080 9.189789 44 H 5.969003 7.012563 8.966073 8.252760 6.073887 45 H 4.769168 5.426182 7.242980 6.626392 4.572912 46 H 5.815104 6.862368 8.426551 6.310649 3.969467 47 H 5.433230 7.012668 8.901409 7.516291 5.117787 48 H 6.732364 8.112308 9.908608 8.019883 5.635971 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952279 4.506313 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524183 6.456842 6.094365 4.759447 4.398747 47 H 4.917291 6.927232 6.016206 4.914889 4.843464 48 H 3.562542 5.190034 4.588576 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593141408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049167284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000022 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000100 -0.000003123 -0.000002019 2 9 -0.000000474 -0.000001524 -0.000000878 3 9 0.000002182 0.000002875 0.000001376 4 8 0.000000636 0.000000801 0.000000317 5 7 -0.000002165 0.000000740 0.000000784 6 7 -0.000002162 0.000001361 0.000001575 7 7 -0.000002923 0.000002114 0.000002181 8 7 0.000000428 -0.000000908 -0.000000759 9 7 0.000000044 0.000001763 0.000001132 10 6 -0.000002713 0.000002452 0.000001978 11 6 -0.000002202 0.000001360 0.000001357 12 6 -0.000001538 -0.000000523 0.000000077 13 6 0.000000215 -0.000000110 -0.000000128 14 6 0.000000737 -0.000001363 -0.000000906 15 6 0.000002385 -0.000001039 -0.000001183 16 6 0.000000278 -0.000001550 -0.000001283 17 6 -0.000000474 -0.000002650 -0.000001674 18 6 -0.000000000 -0.000001539 -0.000000820 19 6 0.000000062 0.000001162 0.000000794 20 6 0.000000021 -0.000000838 -0.000000410 21 6 -0.000000766 -0.000001203 -0.000000727 22 6 -0.000000722 -0.000000583 -0.000000240 23 6 -0.000000053 0.000000562 0.000000360 24 6 0.000000768 0.000000961 0.000000421 25 6 0.000000701 0.000000296 0.000000054 26 6 0.000000539 0.000000292 0.000000097 27 6 0.000001295 0.000001421 0.000000558 28 6 0.000001522 0.000001756 0.000000886 29 6 0.000001233 0.000001064 0.000000415 30 6 0.000000549 -0.000000047 -0.000000219 31 6 0.000000138 -0.000000411 -0.000000248 32 1 -0.000003086 0.000003053 0.000002658 33 1 -0.000002306 0.000000765 0.000001049 34 1 0.000000549 0.000000448 0.000000251 35 1 0.000000373 -0.000001951 -0.000001356 36 1 -0.000000706 -0.000003332 -0.000001980 37 1 -0.000001356 -0.000002064 -0.000001065 38 1 -0.000001315 -0.000000909 -0.000000302 39 1 0.000001343 0.000001802 0.000000895 40 1 0.000001307 0.000000637 0.000000104 41 1 0.000001493 0.000001985 0.000000943 42 1 0.000001447 0.000001392 0.000000589 43 1 0.000000204 -0.000000638 -0.000000474 44 1 -0.000001851 -0.000000982 -0.000000298 45 1 -0.000001734 -0.000000649 0.000000004 46 1 0.000002747 -0.000000371 -0.000000867 47 1 0.000002780 -0.000001893 -0.000001859 48 1 0.000002667 -0.000000860 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001387 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 0.000000050 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= 1.50D-11 DEPred=-8.86D-12 R=-1.69D+00 Trust test=-1.69D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-5.60451255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882621D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 -0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 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-0.01047 D11 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 -0.00000 -0.00000 -3.05314 D13 0.09610 -0.00000 0.00000 -0.00000 -0.00000 0.09609 D14 -1.55950 0.00000 0.00000 0.00001 0.00001 -1.55949 D15 2.58406 0.00000 0.00000 0.00001 0.00001 2.58407 D16 0.53484 0.00000 0.00000 0.00001 0.00001 0.53485 D17 1.47346 0.00000 0.00000 0.00001 0.00001 1.47347 D18 -0.66616 0.00000 0.00000 0.00002 0.00002 -0.66614 D19 -2.71538 0.00000 0.00000 0.00002 0.00002 -2.71537 D20 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12923 D22 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D25 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D26 -0.00869 -0.00000 0.00000 -0.00000 -0.00000 -0.00869 D27 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D28 0.01489 0.00000 0.00000 0.00000 0.00000 0.01489 D29 -3.13816 0.00000 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0.00000 0.00000 3.14067 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 -0.00000 -0.00000 -0.00417 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.053760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981723 6.703362 2 9 0 -2.019128 10.795474 2.824705 3 9 0 2.458118 9.483338 0.049531 4 8 0 1.048858 8.394392 4.501523 5 7 0 1.084604 11.154927 5.098722 6 7 0 2.103595 10.869116 5.935400 7 7 0 2.711637 12.476451 4.463114 8 7 0 -0.528919 7.361612 6.475420 9 7 0 3.815434 4.270360 11.915542 10 6 0 3.051744 11.688496 5.515756 11 6 0 1.465369 12.105479 4.226613 12 6 0 -0.144994 10.402891 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387788 8.320198 4.370312 15 6 0 -1.375310 7.097880 3.445198 16 6 0 -1.519083 7.872598 5.797874 17 6 0 -2.201534 7.295842 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742023 11.213142 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089542 6.420114 10.051926 22 6 0 0.857742 5.856877 10.892160 23 6 0 2.035654 5.320762 10.350527 24 6 0 2.253380 5.355745 8.965932 25 6 0 1.296599 5.918255 8.134720 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200302 9.326773 2.029632 28 6 0 1.345780 9.805296 0.735369 29 6 0 0.387849 10.604204 0.126936 30 6 0 -0.755475 10.928779 0.851347 31 6 0 -0.898596 10.448952 2.144233 32 1 0 4.022037 11.722464 5.992458 33 1 0 0.810979 12.491652 3.458177 34 1 0 0.855568 7.946879 5.349864 35 1 0 -2.243422 8.954067 4.123284 36 1 0 -2.739599 7.103065 8.977559 37 1 0 -0.985827 6.854475 10.483511 38 1 0 0.697940 5.836737 11.965261 39 1 0 3.166166 4.940305 8.551260 40 1 0 1.456519 5.940769 7.062114 41 1 0 1.970604 8.710544 2.476553 42 1 0 0.536259 10.961500 -0.886369 43 1 0 -1.537080 11.549960 0.426747 44 1 0 -0.973302 11.057942 4.870496 45 1 0 -0.280345 10.077080 6.175392 46 1 0 -0.495810 6.482829 3.648751 47 1 0 -2.271327 6.491203 3.599224 48 1 0 -1.345523 7.410957 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733503 5.428538 0.000000 4 O 4.623639 4.241398 4.795003 0.000000 5 N 5.412410 3.864391 5.493186 2.824620 0.000000 6 N 5.910256 5.165142 6.057188 3.048398 1.349096 7 N 7.602413 5.281118 5.338793 4.407892 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346032 9 N 9.345298 12.619927 13.031487 8.923523 10.065969 10 C 7.191936 5.809732 5.924081 3.986395 2.080445 11 C 6.560649 3.977836 5.030824 3.744493 1.345030 12 C 4.052731 3.006709 5.793416 2.422943 1.442018 13 C 4.016824 2.878996 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744724 3.804171 5.649437 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923545 4.247551 17 C 1.715163 6.299907 9.521808 4.943126 5.870290 18 C 2.541922 6.308948 8.757194 4.029344 5.287234 19 C 8.184715 11.505388 12.141613 7.890481 9.068963 20 C 3.980243 7.582666 9.428238 4.687315 5.980278 21 C 4.700863 8.666014 10.766700 6.000058 6.952072 22 C 6.075455 9.886858 11.544480 6.878644 7.853962 23 C 6.760069 10.151440 11.118275 6.680705 7.907176 24 C 6.290419 9.249846 9.827571 5.533100 7.067664 25 C 4.973106 7.935841 8.912307 4.403720 6.056811 26 C 5.254105 2.376366 3.627590 2.356926 2.961217 27 C 6.423441 3.626838 2.351045 2.646226 3.574192 28 C 7.602112 4.082693 1.345856 4.032708 4.574775 29 C 7.847051 3.620508 2.355493 4.945423 5.050488 30 C 6.924630 2.347068 3.613778 4.796094 4.634354 31 C 5.592079 1.355991 4.072803 3.683832 3.627739 32 H 7.984312 6.884014 6.540483 4.705183 3.122399 33 H 6.735178 3.359734 4.835483 4.234702 2.133798 34 H 4.082472 4.770200 5.746513 0.978423 3.226004 35 H 2.858042 2.264376 6.243403 3.360864 4.107435 36 H 2.451464 7.211837 10.601493 6.004568 6.788777 37 H 4.427233 8.675050 11.297770 6.503496 7.195591 38 H 6.777360 10.748083 12.584933 7.897602 8.693791 39 H 7.115853 9.693488 9.665395 5.728357 7.407729 40 H 4.910985 7.321470 7.920184 3.569745 5.583966 41 H 6.562221 4.515097 2.593321 2.247236 3.692665 42 H 8.885881 4.508840 2.598926 5.990174 6.013270 43 H 7.365882 2.559652 4.513849 5.766150 5.371837 44 H 4.112568 2.312553 6.123376 3.364487 2.072793 45 H 3.470335 3.842729 6.736312 2.720305 2.045498 46 H 4.222265 4.647414 5.539235 2.601402 5.140878 47 H 3.518843 4.380667 6.627281 3.931908 5.938105 48 H 4.645735 3.477142 4.927392 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380608 0.000000 9 N 9.068410 11.139882 7.617360 0.000000 10 C 1.321541 1.358160 5.697722 9.826964 0.000000 11 C 2.203606 1.321642 5.615924 11.226376 2.086229 12 C 2.429332 3.594723 3.342532 9.958026 3.465685 13 C 3.269801 4.340615 2.936963 9.934405 4.233513 14 C 4.597417 5.838522 2.467392 10.020239 5.689194 15 C 5.703166 6.831421 3.157242 10.328863 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984670 7.994712 2.304952 7.760334 7.305164 18 C 5.194357 7.310561 1.376132 6.856445 6.497376 19 C 8.138204 10.270228 6.471681 1.163244 8.984147 20 C 5.559809 7.790015 2.454844 5.389723 6.779432 21 C 6.445871 8.704059 3.724361 4.831495 7.628917 22 C 7.158502 9.412136 4.867715 3.508887 8.229650 23 C 7.090994 9.290988 5.075289 2.592341 8.059497 24 C 6.293157 8.437406 4.238790 3.509739 7.255677 25 C 5.477159 7.648068 2.858159 4.832670 6.575347 26 C 3.964577 4.233876 4.395560 11.256470 4.548120 27 C 4.295321 4.257516 5.159176 11.407779 4.599852 28 C 5.361559 4.785051 6.514160 12.717349 5.413766 29 C 6.062361 5.263814 7.187358 13.814382 6.108307 30 C 5.833133 5.240327 6.663798 13.698327 6.068674 31 C 4.854136 4.745708 5.331746 12.485014 5.339366 32 H 2.100447 2.150474 6.321510 9.521526 1.081604 33 H 3.231117 2.150031 6.100524 12.171418 3.146382 34 H 3.231082 4.974770 1.877823 8.086143 4.341706 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847949 8.886477 3.348828 7.721685 8.157813 37 H 6.807876 9.029010 4.065802 5.637417 8.021741 38 H 7.978717 10.218756 5.828274 3.489238 9.021064 39 H 6.566778 8.585628 4.881137 3.491242 7.400369 40 H 5.096744 7.144596 2.510970 5.648939 6.162170 41 H 4.079306 4.321760 4.904913 10.593071 4.390196 42 H 7.000115 5.970286 8.263761 14.812605 6.916892 43 H 6.638021 5.933148 7.425974 14.616237 6.853796 44 H 3.261437 3.969497 4.054148 10.892012 4.124919 45 H 2.523507 4.200100 2.743277 9.134698 3.759601 46 H 5.587949 6.846488 2.960306 9.582363 6.570374 47 H 6.615420 7.835779 3.473629 10.542387 7.682450 48 H 6.030448 6.810521 4.158381 11.272826 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322341 1.554270 0.000000 14 C 4.742311 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505849 1.501838 2.481118 17 C 7.160552 4.732100 4.781802 3.914736 4.692342 18 C 6.613920 4.330550 4.227247 3.662227 4.346128 19 C 10.268399 8.882164 8.852261 8.889931 9.229543 20 C 7.312348 5.297710 5.226334 4.916486 5.464771 21 C 8.287062 6.321757 6.462859 6.129967 6.764719 22 C 9.156624 7.397722 7.523688 7.324265 7.872982 23 C 9.157507 7.596260 7.556287 7.515287 7.904201 24 C 8.284988 6.770660 6.533838 6.570069 6.832344 25 C 7.320077 5.580451 5.285006 5.210185 5.524693 26 C 3.187391 2.502702 1.520221 2.534739 3.001856 27 C 3.552210 3.558087 2.529177 3.631830 3.688572 28 C 4.182574 4.690993 3.804189 4.784425 4.698681 29 C 4.496913 5.048153 4.346782 5.135739 5.139445 30 C 4.208229 4.366491 3.844374 4.425791 4.667766 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157872 6.593405 7.550276 33 H 1.080671 2.848672 3.522510 4.802874 5.820035 34 H 4.350576 2.660071 1.921381 2.476194 3.053747 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079443 5.685580 5.840667 4.953336 5.698099 37 H 8.528199 6.466909 6.754098 6.299295 7.053283 38 H 9.988631 8.252611 8.483742 8.258395 8.858912 39 H 8.540199 7.240227 6.881402 7.045743 7.166031 40 H 6.785558 5.114583 4.578963 4.582310 4.737114 41 H 3.852734 3.801175 2.722401 3.875240 3.838502 42 H 5.321139 6.093245 5.431090 6.189599 6.110984 43 H 4.874657 5.049287 4.694473 5.099544 5.381285 44 H 2.731124 1.090579 2.193336 2.813757 4.227905 45 H 3.310539 1.091154 2.181832 2.751614 4.186710 46 H 5.982837 4.209785 2.771397 2.166148 1.092356 47 H 6.773228 4.712258 3.507700 2.172657 1.092990 48 H 5.769086 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942771 3.759971 2.451511 2.424577 25 C 4.148298 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204961 6.706512 27 C 4.869223 7.215420 6.517948 10.423896 7.311292 28 C 6.129578 8.516499 7.877231 11.756439 8.695975 29 C 6.577051 8.976825 8.524915 12.813360 9.496712 30 C 5.864424 8.200838 7.933888 12.644178 9.045524 31 C 4.513502 6.829044 6.574370 11.408199 7.713342 32 H 6.750063 7.912173 7.014554 8.774506 7.084401 33 H 5.677943 7.566260 7.154217 11.183171 8.003300 34 H 2.417685 4.136963 3.113550 7.022922 3.710319 35 H 2.120965 4.271891 4.332028 9.781651 5.694079 36 H 3.491738 1.081029 2.215280 6.611517 2.942009 37 H 4.824534 2.747042 2.727876 4.584583 2.163027 38 H 6.862695 5.078104 4.648515 2.672579 3.409081 39 H 6.175033 5.882356 4.631273 2.673415 3.409659 40 H 3.766229 4.026577 2.681055 4.593855 2.152745 41 H 4.889912 7.112158 6.239023 9.652583 6.843386 42 H 7.644924 10.048371 9.604957 13.828765 10.569446 43 H 6.509402 8.763863 8.638425 13.543820 9.826003 44 H 3.362190 5.082792 4.954846 9.800177 6.064188 45 H 2.556703 3.870133 3.483909 8.044565 4.413731 46 H 2.756316 4.798900 4.170232 8.520041 5.051937 47 H 2.703365 4.533285 4.421761 9.433930 5.597710 48 H 3.435156 5.727179 5.397663 10.191035 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969124 9.001195 8.951521 7.851818 6.651571 27 C 8.629575 9.523755 9.272714 8.061655 6.992808 28 C 10.015880 10.908189 10.631945 9.400235 8.358343 29 C 10.781463 11.774887 11.625482 10.447697 9.322475 30 C 10.267530 11.364180 11.378694 10.293610 9.075455 31 C 8.911662 10.034845 10.111945 9.078067 7.825090 32 H 7.842148 8.271938 7.995015 7.246020 6.760631 33 H 9.008443 9.964263 10.021277 9.128914 8.081796 34 H 5.033252 5.923272 5.770244 4.663025 3.473506 35 H 6.797713 8.063962 8.383910 7.524652 6.151384 36 H 2.939981 4.261401 5.278701 5.289906 4.290110 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177808 8.955686 8.572883 7.310724 6.345551 42 H 11.860106 12.841117 12.662304 11.464765 10.363035 43 H 11.002488 12.152005 12.249439 11.209530 9.957845 44 H 7.009829 8.164817 8.485269 7.726521 6.497999 45 H 5.332665 6.430649 6.739300 6.041347 4.860199 46 H 6.416357 7.395329 7.257583 6.091041 4.863681 47 H 6.811945 7.961177 8.093213 7.110822 5.799059 48 H 7.819025 8.911514 8.890393 7.765933 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515591 5.422685 6.202812 6.990149 7.062973 33 H 3.023756 3.494106 3.862150 3.852099 3.419344 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761177 4.047410 5.008486 5.061358 4.101103 36 H 7.271916 8.291043 9.587809 10.018605 9.198270 37 H 8.272812 9.075212 10.448445 11.099824 10.460956 38 H 9.976791 10.542743 11.928103 12.766003 12.310986 39 H 8.078131 8.101687 9.384567 10.524639 10.513313 40 H 5.842198 6.070959 7.414482 8.425341 8.267212 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736703 3.973917 4.903727 4.955802 4.027120 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330251 3.685968 4.787279 5.492701 5.259217 47 H 4.009714 4.749346 5.680523 6.003731 5.435137 48 H 2.665282 3.207413 3.967535 4.284918 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375210 0.000000 33 H 2.970138 4.162347 0.000000 34 H 4.428718 4.969355 4.922950 0.000000 35 H 2.821327 7.100269 4.720831 3.481762 0.000000 36 H 7.828065 8.716043 8.491587 5.176622 5.218849 37 H 9.081379 8.303347 9.184857 5.562230 6.814860 38 H 10.966953 9.020298 10.801442 6.945575 8.936775 39 H 9.376432 7.299154 9.407935 4.962588 8.061073 40 H 7.075016 6.415142 7.504609 2.705073 5.604128 41 H 3.371173 5.063757 4.074935 3.175281 4.530898 42 H 3.392059 7.749063 4.614317 6.934011 6.070671 43 H 2.137671 7.868335 3.948384 6.553170 4.571867 44 H 2.794452 5.162732 2.689578 3.640505 2.568622 45 H 4.095213 4.609908 3.795314 2.551382 3.053846 46 H 4.260980 7.304634 6.152233 2.619819 3.063715 47 H 4.434543 8.526435 6.747288 3.867972 2.518158 48 H 3.081187 7.766448 5.620257 3.720714 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324952 0.000000 38 H 4.727221 2.463015 0.000000 39 H 6.303755 4.963536 4.307103 0.000000 40 H 4.756813 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734807 9.995700 7.248871 5.381757 42 H 11.086742 12.184358 13.836681 11.499567 9.446322 43 H 9.712740 11.112603 13.068034 11.481105 9.189818 44 H 5.968989 7.012505 8.966031 8.252800 6.073935 45 H 4.769154 5.426119 7.242936 6.626435 4.572969 46 H 5.815108 6.862374 8.426554 6.310629 3.969441 47 H 5.433244 7.012694 8.901429 7.516267 5.117755 48 H 6.732371 8.112311 9.908609 8.019869 5.635956 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461818 5.952275 4.506310 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524196 6.456855 6.094372 4.759445 4.398747 47 H 4.917300 6.927240 6.016207 4.914887 4.843466 48 H 3.562547 5.190043 4.588581 4.421625 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596136469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052162140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000034 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3118 1520. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000297 -0.000003071 -0.000001915 2 9 -0.000000511 -0.000001501 -0.000000864 3 9 0.000002202 0.000002848 0.000001388 4 8 0.000000702 0.000000788 0.000000462 5 7 -0.000002091 0.000000757 0.000000992 6 7 -0.000002274 0.000001381 0.000001483 7 7 -0.000002891 0.000002201 0.000002096 8 7 0.000000493 -0.000000967 -0.000000728 9 7 0.000000099 0.000001700 0.000001183 10 6 -0.000002731 0.000002360 0.000002112 11 6 -0.000002406 0.000001170 0.000001160 12 6 -0.000001366 -0.000000176 0.000000098 13 6 -0.000000003 -0.000000202 -0.000000069 14 6 0.000000866 -0.000001135 -0.000001074 15 6 0.000002279 -0.000001143 -0.000001292 16 6 0.000000320 -0.000001733 -0.000001105 17 6 -0.000000283 -0.000002697 -0.000001675 18 6 -0.000000065 -0.000001502 -0.000000884 19 6 -0.000000080 0.000001296 0.000000692 20 6 -0.000000048 -0.000000748 -0.000000683 21 6 -0.000000745 -0.000001297 -0.000000559 22 6 -0.000000840 -0.000000563 -0.000000182 23 6 0.000000146 0.000000446 0.000000331 24 6 0.000000763 0.000000978 0.000000502 25 6 0.000000752 0.000000357 0.000000028 26 6 0.000000598 0.000000240 0.000000015 27 6 0.000001182 0.000001373 0.000000694 28 6 0.000001541 0.000001818 0.000000705 29 6 0.000001198 0.000001039 0.000000460 30 6 0.000000476 -0.000000051 -0.000000092 31 6 0.000000243 -0.000000412 -0.000000436 32 1 -0.000003033 0.000003043 0.000002708 33 1 -0.000002264 0.000000804 0.000001045 34 1 0.000000571 0.000000496 0.000000081 35 1 0.000000401 -0.000001969 -0.000001361 36 1 -0.000000796 -0.000003282 -0.000002013 37 1 -0.000001376 -0.000002126 -0.000001048 38 1 -0.000001335 -0.000000946 -0.000000324 39 1 0.000001348 0.000001861 0.000000892 40 1 0.000001342 0.000000655 0.000000156 41 1 0.000001518 0.000001968 0.000000966 42 1 0.000001462 0.000001387 0.000000577 43 1 0.000000221 -0.000000645 -0.000000453 44 1 -0.000001845 -0.000001036 -0.000000170 45 1 -0.000001725 -0.000000697 -0.000000083 46 1 0.000002802 -0.000000365 -0.000000840 47 1 0.000002809 -0.000001853 -0.000001831 48 1 0.000002669 -0.000000848 -0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003282 RMS 0.000001388 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 0.000000038 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= 4.41D-11 DEPred=-2.05D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.98768497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882632D-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 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91796 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 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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=-1.119025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981726 6.703365 2 9 0 -2.019125 10.795483 2.824707 3 9 0 2.458106 9.483319 0.049522 4 8 0 1.048858 8.394396 4.501524 5 7 0 1.084611 11.154929 5.098720 6 7 0 2.103598 10.869120 5.935404 7 7 0 2.711652 12.476439 4.463105 8 7 0 -0.528919 7.361618 6.475423 9 7 0 3.815434 4.270360 11.915544 10 6 0 3.051751 11.688493 5.515756 11 6 0 1.465383 12.105471 4.226603 12 6 0 -0.144990 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375314 7.097886 3.445201 16 6 0 -1.519083 7.872604 5.797878 17 6 0 -2.201536 7.295842 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742023 11.213144 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089561 6.420077 10.051925 22 6 0 0.857723 5.856840 10.892158 23 6 0 2.035655 5.320762 10.350529 24 6 0 2.253398 5.355783 8.965938 25 6 0 1.296617 5.918293 8.134726 26 6 0 0.059697 9.645614 2.766267 27 6 0 1.200297 9.326766 2.029628 28 6 0 1.345771 9.805285 0.735363 29 6 0 0.387842 10.604194 0.126931 30 6 0 -0.755479 10.928777 0.851345 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022043 11.722461 5.992461 33 1 0 0.810997 12.491640 3.458161 34 1 0 0.855568 7.946883 5.349865 35 1 0 -2.243422 8.954075 4.123289 36 1 0 -2.739602 7.103065 8.977559 37 1 0 -0.985861 6.854407 10.483508 38 1 0 0.697906 5.836671 11.965256 39 1 0 3.166199 4.940373 8.551268 40 1 0 1.456552 5.940833 7.062122 41 1 0 1.970597 8.710536 2.476548 42 1 0 0.536250 10.961487 -0.886376 43 1 0 -1.537082 11.549960 0.426746 44 1 0 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6.299911 9.521807 4.943128 5.870297 18 C 2.541923 6.308951 8.757194 4.029347 5.287240 19 C 8.184716 11.505391 12.141616 7.890484 9.068965 20 C 3.980243 7.582669 9.428238 4.687318 5.980282 21 C 4.700862 8.666029 10.766713 6.000074 6.952103 22 C 6.075454 9.886871 11.544493 6.878658 7.853989 23 C 6.760071 10.151443 11.118277 6.680708 7.907179 24 C 6.290422 9.249838 9.827560 5.533090 7.067640 25 C 4.973109 7.935832 8.912294 4.403707 6.056785 26 C 5.254106 2.376366 3.627589 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602111 4.082693 1.345856 4.032708 4.574782 29 C 7.847050 3.620508 2.355493 4.945423 5.050493 30 C 6.924631 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984315 6.884015 6.540503 4.705182 3.122399 33 H 6.735188 3.359733 4.835472 4.234689 2.133798 34 H 4.082474 4.770199 5.746512 0.978423 3.226002 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211840 10.601492 6.004570 6.788785 37 H 4.427232 8.675076 11.297794 6.503521 7.195644 38 H 6.777358 10.748103 12.584954 7.897622 8.693833 39 H 7.115856 9.693472 9.665373 5.728336 7.407686 40 H 4.910990 7.321451 7.920157 3.569713 5.583913 41 H 6.562219 4.515097 2.593322 2.247236 3.692670 42 H 8.885880 4.508840 2.598926 5.990174 6.013276 43 H 7.365884 2.559652 4.513849 5.766150 5.371840 44 H 4.112575 2.312554 6.123381 3.364487 2.072794 45 H 3.470343 3.842728 6.736314 2.720303 2.045497 46 H 4.222264 4.647414 5.539223 2.601402 5.140876 47 H 3.518836 4.380670 6.627272 3.931908 5.938105 48 H 4.645731 3.477142 4.927385 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380605 0.000000 9 N 9.068412 11.139879 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826963 0.000000 11 C 2.203607 1.321642 5.615922 11.226376 2.086229 12 C 2.429331 3.594722 3.342534 9.958029 3.465685 13 C 3.269804 4.340612 2.936964 9.934408 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831417 3.157243 10.328866 6.705205 16 C 4.703386 6.393437 1.304071 8.880263 5.960967 17 C 5.984675 7.994719 2.304952 7.760336 7.305170 18 C 5.194361 7.310564 1.376132 6.856446 6.497379 19 C 8.138205 10.270225 6.471682 1.163244 8.984146 20 C 5.559813 7.790016 2.454844 5.389724 6.779433 21 C 6.445904 8.704092 3.724365 4.831495 7.628950 22 C 7.158531 9.412166 4.867718 3.508887 8.229680 23 C 7.090996 9.290987 5.075290 2.592341 8.059496 24 C 6.293129 8.437372 4.238788 3.509740 7.255643 25 C 5.477128 7.648033 2.858156 4.832671 6.575311 26 C 3.964584 4.233875 4.395561 11.256473 4.548124 27 C 4.295333 4.257516 5.159175 11.407782 4.599861 28 C 5.361573 4.785056 6.514159 12.717353 5.413779 29 C 6.062372 5.263820 7.187358 13.814385 6.108318 30 C 5.833141 5.240331 6.663799 13.698330 6.068682 31 C 4.854142 4.745710 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321508 9.521523 1.081604 33 H 3.231117 2.150031 6.100523 12.171418 3.146382 34 H 3.231083 4.974763 1.877824 8.086147 4.341703 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847954 8.886485 3.348829 7.721688 8.157819 37 H 6.807932 9.029070 4.065809 5.637416 8.021799 38 H 7.978762 10.218804 5.828278 3.489238 9.021112 39 H 6.566728 8.585568 4.881133 3.491243 7.400308 40 H 5.096683 7.144530 2.510964 5.648938 6.162103 41 H 4.079320 4.321759 4.904912 10.593074 4.390206 42 H 7.000127 5.970293 8.263760 14.812608 6.916905 43 H 6.638027 5.933153 7.425975 14.616240 6.853802 44 H 3.261436 3.969500 4.054150 10.892015 4.124919 45 H 2.523504 4.200100 2.743278 9.134701 3.759599 46 H 5.587952 6.846480 2.960309 9.582367 6.570372 47 H 6.615421 7.835775 3.473627 10.542387 7.682449 48 H 6.030454 6.810518 4.158383 11.272830 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501838 2.481118 17 C 7.160561 4.732108 4.781805 3.914735 4.692339 18 C 6.613925 4.330556 4.227250 3.662228 4.346127 19 C 10.268399 8.882168 8.852263 8.889933 9.229545 20 C 7.312351 5.297715 5.226337 4.916487 5.464771 21 C 8.287094 6.321783 6.462875 6.129972 6.764716 22 C 9.156652 7.397744 7.523702 7.324269 7.872980 23 C 9.157508 7.596264 7.556290 7.515289 7.904203 24 C 8.284960 6.770645 6.533829 6.570067 6.832350 25 C 7.320047 5.580433 5.284995 5.210182 5.524699 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631827 3.688566 28 C 4.182573 4.690997 3.804189 4.784422 4.698674 29 C 4.496914 5.048155 4.346782 5.135736 5.139439 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559313 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157874 6.593405 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820026 34 H 4.350568 2.660071 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079453 5.685588 5.840669 4.953335 5.698096 37 H 8.528255 6.466953 6.754124 6.299305 7.053278 38 H 9.988675 8.252644 8.483762 8.258401 8.858908 39 H 8.540149 7.240197 6.881384 7.045738 7.166040 40 H 6.785500 5.114544 4.578936 4.582303 4.737125 41 H 3.852729 3.801178 2.722401 3.875237 3.838495 42 H 5.321140 6.093248 5.431090 6.189596 6.110978 43 H 4.874659 5.049288 4.694473 5.099544 5.381282 44 H 2.731128 1.090579 2.193337 2.813758 4.227906 45 H 3.310540 1.091154 2.181831 2.751614 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032364 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524917 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829047 6.574373 11.408202 7.713345 32 H 6.750062 7.912176 7.014556 8.774503 7.084401 33 H 5.677943 7.566270 7.154222 11.183170 8.003303 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747035 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569448 43 H 6.509403 8.763865 8.638428 13.543823 9.826005 44 H 3.362193 5.082799 4.954851 9.800179 6.064192 45 H 2.556705 3.870141 3.483915 8.044568 4.413736 46 H 2.756317 4.798899 4.170232 8.520045 5.051938 47 H 2.703363 4.533278 4.421757 9.433929 5.597706 48 H 3.435156 5.727176 5.397663 10.191039 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969139 9.001209 8.951524 7.851809 6.651560 27 C 8.629589 9.523769 9.272716 8.061645 6.992795 28 C 10.015894 10.908203 10.631947 9.400225 8.358331 29 C 10.781477 11.774900 11.625485 10.447687 9.322464 30 C 10.267545 11.364193 11.378697 10.293601 9.075444 31 C 8.911677 10.034858 10.111948 9.078058 7.825080 32 H 7.842181 8.271968 7.995013 7.245982 6.760593 33 H 9.008474 9.964289 10.021278 9.128888 8.081769 34 H 5.033267 5.923284 5.770248 4.663016 3.473493 35 H 6.797719 8.063966 8.383912 7.524649 6.151380 36 H 2.939975 4.261399 5.278705 5.289913 4.290119 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177822 8.955699 8.572885 7.310713 6.345537 42 H 11.860121 12.841130 12.662307 11.464755 10.363023 43 H 11.002503 12.152018 12.249441 11.209521 9.957835 44 H 7.009853 8.164837 8.485272 7.726506 6.497982 45 H 5.332693 6.430672 6.739303 6.041330 4.860179 46 H 6.416354 7.395327 7.257587 6.091049 4.863690 47 H 6.811932 7.961166 8.093212 7.110829 5.799068 48 H 7.819024 8.911514 8.890397 7.765939 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515597 5.422698 6.202828 6.990163 7.062983 33 H 3.023746 3.494094 3.862139 3.852092 3.419339 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272838 9.075237 10.448470 11.099850 10.460982 38 H 9.976812 10.542763 11.928124 12.766024 12.311007 39 H 8.078112 8.101666 9.384546 10.524619 10.513294 40 H 5.842173 6.070931 7.414455 8.425317 8.267189 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027124 45 H 3.453105 4.465716 5.684367 6.108044 5.412635 46 H 3.330246 3.685958 4.787268 5.492692 5.259211 47 H 4.009712 4.749340 5.680517 6.003726 5.435135 48 H 2.665281 3.207408 3.967528 4.284912 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375216 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969354 4.922941 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716047 8.491599 5.176625 5.218848 37 H 9.081405 8.303406 9.184912 5.562253 6.814870 38 H 10.966973 9.020349 10.801485 6.945593 8.936782 39 H 9.376414 7.299088 9.407888 4.962570 8.061067 40 H 7.074993 6.415071 7.504556 2.705041 5.604121 41 H 3.371173 5.063770 4.074922 3.175279 4.530896 42 H 3.392059 7.749080 4.614310 6.934010 6.070669 43 H 2.137670 7.868343 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689585 3.640505 2.568623 45 H 4.095214 4.609905 3.795318 2.551381 3.053845 46 H 4.260976 7.304634 6.152220 2.619820 3.063714 47 H 4.434543 8.526435 6.747282 3.867971 2.518159 48 H 3.081185 7.766453 5.620247 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324935 0.000000 38 H 4.727214 2.463013 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756826 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734830 9.995720 7.248849 5.381727 42 H 11.086742 12.184383 13.836702 11.499546 9.446298 43 H 9.712741 11.112629 13.068055 11.481087 9.189797 44 H 5.968995 7.012547 8.966062 8.252772 6.073900 45 H 4.769163 5.426166 7.242969 6.626404 4.572927 46 H 5.815107 6.862369 8.426550 6.310641 3.969458 47 H 5.433235 7.012674 8.901413 7.516281 5.117776 48 H 6.732367 8.112309 9.908608 8.019877 5.635965 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506313 0.000000 45 H 4.540443 7.163627 6.065946 1.773424 0.000000 46 H 3.524186 6.456846 6.094367 4.759446 4.398747 47 H 4.917293 6.927234 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593540239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049566024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000028 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2031 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2933 923. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 3 cycles NFock= 3 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 -0.000000210 -0.000003081 -0.000002052 2 9 -0.000000429 -0.000001533 -0.000000902 3 9 0.000002205 0.000002867 0.000001354 4 8 0.000000619 0.000000808 0.000000350 5 7 -0.000001970 0.000000833 0.000000787 6 7 -0.000002315 0.000001460 0.000001407 7 7 -0.000002864 0.000002341 0.000001948 8 7 0.000000333 -0.000000916 -0.000000636 9 7 0.000000055 0.000001757 0.000001140 10 6 -0.000002725 0.000002183 0.000002262 11 6 -0.000002479 0.000001116 0.000001467 12 6 -0.000001460 -0.000000451 0.000000072 13 6 0.000000205 -0.000000036 -0.000000171 14 6 0.000000728 -0.000001349 -0.000000919 15 6 0.000002386 -0.000001059 -0.000001199 16 6 0.000000379 -0.000001608 -0.000001220 17 6 -0.000000337 -0.000002693 -0.000001665 18 6 0.000000099 -0.000001535 -0.000000931 19 6 0.000000147 0.000001112 0.000000869 20 6 -0.000000027 -0.000000808 -0.000000474 21 6 -0.000000733 -0.000001215 -0.000000799 22 6 -0.000000792 -0.000000548 -0.000000198 23 6 -0.000000110 0.000000596 0.000000322 24 6 0.000000754 0.000000976 0.000000310 25 6 0.000000642 0.000000321 0.000000102 26 6 0.000000575 0.000000271 0.000000050 27 6 0.000001220 0.000001433 0.000000615 28 6 0.000001529 0.000001731 0.000000930 29 6 0.000001247 0.000001068 0.000000374 30 6 0.000000510 -0.000000034 -0.000000195 31 6 0.000000140 -0.000000450 -0.000000162 32 1 -0.000003009 0.000003089 0.000002662 33 1 -0.000002250 0.000000783 0.000001065 34 1 0.000000562 0.000000441 0.000000236 35 1 0.000000369 -0.000001954 -0.000001359 36 1 -0.000000738 -0.000003329 -0.000001963 37 1 -0.000001367 -0.000002078 -0.000001050 38 1 -0.000001310 -0.000000929 -0.000000297 39 1 0.000001363 0.000001810 0.000000909 40 1 0.000001323 0.000000642 0.000000134 41 1 0.000001485 0.000001994 0.000000928 42 1 0.000001445 0.000001397 0.000000575 43 1 0.000000199 -0.000000632 -0.000000480 44 1 -0.000001842 -0.000001008 -0.000000280 45 1 -0.000001733 -0.000000655 -0.000000039 46 1 0.000002740 -0.000000366 -0.000000867 47 1 0.000002776 -0.000001896 -0.000001857 48 1 0.000002666 -0.000000863 -0.000001153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003329 RMS 0.000001387 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 0.000000040 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= -6.87D-11 DEPred=-1.12D-11 R= 6.14D+00 Trust test= 6.14D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.69577045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 -0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 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2.09388 A59 2.09683 -0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-9.039928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981724 6.703363 2 9 0 -2.019127 10.795475 2.824706 3 9 0 2.458116 9.483335 0.049529 4 8 0 1.048859 8.394393 4.501523 5 7 0 1.084605 11.154929 5.098722 6 7 0 2.103596 10.869118 5.935400 7 7 0 2.711637 12.476451 4.463112 8 7 0 -0.528919 7.361612 6.475420 9 7 0 3.815433 4.270358 11.915543 10 6 0 3.051744 11.688499 5.515755 11 6 0 1.465369 12.105479 4.226611 12 6 0 -0.144993 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387787 8.320198 4.370312 15 6 0 -1.375309 7.097880 3.445198 16 6 0 -1.519083 7.872599 5.797875 17 6 0 -2.201534 7.295843 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017119 4.742021 11.213143 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089544 6.420110 10.051926 22 6 0 0.857739 5.856872 10.892160 23 6 0 2.035653 5.320760 10.350528 24 6 0 2.253381 5.355747 8.965933 25 6 0 1.296601 5.918258 8.134721 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200302 9.326772 2.029632 28 6 0 1.345778 9.805295 0.735368 29 6 0 0.387848 10.604202 0.126935 30 6 0 -0.755476 10.928778 0.851347 31 6 0 -0.898596 10.448953 2.144233 32 1 0 4.022038 11.722467 5.992457 33 1 0 0.810979 12.491651 3.458175 34 1 0 0.855569 7.946880 5.349864 35 1 0 -2.243421 8.954068 4.123284 36 1 0 -2.739599 7.103067 8.977560 37 1 0 -0.985830 6.854468 10.483510 38 1 0 0.697935 5.836730 11.965261 39 1 0 3.166169 4.940310 8.551261 40 1 0 1.456523 5.940774 7.062115 41 1 0 1.970603 8.710543 2.476552 42 1 0 0.536257 10.961499 -0.886370 43 1 0 -1.537081 11.549960 0.426747 44 1 0 -0.973302 11.057943 4.870497 45 1 0 -0.280343 10.077080 6.175393 46 1 0 -0.495809 6.482830 3.648751 47 1 0 -2.271326 6.491203 3.599226 48 1 0 -1.345523 7.410958 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890313 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412410 3.864389 5.493187 2.824620 0.000000 6 N 5.910256 5.165141 6.057190 3.048398 1.349096 7 N 7.602413 5.281116 5.338794 4.407891 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346034 9 N 9.345298 12.619927 13.031489 8.923524 10.065972 10 C 7.191936 5.809731 5.924083 3.986395 2.080445 11 C 6.560648 3.977834 5.030825 3.744492 1.345030 12 C 4.052730 3.006708 5.793417 2.422943 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744725 3.804172 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299906 9.521808 4.943126 5.870290 18 C 2.541923 6.308948 8.757194 4.029345 5.287236 19 C 8.184715 11.505388 12.141615 7.890482 9.068966 20 C 3.980243 7.582665 9.428238 4.687316 5.980280 21 C 4.700863 8.666015 10.766701 6.000060 6.952076 22 C 6.075454 9.886858 11.544482 6.878646 7.853967 23 C 6.760069 10.151440 11.118276 6.680706 7.907179 24 C 6.290419 9.249845 9.827571 5.533100 7.067664 25 C 4.973106 7.935840 8.912307 4.403719 6.056810 26 C 5.254104 2.376366 3.627589 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574776 29 C 7.847050 3.620509 2.355493 4.945424 5.050488 30 C 6.924629 2.347068 3.613778 4.796094 4.634353 31 C 5.592078 1.355991 4.072803 3.683832 3.627739 32 H 7.984313 6.884013 6.540485 4.705183 3.122399 33 H 6.735177 3.359731 4.835483 4.234701 2.133798 34 H 4.082472 4.770199 5.746513 0.978423 3.226005 35 H 2.858041 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211835 10.601493 6.004568 6.788777 37 H 4.427233 8.675052 11.297773 6.503499 7.195597 38 H 6.777359 10.748085 12.584936 7.897605 8.693797 39 H 7.115853 9.693487 9.665395 5.728356 7.407727 40 H 4.910986 7.321469 7.920182 3.569743 5.583963 41 H 6.562220 4.515097 2.593321 2.247237 3.692667 42 H 8.885880 4.508840 2.598926 5.990174 6.013271 43 H 7.365881 2.559652 4.513849 5.766150 5.371836 44 H 4.112566 2.312553 6.123378 3.364487 2.072793 45 H 3.470336 3.842729 6.736312 2.720303 2.045498 46 H 4.222266 4.647415 5.539233 2.601402 5.140878 47 H 3.518843 4.380668 6.627279 3.931908 5.938105 48 H 4.645735 3.477143 4.927390 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418637 6.380609 0.000000 9 N 9.068414 11.139886 7.617360 0.000000 10 C 1.321541 1.358161 5.697723 9.826969 0.000000 11 C 2.203606 1.321642 5.615924 11.226380 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269801 4.340615 2.936963 9.934407 4.233513 14 C 4.597417 5.838522 2.467392 10.020240 5.689194 15 C 5.703167 6.831420 3.157242 10.328863 6.705206 16 C 4.703386 6.393437 1.304071 8.880262 5.960968 17 C 5.984671 7.994713 2.304952 7.760334 7.305165 18 C 5.194359 7.310562 1.376132 6.856445 6.497378 19 C 8.138208 10.270232 6.471681 1.163244 8.984152 20 C 5.559812 7.790017 2.454844 5.389723 6.779434 21 C 6.445877 8.704064 3.724361 4.831496 7.628922 22 C 7.158508 9.412142 4.867715 3.508888 8.229657 23 C 7.090997 9.290992 5.075289 2.592341 8.059501 24 C 6.293157 8.437406 4.238790 3.509740 7.255677 25 C 5.477159 7.648068 2.858158 4.832671 6.575347 26 C 3.964578 4.233876 4.395560 11.256471 4.548120 27 C 4.295323 4.257516 5.159176 11.407781 4.599853 28 C 5.361561 4.785052 6.514160 12.717352 5.413767 29 C 6.062362 5.263814 7.187358 13.814383 6.108307 30 C 5.833133 5.240326 6.663798 13.698328 6.068674 31 C 4.854136 4.745707 5.331746 12.485015 5.339366 32 H 2.100448 2.150474 6.321512 9.521531 1.081605 33 H 3.231117 2.150031 6.100525 12.171421 3.146382 34 H 3.231083 4.974770 1.877824 8.086145 4.341707 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847949 8.886477 3.348828 7.721685 8.157814 37 H 6.807884 9.029018 4.065802 5.637417 8.021749 38 H 7.978724 10.218764 5.828274 3.489238 9.021072 39 H 6.566777 8.585627 4.881136 3.491242 7.400367 40 H 5.096741 7.144593 2.510970 5.648939 6.162167 41 H 4.079309 4.321761 4.904913 10.593073 4.390198 42 H 7.000116 5.970286 8.263761 14.812607 6.916893 43 H 6.638021 5.933147 7.425974 14.616238 6.853795 44 H 3.261437 3.969497 4.054148 10.892013 4.124919 45 H 2.523507 4.200100 2.743278 9.134699 3.759601 46 H 5.587950 6.846487 2.960306 9.582363 6.570374 47 H 6.615420 7.835778 3.473628 10.542386 7.682450 48 H 6.030449 6.810521 4.158381 11.272826 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160553 4.732100 4.781802 3.914735 4.692342 18 C 6.613921 4.330550 4.227247 3.662227 4.346128 19 C 10.268402 8.882166 8.852262 8.889931 9.229543 20 C 7.312349 5.297711 5.226335 4.916486 5.464770 21 C 8.287067 6.321760 6.462861 6.129968 6.764718 22 C 9.156628 7.397724 7.523690 7.324265 7.872982 23 C 9.157510 7.596261 7.556288 7.515288 7.904201 24 C 8.284988 6.770660 6.533838 6.570069 6.832344 25 C 7.320076 5.580450 5.285006 5.210185 5.524693 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552210 3.558087 2.529177 3.631829 3.688571 28 C 4.182574 4.690994 3.804189 4.784424 4.698680 29 C 4.496913 5.048153 4.346782 5.135738 5.139444 30 C 4.208228 4.366491 3.844374 4.425791 4.667766 31 C 3.559313 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522509 4.802873 5.820034 34 H 4.350576 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079443 5.685580 5.840667 4.953335 5.698099 37 H 8.528206 6.466914 6.754101 6.299296 7.053282 38 H 9.988637 8.252615 8.483744 8.258395 8.858911 39 H 8.540197 7.240225 6.881401 7.045743 7.166031 40 H 6.785555 5.114580 4.578961 4.582309 4.737114 41 H 3.852734 3.801176 2.722401 3.875239 3.838500 42 H 5.321139 6.093246 5.431090 6.189598 6.110983 43 H 4.874656 5.049287 4.694473 5.099544 5.381285 44 H 2.731124 1.090579 2.193336 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500798 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759971 2.451511 2.424577 25 C 4.148297 3.760355 2.481850 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756441 8.695975 29 C 6.577051 8.976824 8.524915 12.813362 9.496712 30 C 5.864424 8.200837 7.933888 12.644179 9.045524 31 C 4.513502 6.829043 6.574370 11.408200 7.713342 32 H 6.750064 7.912174 7.014556 8.774512 7.084404 33 H 5.677942 7.566260 7.154218 11.183173 8.003301 34 H 2.417685 4.136963 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694079 36 H 3.491738 1.081030 2.215281 6.611518 2.942009 37 H 4.824534 2.747041 2.727876 4.584583 2.163027 38 H 6.862695 5.078103 4.648514 2.672579 3.409082 39 H 6.175033 5.882357 4.631273 2.673416 3.409659 40 H 3.766229 4.026578 2.681055 4.593855 2.152745 41 H 4.889912 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763862 8.638425 13.543821 9.826003 44 H 3.362190 5.082790 4.954845 9.800177 6.064187 45 H 2.556703 3.870133 3.483909 8.044566 4.413732 46 H 2.756316 4.798901 4.170232 8.520041 5.051936 47 H 2.703365 4.533284 4.421760 9.433929 5.597709 48 H 3.435156 5.727179 5.397663 10.191035 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430904 1.402046 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969126 9.001197 8.951522 7.851818 6.651571 27 C 8.629576 9.523757 9.272715 8.061655 6.992807 28 C 10.015881 10.908192 10.631946 9.400235 8.358343 29 C 10.781464 11.774888 11.625483 10.447697 9.322475 30 C 10.267532 11.364181 11.378695 10.293610 9.075454 31 C 8.911663 10.034846 10.111946 9.078067 7.825089 32 H 7.842154 8.271945 7.995020 7.246021 6.760631 33 H 9.008447 9.964267 10.021279 9.128913 8.081795 34 H 5.033254 5.923274 5.770245 4.663024 3.473505 35 H 6.797714 8.063962 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412730 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177810 8.955688 8.572885 7.310724 6.345550 42 H 11.860108 12.841118 12.662306 11.464765 10.363034 43 H 11.002489 12.152006 12.249439 11.209530 9.957844 44 H 7.009830 8.164818 8.485270 7.726520 6.497997 45 H 5.332667 6.430651 6.739300 6.041346 4.860197 46 H 6.416356 7.395328 7.257583 6.091041 4.863681 47 H 6.811943 7.961175 8.093212 7.110821 5.799059 48 H 7.819024 8.911514 8.890393 7.765933 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515591 5.422687 6.202814 6.990150 7.062973 33 H 3.023754 3.494105 3.862150 3.852098 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101102 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272815 9.075215 10.448448 11.099827 10.460958 38 H 9.976794 10.542746 11.928105 12.766005 12.310989 39 H 8.078130 8.101687 9.384566 10.524638 10.513312 40 H 5.842196 6.070957 7.414480 8.425339 8.267210 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685966 4.787277 5.492700 5.259216 47 H 4.009713 4.749345 5.680522 6.003730 5.435137 48 H 2.665282 3.207411 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375210 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969357 4.922949 0.000000 35 H 2.821326 7.100269 4.720829 3.481762 0.000000 36 H 7.828064 8.716044 8.491587 5.176623 5.218849 37 H 9.081381 8.303356 9.184863 5.562233 6.814861 38 H 10.966955 9.020307 10.801448 6.945577 8.936776 39 H 9.376431 7.299153 9.407933 4.962587 8.061072 40 H 7.075014 6.415139 7.504606 2.705070 5.604128 41 H 3.371173 5.063759 4.074935 3.175281 4.530897 42 H 3.392059 7.749064 4.614316 6.934011 6.070670 43 H 2.137671 7.868334 3.948382 6.553170 4.571866 44 H 2.794453 5.162732 2.689579 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551381 3.053847 46 H 4.260979 7.304635 6.152231 2.619819 3.063715 47 H 4.434543 8.526435 6.747287 3.867971 2.518158 48 H 3.081187 7.766449 5.620255 3.720714 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324950 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734809 9.995703 7.248871 5.381755 42 H 11.086742 12.184360 13.836683 11.499566 9.446321 43 H 9.712739 11.112605 13.068036 11.481104 9.189816 44 H 5.968987 7.012508 8.966034 8.252797 6.073932 45 H 4.769154 5.426124 7.242939 6.626432 4.572965 46 H 5.815108 6.862373 8.426553 6.310630 3.969442 47 H 5.433243 7.012691 8.901426 7.516267 5.117756 48 H 6.732370 8.112310 9.908608 8.019869 5.635956 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524194 6.456854 6.094371 4.759445 4.398747 47 H 4.917298 6.927239 6.016207 4.914887 4.843466 48 H 3.562546 5.190042 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595684267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051709941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1318. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3096 1478. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000273 -0.000003105 -0.000001854 2 9 -0.000000516 -0.000001500 -0.000000870 3 9 0.000002216 0.000002845 0.000001378 4 8 0.000000690 0.000000781 0.000000427 5 7 -0.000002181 0.000000604 0.000001082 6 7 -0.000002243 0.000001420 0.000001445 7 7 -0.000002759 0.000002177 0.000002192 8 7 0.000000516 -0.000000945 -0.000000806 9 7 0.000000000 0.000001765 0.000001094 10 6 -0.000002787 0.000002419 0.000002019 11 6 -0.000002292 0.000001228 0.000001201 12 6 -0.000001394 -0.000000254 0.000000097 13 6 0.000000065 -0.000000179 -0.000000060 14 6 0.000000841 -0.000001175 -0.000001096 15 6 0.000002314 -0.000001106 -0.000001264 16 6 0.000000408 -0.000001730 -0.000001090 17 6 -0.000000466 -0.000002665 -0.000001622 18 6 -0.000000138 -0.000001429 -0.000001028 19 6 -0.000000014 0.000001246 0.000000746 20 6 -0.000000001 -0.000000800 -0.000000577 21 6 -0.000000785 -0.000001274 -0.000000479 22 6 -0.000000733 -0.000000618 -0.000000219 23 6 0.000000121 0.000000465 0.000000325 24 6 0.000000770 0.000000972 0.000000592 25 6 0.000000836 0.000000309 -0.000000020 26 6 0.000000509 0.000000279 0.000000072 27 6 0.000001230 0.000001360 0.000000676 28 6 0.000001533 0.000001830 0.000000683 29 6 0.000001136 0.000001067 0.000000483 30 6 0.000000513 -0.000000079 -0.000000084 31 6 0.000000257 -0.000000383 -0.000000495 32 1 -0.000003080 0.000003046 0.000002676 33 1 -0.000002326 0.000000823 0.000000977 34 1 0.000000556 0.000000494 0.000000109 35 1 0.000000384 -0.000001965 -0.000001358 36 1 -0.000000762 -0.000003290 -0.000002029 37 1 -0.000001378 -0.000002117 -0.000001060 38 1 -0.000001342 -0.000000944 -0.000000319 39 1 0.000001340 0.000001864 0.000000892 40 1 0.000001326 0.000000669 0.000000134 41 1 0.000001538 0.000001953 0.000000976 42 1 0.000001464 0.000001380 0.000000588 43 1 0.000000238 -0.000000658 -0.000000450 44 1 -0.000001852 -0.000001012 -0.000000200 45 1 -0.000001731 -0.000000688 -0.000000057 46 1 0.000002791 -0.000000367 -0.000000843 47 1 0.000002793 -0.000001865 -0.000001833 48 1 0.000002668 -0.000000850 -0.000001150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001388 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 0.000000041 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= 5.87D-11 DEPred=-9.04D-12 R=-6.49D+00 Trust test=-6.49D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.77985324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 -0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 -0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 -0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 -0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 -0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 -0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 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0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-9.526602D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981726 6.703365 2 9 0 -2.019125 10.795483 2.824707 3 9 0 2.458106 9.483318 0.049522 4 8 0 1.048858 8.394396 4.501524 5 7 0 1.084610 11.154929 5.098721 6 7 0 2.103597 10.869120 5.935405 7 7 0 2.711653 12.476438 4.463106 8 7 0 -0.528919 7.361618 6.475423 9 7 0 3.815435 4.270361 11.915543 10 6 0 3.051751 11.688492 5.515758 11 6 0 1.465384 12.105470 4.226603 12 6 0 -0.144990 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387789 8.320204 4.370315 15 6 0 -1.375314 7.097886 3.445201 16 6 0 -1.519083 7.872604 5.797878 17 6 0 -2.201536 7.295842 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017121 4.742024 11.213144 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089561 6.420077 10.051924 22 6 0 0.857724 5.856840 10.892158 23 6 0 2.035655 5.320763 10.350529 24 6 0 2.253398 5.355783 8.965938 25 6 0 1.296617 5.918294 8.134726 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200296 9.326766 2.029628 28 6 0 1.345771 9.805285 0.735362 29 6 0 0.387842 10.604194 0.126930 30 6 0 -0.755479 10.928777 0.851344 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022043 11.722459 5.992464 33 1 0 0.810999 12.491639 3.458161 34 1 0 0.855568 7.946884 5.349865 35 1 0 -2.243422 8.954075 4.123289 36 1 0 -2.739602 7.103065 8.977559 37 1 0 -0.985861 6.854406 10.483508 38 1 0 0.697906 5.836670 11.965256 39 1 0 3.166200 4.940374 8.551268 40 1 0 1.456552 5.940834 7.062122 41 1 0 1.970596 8.710535 2.476548 42 1 0 0.536250 10.961487 -0.886376 43 1 0 -1.537082 11.549959 0.426745 44 1 0 -0.973297 11.057950 4.870498 45 1 0 -0.280341 10.077086 6.175392 46 1 0 -0.495813 6.482836 3.648751 47 1 0 -2.271331 6.491210 3.599232 48 1 0 -1.345532 7.410964 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890318 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623641 4.241398 4.795003 0.000000 5 N 5.412416 3.864391 5.493194 2.824617 0.000000 6 N 5.910258 5.165143 6.057206 3.048401 1.349096 7 N 7.602419 5.281120 5.338799 4.407882 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619930 13.031490 8.923525 10.065970 10 C 7.191939 5.809734 5.924099 3.986392 2.080445 11 C 6.560656 3.977836 5.030823 3.744482 1.345030 12 C 4.052737 3.006708 5.793421 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744721 3.804173 5.649428 2.945058 5.024435 16 C 1.735699 4.199168 7.173286 2.923546 4.247552 17 C 1.715163 6.299911 9.521807 4.943128 5.870297 18 C 2.541923 6.308952 8.757193 4.029347 5.287239 19 C 8.184716 11.505391 12.141616 7.890484 9.068965 20 C 3.980243 7.582669 9.428238 4.687318 5.980281 21 C 4.700862 8.666030 10.766713 6.000074 6.952103 22 C 6.075454 9.886871 11.544493 6.878658 7.853989 23 C 6.760071 10.151443 11.118277 6.680708 7.907178 24 C 6.290422 9.249838 9.827559 5.533090 7.067639 25 C 4.973109 7.935832 8.912294 4.403706 6.056783 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602111 4.082693 1.345856 4.032708 4.574783 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924631 2.347068 3.613778 4.796094 4.634358 31 C 5.592082 1.355991 4.072803 3.683832 3.627742 32 H 7.984314 6.884016 6.540505 4.705182 3.122399 33 H 6.735188 3.359734 4.835471 4.234688 2.133798 34 H 4.082473 4.770200 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211840 10.601492 6.004570 6.788784 37 H 4.427232 8.675077 11.297794 6.503522 7.195644 38 H 6.777358 10.748103 12.584954 7.897622 8.693833 39 H 7.115856 9.693472 9.665372 5.728336 7.407684 40 H 4.910990 7.321451 7.920156 3.569713 5.583912 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013277 43 H 7.365884 2.559652 4.513849 5.766150 5.371841 44 H 4.112575 2.312554 6.123381 3.364487 2.072794 45 H 3.470342 3.842728 6.736315 2.720303 2.045497 46 H 4.222264 4.647414 5.539223 2.601402 5.140876 47 H 3.518836 4.380670 6.627272 3.931908 5.938105 48 H 4.645731 3.477142 4.927384 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380605 0.000000 9 N 9.068410 11.139876 7.617361 0.000000 10 C 1.321541 1.358160 5.697719 9.826960 0.000000 11 C 2.203607 1.321642 5.615922 11.226374 2.086229 12 C 2.429331 3.594723 3.342535 9.958030 3.465685 13 C 3.269804 4.340612 2.936964 9.934408 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831416 3.157243 10.328866 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984673 7.994718 2.304952 7.760336 7.305168 18 C 5.194360 7.310562 1.376132 6.856446 6.497377 19 C 8.138204 10.270223 6.471682 1.163244 8.984143 20 C 5.559811 7.790015 2.454844 5.389724 6.779431 21 C 6.445902 8.704091 3.724365 4.831495 7.628948 22 C 7.158530 9.412164 4.867718 3.508887 8.229678 23 C 7.090994 9.290985 5.075290 2.592341 8.059494 24 C 6.293127 8.437369 4.238788 3.509740 7.255640 25 C 5.477126 7.648031 2.858156 4.832671 6.575309 26 C 3.964585 4.233875 4.395561 11.256473 4.548125 27 C 4.295335 4.257517 5.159175 11.407782 4.599863 28 C 5.361575 4.785057 6.514159 12.717353 5.413780 29 C 6.062374 5.263822 7.187358 13.814385 6.108320 30 C 5.833142 5.240332 6.663799 13.698330 6.068683 31 C 4.854142 4.745711 5.331747 12.485017 5.339372 32 H 2.100447 2.150474 6.321507 9.521519 1.081604 33 H 3.231117 2.150031 6.100523 12.171416 3.146382 34 H 3.231083 4.974761 1.877824 8.086147 4.341702 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847952 8.886484 3.348829 7.721689 8.157818 37 H 6.807931 9.029069 4.065809 5.637416 8.021798 38 H 7.978760 10.218803 5.828279 3.489238 9.021110 39 H 6.566726 8.585565 4.881133 3.491243 7.400305 40 H 5.096681 7.144528 2.510964 5.648938 6.162100 41 H 4.079322 4.321759 4.904912 10.593073 4.390207 42 H 7.000129 5.970295 8.263760 14.812608 6.916907 43 H 6.638028 5.933155 7.425975 14.616240 6.853804 44 H 3.261435 3.969500 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743278 9.134701 3.759599 46 H 5.587952 6.846479 2.960309 9.582367 6.570372 47 H 6.615421 7.835775 3.473627 10.542387 7.682449 48 H 6.030454 6.810519 4.158383 11.272830 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501839 2.481118 17 C 7.160560 4.732107 4.781805 3.914735 4.692339 18 C 6.613924 4.330556 4.227250 3.662228 4.346127 19 C 10.268397 8.882168 8.852264 8.889933 9.229545 20 C 7.312350 5.297715 5.226337 4.916487 5.464771 21 C 8.287094 6.321784 6.462875 6.129973 6.764716 22 C 9.156651 7.397744 7.523702 7.324269 7.872980 23 C 9.157507 7.596264 7.556290 7.515289 7.904203 24 C 8.284958 6.770645 6.533828 6.570067 6.832350 25 C 7.320045 5.580433 5.284994 5.210182 5.524699 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631826 3.688566 28 C 4.182574 4.690997 3.804189 4.784422 4.698674 29 C 4.496915 5.048156 4.346782 5.135736 5.139439 30 C 4.208231 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820026 34 H 4.350567 2.660071 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079452 5.685587 5.840669 4.953335 5.698096 37 H 8.528255 6.466954 6.754125 6.299305 7.053278 38 H 9.988675 8.252644 8.483762 8.258401 8.858908 39 H 8.540146 7.240197 6.881384 7.045738 7.166040 40 H 6.785498 5.114543 4.578936 4.582303 4.737126 41 H 3.852728 3.801179 2.722401 3.875237 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874660 5.049288 4.694473 5.099544 5.381282 44 H 2.731128 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032364 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829047 6.574373 11.408202 7.713345 32 H 6.750061 7.912174 7.014553 8.774500 7.084399 33 H 5.677944 7.566270 7.154222 11.183169 8.003303 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747035 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593855 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763865 8.638428 13.543823 9.826005 44 H 3.362193 5.082799 4.954851 9.800180 6.064192 45 H 2.556704 3.870141 3.483915 8.044568 4.413736 46 H 2.756317 4.798899 4.170233 8.520045 5.051938 47 H 2.703363 4.533278 4.421757 9.433929 5.597706 48 H 3.435156 5.727176 5.397663 10.191039 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969139 9.001209 8.951524 7.851808 6.651560 27 C 8.629589 9.523769 9.272716 8.061644 6.992795 28 C 10.015894 10.908203 10.631947 9.400224 8.358331 29 C 10.781477 11.774900 11.625485 10.447687 9.322463 30 C 10.267546 11.364194 11.378697 10.293601 9.075444 31 C 8.911678 10.034859 10.111948 9.078058 7.825080 32 H 7.842179 8.271965 7.995010 7.245979 6.760590 33 H 9.008474 9.964289 10.021277 9.128886 8.081767 34 H 5.033267 5.923285 5.770248 4.663016 3.473493 35 H 6.797719 8.063967 8.383912 7.524649 6.151380 36 H 2.939975 4.261399 5.278705 5.289914 4.290119 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177822 8.955699 8.572885 7.310712 6.345537 42 H 11.860121 12.841130 12.662307 11.464755 10.363023 43 H 11.002504 12.152019 12.249441 11.209521 9.957835 44 H 7.009853 8.164838 8.485273 7.726506 6.497982 45 H 5.332693 6.430672 6.739303 6.041330 4.860179 46 H 6.416354 7.395327 7.257587 6.091049 4.863690 47 H 6.811932 7.961166 8.093212 7.110829 5.799068 48 H 7.819024 8.911515 8.890397 7.765939 6.489645 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422699 6.202830 6.990166 7.062985 33 H 3.023745 3.494093 3.862139 3.852092 3.419340 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272838 9.075237 10.448471 11.099850 10.460982 38 H 9.976812 10.542763 11.928124 12.766024 12.311008 39 H 8.078111 8.101666 9.384545 10.524618 10.513294 40 H 5.842172 6.070930 7.414455 8.425316 8.267189 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027124 45 H 3.453105 4.465716 5.684368 6.108044 5.412635 46 H 3.330246 3.685958 4.787268 5.492692 5.259211 47 H 4.009712 4.749340 5.680516 6.003725 5.435135 48 H 2.665281 3.207408 3.967528 4.284912 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375217 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969353 4.922940 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828067 8.716045 8.491600 5.176625 5.218848 37 H 9.081405 8.303404 9.184912 5.562254 6.814871 38 H 10.966973 9.020346 10.801485 6.945593 8.936782 39 H 9.376414 7.299084 9.407886 4.962570 8.061067 40 H 7.074993 6.415068 7.504554 2.705040 5.604121 41 H 3.371173 5.063771 4.074921 3.175279 4.530896 42 H 3.392059 7.749082 4.614310 6.934010 6.070669 43 H 2.137670 7.868345 3.948383 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568624 45 H 4.095214 4.609905 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152219 2.619820 3.063714 47 H 4.434543 8.526434 6.747282 3.867971 2.518159 48 H 3.081185 7.766453 5.620247 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324935 0.000000 38 H 4.727214 2.463013 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756826 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734830 9.995720 7.248848 5.381726 42 H 11.086742 12.184384 13.836702 11.499546 9.446298 43 H 9.712741 11.112630 13.068056 11.481086 9.189797 44 H 5.968995 7.012548 8.966063 8.252772 6.073900 45 H 4.769162 5.426167 7.242970 6.626404 4.572927 46 H 5.815107 6.862369 8.426550 6.310641 3.969458 47 H 5.433236 7.012674 8.901413 7.516281 5.117776 48 H 6.732367 8.112309 9.908608 8.019877 5.635965 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506313 0.000000 45 H 4.540443 7.163627 6.065946 1.773424 0.000000 46 H 3.524185 6.456845 6.094367 4.759446 4.398747 47 H 4.917293 6.927234 6.016207 4.914888 4.843464 48 H 3.562543 5.190036 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593550873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049576669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1844. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3592 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000183 -0.000003094 -0.000002041 2 9 -0.000000443 -0.000001532 -0.000000885 3 9 0.000002201 0.000002868 0.000001358 4 8 0.000000612 0.000000806 0.000000341 5 7 -0.000001984 0.000000785 0.000000818 6 7 -0.000002295 0.000001442 0.000001435 7 7 -0.000002859 0.000002256 0.000002044 8 7 0.000000376 -0.000000910 -0.000000679 9 7 0.000000093 0.000001734 0.000001175 10 6 -0.000002720 0.000002264 0.000002176 11 6 -0.000002455 0.000001197 0.000001407 12 6 -0.000001471 -0.000000452 0.000000076 13 6 0.000000223 -0.000000063 -0.000000159 14 6 0.000000733 -0.000001357 -0.000000928 15 6 0.000002386 -0.000001048 -0.000001188 16 6 0.000000348 -0.000001594 -0.000001220 17 6 -0.000000414 -0.000002663 -0.000001680 18 6 0.000000070 -0.000001534 -0.000000930 19 6 -0.000000143 0.000001283 0.000000614 20 6 0.000000004 -0.000000823 -0.000000441 21 6 -0.000000752 -0.000001217 -0.000000710 22 6 -0.000000599 -0.000000642 -0.000000273 23 6 0.000000011 0.000000527 0.000000417 24 6 0.000000742 0.000000962 0.000000540 25 6 0.000000726 0.000000284 0.000000067 26 6 0.000000551 0.000000283 0.000000060 27 6 0.000001239 0.000001431 0.000000601 28 6 0.000001530 0.000001734 0.000000926 29 6 0.000001241 0.000001071 0.000000383 30 6 0.000000518 -0.000000039 -0.000000195 31 6 0.000000157 -0.000000454 -0.000000190 32 1 -0.000003024 0.000003076 0.000002667 33 1 -0.000002272 0.000000778 0.000001054 34 1 0.000000560 0.000000443 0.000000240 35 1 0.000000370 -0.000001952 -0.000001357 36 1 -0.000000724 -0.000003335 -0.000001956 37 1 -0.000001378 -0.000002064 -0.000001064 38 1 -0.000001333 -0.000000907 -0.000000328 39 1 0.000001322 0.000001825 0.000000888 40 1 0.000001304 0.000000645 0.000000116 41 1 0.000001482 0.000001995 0.000000928 42 1 0.000001448 0.000001396 0.000000574 43 1 0.000000198 -0.000000631 -0.000000481 44 1 -0.000001844 -0.000001002 -0.000000287 45 1 -0.000001731 -0.000000643 -0.000000036 46 1 0.000002740 -0.000000367 -0.000000868 47 1 0.000002777 -0.000001898 -0.000001859 48 1 0.000002666 -0.000000863 -0.000001155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000001387 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 0.000000040 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= -9.37D-11 DEPred=-9.53D-12 R= 9.83D+00 Trust test= 9.83D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.34797389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 -0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 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 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.204849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981725 6.703363 2 9 0 -2.019128 10.795474 2.824705 3 9 0 2.458118 9.483338 0.049531 4 8 0 1.048859 8.394393 4.501524 5 7 0 1.084603 11.154928 5.098722 6 7 0 2.103594 10.869117 5.935401 7 7 0 2.711636 12.476451 4.463114 8 7 0 -0.528919 7.361611 6.475420 9 7 0 3.815433 4.270358 11.915541 10 6 0 3.051743 11.688498 5.515757 11 6 0 1.465368 12.105480 4.226612 12 6 0 -0.144995 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387787 8.320197 4.370311 15 6 0 -1.375308 7.097879 3.445198 16 6 0 -1.519083 7.872598 5.797874 17 6 0 -2.201533 7.295844 8.059983 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017119 4.742021 11.213142 20 6 0 0.112479 6.452949 8.663843 21 6 0 -0.089542 6.420115 10.051926 22 6 0 0.857742 5.856877 10.892160 23 6 0 2.035654 5.320761 10.350527 24 6 0 2.253379 5.355742 8.965932 25 6 0 1.296598 5.918254 8.134720 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200303 9.326773 2.029632 28 6 0 1.345780 9.805296 0.735369 29 6 0 0.387849 10.604203 0.126936 30 6 0 -0.755476 10.928778 0.851347 31 6 0 -0.898597 10.448952 2.144233 32 1 0 4.022036 11.722466 5.992460 33 1 0 0.810978 12.491652 3.458176 34 1 0 0.855569 7.946879 5.349864 35 1 0 -2.243422 8.954066 4.123284 36 1 0 -2.739598 7.103069 8.977560 37 1 0 -0.985825 6.854477 10.483511 38 1 0 0.697941 5.836739 11.965261 39 1 0 3.166165 4.940302 8.551259 40 1 0 1.456518 5.940766 7.062113 41 1 0 1.970604 8.710545 2.476553 42 1 0 0.536259 10.961500 -0.886369 43 1 0 -1.537081 11.549959 0.426747 44 1 0 -0.973303 11.057942 4.870497 45 1 0 -0.280345 10.077079 6.175392 46 1 0 -0.495808 6.482829 3.648751 47 1 0 -2.271325 6.491202 3.599225 48 1 0 -1.345522 7.410957 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412408 3.864390 5.493186 2.824620 0.000000 6 N 5.910254 5.165142 6.057189 3.048398 1.349096 7 N 7.602411 5.281117 5.338794 4.407891 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346033 9 N 9.345298 12.619927 13.031488 8.923523 10.065970 10 C 7.191934 5.809732 5.924083 3.986394 2.080445 11 C 6.560647 3.977835 5.030824 3.744492 1.345030 12 C 4.052728 3.006708 5.793417 2.422943 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744726 3.804172 5.649436 2.945057 5.024436 16 C 1.735699 4.199164 7.173288 2.923546 4.247550 17 C 1.715163 6.299906 9.521808 4.943125 5.870288 18 C 2.541923 6.308947 8.757194 4.029344 5.287234 19 C 8.184714 11.505388 12.141614 7.890481 9.068965 20 C 3.980243 7.582665 9.428238 4.687315 5.980278 21 C 4.700863 8.666014 10.766699 6.000058 6.952071 22 C 6.075454 9.886857 11.544480 6.878644 7.853962 23 C 6.760069 10.151440 11.118275 6.680705 7.907178 24 C 6.290419 9.249847 9.827572 5.533101 7.067666 25 C 4.973106 7.935841 8.912308 4.403721 6.056813 26 C 5.254104 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574776 29 C 7.847050 3.620509 2.355493 4.945424 5.050488 30 C 6.924629 2.347068 3.613778 4.796094 4.634354 31 C 5.592078 1.355991 4.072803 3.683832 3.627739 32 H 7.984310 6.884014 6.540485 4.705183 3.122399 33 H 6.735176 3.359733 4.835482 4.234701 2.133798 34 H 4.082472 4.770200 5.746513 0.978423 3.226005 35 H 2.858041 2.264376 6.243402 3.360864 4.107435 36 H 2.451464 7.211835 10.601493 6.004567 6.788775 37 H 4.427233 8.675049 11.297770 6.503495 7.195589 38 H 6.777360 10.748083 12.584933 7.897602 8.693791 39 H 7.115853 9.693489 9.665397 5.728359 7.407732 40 H 4.910985 7.321471 7.920185 3.569747 5.583969 41 H 6.562220 4.515097 2.593321 2.247237 3.692666 42 H 8.885880 4.508840 2.598926 5.990174 6.013270 43 H 7.365881 2.559652 4.513849 5.766150 5.371837 44 H 4.112565 2.312553 6.123377 3.364487 2.072793 45 H 3.470333 3.842728 6.736312 2.720304 2.045498 46 H 4.222267 4.647414 5.539235 2.601402 5.140878 47 H 3.518845 4.380667 6.627280 3.931908 5.938105 48 H 4.645736 3.477142 4.927392 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380609 0.000000 9 N 9.068412 11.139884 7.617360 0.000000 10 C 1.321541 1.358160 5.697722 9.826966 0.000000 11 C 2.203606 1.321642 5.615924 11.226378 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269801 4.340615 2.936963 9.934406 4.233513 14 C 4.597417 5.838522 2.467392 10.020239 5.689194 15 C 5.703167 6.831421 3.157242 10.328862 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984668 7.994710 2.304952 7.760334 7.305162 18 C 5.194357 7.310560 1.376132 6.856445 6.497376 19 C 8.138205 10.270229 6.471681 1.163244 8.984149 20 C 5.559810 7.790015 2.454844 5.389723 6.779432 21 C 6.445870 8.704058 3.724361 4.831495 7.628916 22 C 7.158502 9.412136 4.867715 3.508887 8.229650 23 C 7.090995 9.290990 5.075289 2.592341 8.059498 24 C 6.293160 8.437409 4.238790 3.509739 7.255680 25 C 5.477161 7.648070 2.858159 4.832670 6.575349 26 C 3.964578 4.233876 4.395560 11.256470 4.548120 27 C 4.295322 4.257516 5.159176 11.407780 4.599853 28 C 5.361561 4.785052 6.514160 12.717350 5.413767 29 C 6.062362 5.263815 7.187358 13.814382 6.108308 30 C 5.833133 5.240327 6.663798 13.698327 6.068675 31 C 4.854137 4.745708 5.331746 12.485014 5.339366 32 H 2.100448 2.150474 6.321511 9.521528 1.081604 33 H 3.231117 2.150031 6.100525 12.171419 3.146382 34 H 3.231083 4.974770 1.877823 8.086144 4.341706 35 H 5.084067 6.088948 3.317827 10.925480 6.120038 36 H 6.847946 8.886474 3.348828 7.721685 8.157810 37 H 6.807874 9.029009 4.065802 5.637417 8.021739 38 H 7.978716 10.218755 5.828274 3.489238 9.021062 39 H 6.566782 8.585632 4.881137 3.491242 7.400373 40 H 5.096748 7.144600 2.510971 5.648938 6.162174 41 H 4.079308 4.321760 4.904913 10.593071 4.390197 42 H 7.000116 5.970287 8.263761 14.812606 6.916893 43 H 6.638021 5.933148 7.425974 14.616237 6.853796 44 H 3.261437 3.969497 4.054148 10.892013 4.124919 45 H 2.523507 4.200100 2.743278 9.134699 3.759601 46 H 5.587950 6.846488 2.960306 9.582361 6.570374 47 H 6.615420 7.835778 3.473628 10.542385 7.682450 48 H 6.030449 6.810521 4.158380 11.272825 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322341 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505848 1.501838 2.481118 17 C 7.160550 4.732099 4.781801 3.914735 4.692342 18 C 6.613920 4.330549 4.227247 3.662227 4.346128 19 C 10.268400 8.882165 8.852261 8.889931 9.229542 20 C 7.312348 5.297711 5.226334 4.916486 5.464770 21 C 8.287062 6.321757 6.462859 6.129967 6.764719 22 C 9.156624 7.397722 7.523688 7.324264 7.872982 23 C 9.157509 7.596261 7.556287 7.515287 7.904200 24 C 8.284990 6.770662 6.533839 6.570069 6.832343 25 C 7.320079 5.580453 5.285007 5.210185 5.524692 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552210 3.558087 2.529177 3.631829 3.688572 28 C 4.182574 4.690993 3.804189 4.784424 4.698681 29 C 4.496913 5.048153 4.346782 5.135738 5.139445 30 C 4.208229 4.366491 3.844374 4.425791 4.667766 31 C 3.559314 3.092207 2.557135 3.118707 3.626218 32 H 3.130729 4.452781 5.157873 6.593405 7.550276 33 H 1.080671 2.848672 3.522510 4.802874 5.820035 34 H 4.350576 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746272 2.170260 1.093125 2.158437 36 H 8.079440 5.685578 5.840666 4.953336 5.698100 37 H 8.528198 6.466908 6.754097 6.299295 7.053283 38 H 9.988630 8.252610 8.483742 8.258395 8.858911 39 H 8.540202 7.240229 6.881404 7.045743 7.166030 40 H 6.785561 5.114585 4.578964 4.582310 4.737112 41 H 3.852734 3.801176 2.722401 3.875240 3.838501 42 H 5.321139 6.093245 5.431090 6.189598 6.110984 43 H 4.874657 5.049287 4.694473 5.099544 5.381285 44 H 2.731124 1.090579 2.193336 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982837 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769086 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726756 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717017 3.032367 2.500798 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942771 3.759971 2.451511 2.424577 25 C 4.148298 3.760355 2.481850 3.717579 1.402858 26 C 3.850555 6.217556 5.716514 10.204961 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877231 11.756439 8.695975 29 C 6.577051 8.976824 8.524915 12.813361 9.496712 30 C 5.864424 8.200837 7.933888 12.644178 9.045524 31 C 4.513502 6.829043 6.574370 11.408199 7.713342 32 H 6.750063 7.912171 7.014554 8.774508 7.084401 33 H 5.677942 7.566258 7.154217 11.183172 8.003300 34 H 2.417685 4.136963 3.113550 7.022922 3.710319 35 H 2.120965 4.271891 4.332028 9.781651 5.694079 36 H 3.491738 1.081029 2.215281 6.611517 2.942009 37 H 4.824534 2.747042 2.727876 4.584582 2.163027 38 H 6.862695 5.078104 4.648515 2.672579 3.409081 39 H 6.175033 5.882356 4.631273 2.673415 3.409659 40 H 3.766229 4.026577 2.681055 4.593855 2.152745 41 H 4.889912 7.112158 6.239023 9.652583 6.843386 42 H 7.644923 10.048370 9.604957 13.828766 10.569446 43 H 6.509402 8.763862 8.638425 13.543820 9.826002 44 H 3.362190 5.082790 4.954845 9.800177 6.064187 45 H 2.556703 3.870131 3.483908 8.044566 4.413731 46 H 2.756316 4.798901 4.170232 8.520039 5.051936 47 H 2.703365 4.533286 4.421761 9.433928 5.597709 48 H 3.435156 5.727179 5.397663 10.191034 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969124 9.001195 8.951521 7.851819 6.651572 27 C 8.629574 9.523755 9.272714 8.061656 6.992808 28 C 10.015879 10.908189 10.631945 9.400236 8.358344 29 C 10.781462 11.774886 11.625482 10.447698 9.322476 30 C 10.267530 11.364179 11.378694 10.293611 9.075455 31 C 8.911662 10.034844 10.111945 9.078068 7.825091 32 H 7.842147 8.271937 7.995017 7.246024 6.760634 33 H 9.008442 9.964263 10.021278 9.128916 8.081798 34 H 5.033252 5.923272 5.770245 4.663026 3.473507 35 H 6.797713 8.063962 8.383910 7.524652 6.151384 36 H 2.939981 4.261401 5.278701 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177808 8.955686 8.572884 7.310725 6.345552 42 H 11.860106 12.841116 12.662305 11.464766 10.363035 43 H 11.002488 12.152005 12.249439 11.209531 9.957846 44 H 7.009828 8.164816 8.485270 7.726522 6.498000 45 H 5.332664 6.430649 6.739300 6.041349 4.860200 46 H 6.416356 7.395328 7.257582 6.091039 4.863680 47 H 6.811944 7.961176 8.093212 7.110820 5.799057 48 H 7.819025 8.911514 8.890392 7.765932 6.489638 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515591 5.422686 6.202813 6.990150 7.062974 33 H 3.023755 3.494105 3.862150 3.852099 3.419344 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271916 8.291042 9.587808 10.018604 9.198268 37 H 8.272811 9.075212 10.448445 11.099823 10.460955 38 H 9.976791 10.542743 11.928102 12.766002 12.310986 39 H 8.078132 8.101689 9.384568 10.524640 10.513314 40 H 5.842199 6.070960 7.414483 8.425342 8.267213 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973917 4.903728 4.955803 4.027120 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685967 4.787278 5.492701 5.259217 47 H 4.009713 4.749345 5.680523 6.003731 5.435138 48 H 2.665282 3.207412 3.967534 4.284918 3.887970 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969356 4.922950 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828064 8.716040 8.491585 5.176622 5.218849 37 H 9.081378 8.303345 9.184856 5.562230 6.814860 38 H 10.966952 9.020297 10.801441 6.945575 8.936775 39 H 9.376433 7.299159 9.407938 4.962589 8.061073 40 H 7.075017 6.415146 7.504612 2.705074 5.604128 41 H 3.371173 5.063758 4.074934 3.175281 4.530898 42 H 3.392059 7.749065 4.614316 6.934011 6.070670 43 H 2.137671 7.868335 3.948383 6.553170 4.571866 44 H 2.794452 5.162732 2.689579 3.640505 2.568623 45 H 4.095213 4.609907 3.795314 2.551382 3.053846 46 H 4.260980 7.304634 6.152232 2.619818 3.063715 47 H 4.434543 8.526435 6.747288 3.867971 2.518158 48 H 3.081187 7.766449 5.620256 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324952 0.000000 38 H 4.727221 2.463015 0.000000 39 H 6.303755 4.963536 4.307103 0.000000 40 H 4.756814 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734806 9.995700 7.248873 5.381758 42 H 11.086741 12.184357 13.836680 11.499568 9.446324 43 H 9.712738 11.112602 13.068034 11.481106 9.189819 44 H 5.968986 7.012503 8.966030 8.252801 6.073937 45 H 4.769152 5.426118 7.242935 6.626437 4.572971 46 H 5.815109 6.862374 8.426553 6.310627 3.969440 47 H 5.433245 7.012694 8.901428 7.516264 5.117753 48 H 6.732371 8.112311 9.908608 8.019868 5.635955 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952276 4.506311 0.000000 45 H 4.540441 7.163625 6.065944 1.773425 0.000000 46 H 3.524195 6.456855 6.094372 4.759445 4.398747 47 H 4.917299 6.927239 6.016208 4.914887 4.843466 48 H 3.562547 5.190043 4.588582 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596525082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052550738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1826. Iteration 1 A*A^-1 deviation from orthogonality is 4.48D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1826. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2502 512. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000286 -0.000003091 -0.000001882 2 9 -0.000000513 -0.000001500 -0.000000874 3 9 0.000002211 0.000002846 0.000001382 4 8 0.000000689 0.000000794 0.000000424 5 7 -0.000002116 0.000000669 0.000001049 6 7 -0.000002267 0.000001402 0.000001447 7 7 -0.000002815 0.000002205 0.000002124 8 7 0.000000487 -0.000000967 -0.000000729 9 7 0.000000033 0.000001743 0.000001124 10 6 -0.000002780 0.000002381 0.000002076 11 6 -0.000002340 0.000001201 0.000001194 12 6 -0.000001388 -0.000000231 0.000000101 13 6 0.000000052 -0.000000185 -0.000000064 14 6 0.000000850 -0.000001167 -0.000001090 15 6 0.000002302 -0.000001119 -0.000001274 16 6 0.000000383 -0.000001729 -0.000001096 17 6 -0.000000359 -0.000002688 -0.000001642 18 6 -0.000000104 -0.000001451 -0.000000982 19 6 0.000000093 0.000001187 0.000000840 20 6 -0.000000038 -0.000000772 -0.000000629 21 6 -0.000000775 -0.000001276 -0.000000528 22 6 -0.000000860 -0.000000555 -0.000000180 23 6 0.000000084 0.000000482 0.000000304 24 6 0.000000766 0.000000986 0.000000446 25 6 0.000000783 0.000000336 -0.000000007 26 6 0.000000537 0.000000267 0.000000058 27 6 0.000001219 0.000001362 0.000000680 28 6 0.000001534 0.000001826 0.000000688 29 6 0.000001157 0.000001059 0.000000474 30 6 0.000000502 -0.000000069 -0.000000089 31 6 0.000000245 -0.000000388 -0.000000472 32 1 -0.000003056 0.000003049 0.000002687 33 1 -0.000002292 0.000000810 0.000001011 34 1 0.000000555 0.000000492 0.000000108 35 1 0.000000389 -0.000001962 -0.000001360 36 1 -0.000000771 -0.000003288 -0.000002026 37 1 -0.000001374 -0.000002124 -0.000001057 38 1 -0.000001337 -0.000000950 -0.000000308 39 1 0.000001360 0.000001857 0.000000892 40 1 0.000001332 0.000000665 0.000000150 41 1 0.000001533 0.000001956 0.000000973 42 1 0.000001463 0.000001381 0.000000586 43 1 0.000000233 -0.000000654 -0.000000451 44 1 -0.000001850 -0.000001024 -0.000000191 45 1 -0.000001732 -0.000000692 -0.000000062 46 1 0.000002795 -0.000000366 -0.000000841 47 1 0.000002798 -0.000001860 -0.000001832 48 1 0.000002668 -0.000000849 -0.000001149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001388 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 0.000000038 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= 9.28D-11 DEPred=-1.20D-11 R=-7.70D+00 Trust test=-7.70D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.96654767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13816 D30 0.93810 -0.00000 0.00000 -0.00000 -0.00000 0.93809 D31 3.06082 0.00000 0.00000 -0.00000 -0.00000 3.06082 D32 -1.10928 -0.00000 0.00000 -0.00000 -0.00000 -1.10928 D33 3.05992 -0.00000 0.00000 -0.00000 -0.00000 3.05992 D34 -1.10054 0.00000 0.00000 -0.00000 -0.00000 -1.10054 D35 1.01254 -0.00000 0.00000 -0.00000 -0.00000 1.01254 D36 -1.12491 -0.00000 0.00000 -0.00000 -0.00000 -1.12491 D37 0.99782 0.00000 0.00000 -0.00000 -0.00000 0.99782 D38 3.11090 0.00000 0.00000 -0.00000 -0.00000 3.11090 D39 -1.03829 0.00000 0.00000 -0.00000 -0.00000 -1.03830 D40 1.08110 -0.00000 0.00000 -0.00000 -0.00000 1.08110 D41 -3.13605 0.00000 0.00000 -0.00000 -0.00000 -3.13605 D42 3.13007 0.00000 0.00000 -0.00000 -0.00000 3.13007 D43 -1.03372 -0.00000 0.00000 -0.00000 -0.00000 -1.03372 D44 1.03232 0.00000 0.00000 -0.00000 -0.00000 1.03232 D45 1.03411 -0.00000 0.00000 -0.00000 -0.00000 1.03411 D46 -3.12968 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D47 -1.06364 -0.00000 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0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-1.093726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981727 6.703366 2 9 0 -2.019125 10.795483 2.824707 3 9 0 2.458107 9.483319 0.049522 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084610 11.154929 5.098721 6 7 0 2.103596 10.869121 5.935405 7 7 0 2.711652 12.476439 4.463106 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270359 11.915543 10 6 0 3.051750 11.688494 5.515758 11 6 0 1.465383 12.105471 4.226603 12 6 0 -0.144991 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375314 7.097886 3.445201 16 6 0 -1.519083 7.872604 5.797878 17 6 0 -2.201535 7.295843 8.059984 18 6 0 -0.887851 7.036261 7.763465 19 6 0 3.017120 4.742023 11.213143 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089560 6.420078 10.051925 22 6 0 0.857725 5.856841 10.892158 23 6 0 2.035655 5.320762 10.350528 24 6 0 2.253397 5.355781 8.965937 25 6 0 1.296616 5.918291 8.134725 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200297 9.326766 2.029629 28 6 0 1.345772 9.805285 0.735363 29 6 0 0.387843 10.604194 0.126931 30 6 0 -0.755479 10.928776 0.851344 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022042 11.722461 5.992464 33 1 0 0.810998 12.491640 3.458161 34 1 0 0.855568 7.946884 5.349865 35 1 0 -2.243422 8.954075 4.123289 36 1 0 -2.739602 7.103067 8.977560 37 1 0 -0.985859 6.854410 10.483509 38 1 0 0.697908 5.836674 11.965256 39 1 0 3.166197 4.940369 8.551267 40 1 0 1.456550 5.940830 7.062122 41 1 0 1.970597 8.710536 2.476549 42 1 0 0.536250 10.961487 -0.886376 43 1 0 -1.537082 11.549959 0.426745 44 1 0 -0.973298 11.057950 4.870498 45 1 0 -0.280341 10.077085 6.175392 46 1 0 -0.495813 6.482836 3.648752 47 1 0 -2.271330 6.491209 3.599232 48 1 0 -1.345531 7.410963 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623641 4.241398 4.795003 0.000000 5 N 5.412415 3.864390 5.493194 2.824617 0.000000 6 N 5.910257 5.165143 6.057205 3.048401 1.349096 7 N 7.602417 5.281119 5.338799 4.407882 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619930 13.031490 8.923525 10.065971 10 C 7.191938 5.809734 5.924098 3.986392 2.080445 11 C 6.560655 3.977836 5.030823 3.744482 1.345030 12 C 4.052736 3.006708 5.793420 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744722 3.804173 5.649428 2.945058 5.024435 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299911 9.521807 4.943128 5.870296 18 C 2.541923 6.308951 8.757193 4.029347 5.287239 19 C 8.184716 11.505391 12.141615 7.890484 9.068965 20 C 3.980243 7.582669 9.428238 4.687317 5.980282 21 C 4.700862 8.666029 10.766712 6.000073 6.952102 22 C 6.075454 9.886871 11.544492 6.878657 7.853988 23 C 6.760071 10.151444 11.118277 6.680708 7.907179 24 C 6.290422 9.249839 9.827560 5.533090 7.067641 25 C 4.973109 7.935833 8.912295 4.403707 6.056786 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574783 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924631 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984313 6.884016 6.540504 4.705182 3.122399 33 H 6.735187 3.359734 4.835471 4.234688 2.133798 34 H 4.082473 4.770200 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788783 37 H 4.427232 8.675076 11.297793 6.503520 7.195641 38 H 6.777358 10.748103 12.584953 7.897621 8.693831 39 H 7.115856 9.693473 9.665373 5.728337 7.407688 40 H 4.910990 7.321452 7.920157 3.569715 5.583915 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013277 43 H 7.365883 2.559652 4.513849 5.766150 5.371841 44 H 4.112574 2.312554 6.123382 3.364487 2.072794 45 H 3.470341 3.842728 6.736314 2.720303 2.045497 46 H 4.222265 4.647414 5.539223 2.601402 5.140876 47 H 3.518837 4.380670 6.627272 3.931908 5.938105 48 H 4.645732 3.477142 4.927385 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380605 0.000000 9 N 9.068412 11.139878 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203607 1.321642 5.615922 11.226376 2.086229 12 C 2.429331 3.594723 3.342535 9.958030 3.465685 13 C 3.269804 4.340612 2.936964 9.934408 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831416 3.157243 10.328865 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984672 7.994717 2.304952 7.760336 7.305167 18 C 5.194360 7.310562 1.376132 6.856446 6.497377 19 C 8.138205 10.270224 6.471682 1.163244 8.984145 20 C 5.559812 7.790015 2.454844 5.389724 6.779432 21 C 6.445901 8.704090 3.724365 4.831495 7.628947 22 C 7.158529 9.412163 4.867718 3.508887 8.229678 23 C 7.090995 9.290986 5.075290 2.592341 8.059495 24 C 6.293130 8.437373 4.238788 3.509740 7.255643 25 C 5.477129 7.648033 2.858156 4.832671 6.575312 26 C 3.964585 4.233875 4.395561 11.256473 4.548125 27 C 4.295334 4.257517 5.159175 11.407782 4.599862 28 C 5.361575 4.785056 6.514159 12.717353 5.413780 29 C 6.062373 5.263821 7.187358 13.814385 6.108319 30 C 5.833142 5.240332 6.663799 13.698330 6.068683 31 C 4.854142 4.745710 5.331748 12.485017 5.339371 32 H 2.100447 2.150474 6.321508 9.521521 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231084 4.974762 1.877824 8.086147 4.341702 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847951 8.886483 3.348829 7.721689 8.157816 37 H 6.807928 9.029066 4.065809 5.637416 8.021795 38 H 7.978759 10.218801 5.828278 3.489238 9.021109 39 H 6.566730 8.585570 4.881133 3.491243 7.400310 40 H 5.096686 7.144532 2.510964 5.648938 6.162105 41 H 4.079321 4.321759 4.904912 10.593073 4.390207 42 H 7.000129 5.970294 8.263760 14.812608 6.916906 43 H 6.638028 5.933154 7.425975 14.616240 6.853804 44 H 3.261435 3.969500 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743279 9.134701 3.759599 46 H 5.587952 6.846479 2.960308 9.582366 6.570372 47 H 6.615421 7.835775 3.473626 10.542386 7.682449 48 H 6.030454 6.810519 4.158382 11.272829 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501839 2.481118 17 C 7.160559 4.732106 4.781804 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268398 8.882168 8.852264 8.889933 9.229545 20 C 7.312350 5.297715 5.226337 4.916487 5.464770 21 C 8.287093 6.321783 6.462875 6.129972 6.764716 22 C 9.156650 7.397743 7.523701 7.324269 7.872980 23 C 9.157508 7.596264 7.556290 7.515289 7.904203 24 C 8.284961 6.770646 6.533829 6.570067 6.832350 25 C 7.320047 5.580434 5.284995 5.210182 5.524698 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631827 3.688566 28 C 4.182573 4.690997 3.804189 4.784422 4.698674 29 C 4.496914 5.048156 4.346782 5.135736 5.139439 30 C 4.208231 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820026 34 H 4.350567 2.660071 1.921380 2.476193 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079451 5.685586 5.840669 4.953335 5.698096 37 H 8.528253 6.466951 6.754124 6.299304 7.053278 38 H 9.988673 8.252643 8.483761 8.258401 8.858908 39 H 8.540150 7.240199 6.881385 7.045738 7.166038 40 H 6.785502 5.114546 4.578938 4.582303 4.737124 41 H 3.852728 3.801178 2.722401 3.875237 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874660 5.049288 4.694473 5.099544 5.381282 44 H 2.731128 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032364 2.500799 3.716956 1.403091 22 C 5.971952 4.410330 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574373 11.408202 7.713345 32 H 6.750061 7.912174 7.014554 8.774502 7.084400 33 H 5.677943 7.566269 7.154222 11.183170 8.003303 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763865 8.638428 13.543823 9.826005 44 H 3.362193 5.082798 4.954851 9.800180 6.064192 45 H 2.556704 3.870140 3.483914 8.044568 4.413736 46 H 2.756317 4.798900 4.170232 8.520044 5.051938 47 H 2.703363 4.533278 4.421757 9.433928 5.597706 48 H 3.435156 5.727176 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969139 9.001208 8.951524 7.851809 6.651560 27 C 8.629588 9.523768 9.272716 8.061645 6.992795 28 C 10.015893 10.908202 10.631947 9.400225 8.358331 29 C 10.781477 11.774900 11.625485 10.447688 9.322464 30 C 10.267545 11.364193 11.378697 10.293601 9.075445 31 C 8.911677 10.034858 10.111948 9.078059 7.825081 32 H 7.842178 8.271965 7.995012 7.245983 6.760593 33 H 9.008473 9.964288 10.021278 9.128888 8.081769 34 H 5.033266 5.923284 5.770248 4.663016 3.473494 35 H 6.797719 8.063966 8.383912 7.524649 6.151380 36 H 2.939975 4.261399 5.278705 5.289913 4.290119 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177821 8.955698 8.572885 7.310713 6.345537 42 H 11.860120 12.841130 12.662307 11.464755 10.363023 43 H 11.002503 12.152018 12.249442 11.209522 9.957836 44 H 7.009852 8.164837 8.485273 7.726508 6.497983 45 H 5.332692 6.430671 6.739303 6.041332 4.860180 46 H 6.416354 7.395327 7.257586 6.091048 4.863689 47 H 6.811932 7.961166 8.093211 7.110828 5.799066 48 H 7.819024 8.911514 8.890396 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422699 6.202830 6.990165 7.062984 33 H 3.023745 3.494093 3.862139 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271918 8.291043 9.587808 10.018605 9.198270 37 H 8.272837 9.075236 10.448469 11.099849 10.460981 38 H 9.976811 10.542762 11.928123 12.766023 12.311007 39 H 8.078112 8.101667 9.384546 10.524619 10.513295 40 H 5.842174 6.070932 7.414456 8.425317 8.267190 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955807 4.027124 45 H 3.453105 4.465716 5.684368 6.108044 5.412635 46 H 3.330246 3.685958 4.787268 5.492692 5.259211 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967528 4.284912 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375217 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969353 4.922940 0.000000 35 H 2.821327 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716044 8.491598 5.176625 5.218848 37 H 9.081404 8.303402 9.184910 5.562252 6.814870 38 H 10.966972 9.020344 10.801483 6.945592 8.936782 39 H 9.376415 7.299090 9.407889 4.962571 8.061067 40 H 7.074994 6.415073 7.504557 2.705042 5.604121 41 H 3.371173 5.063771 4.074921 3.175279 4.530896 42 H 3.392059 7.749081 4.614310 6.934010 6.070669 43 H 2.137670 7.868344 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568624 45 H 4.095214 4.609905 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152220 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620247 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324936 0.000000 38 H 4.727214 2.463013 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756825 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734829 9.995719 7.248849 5.381728 42 H 11.086742 12.184382 13.836701 11.499547 9.446299 43 H 9.712741 11.112629 13.068055 11.481087 9.189798 44 H 5.968994 7.012546 8.966061 8.252774 6.073902 45 H 4.769161 5.426165 7.242968 6.626406 4.572930 46 H 5.815107 6.862369 8.426550 6.310640 3.969457 47 H 5.433237 7.012675 8.901413 7.516279 5.117774 48 H 6.732367 8.112309 9.908607 8.019876 5.635964 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506314 0.000000 45 H 4.540443 7.163627 6.065946 1.773424 0.000000 46 H 3.524186 6.456846 6.094367 4.759446 4.398747 47 H 4.917293 6.927234 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593731389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049757170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2770 396. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2502 512. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000144 -0.000003098 -0.000002067 2 9 -0.000000441 -0.000001531 -0.000000886 3 9 0.000002186 0.000002873 0.000001363 4 8 0.000000621 0.000000802 0.000000337 5 7 -0.000002056 0.000000819 0.000000742 6 7 -0.000002244 0.000001417 0.000001500 7 7 -0.000002920 0.000002220 0.000002053 8 7 0.000000372 -0.000000900 -0.000000703 9 7 0.000000031 0.000001771 0.000001119 10 6 -0.000002691 0.000002302 0.000002141 11 6 -0.000002367 0.000001227 0.000001425 12 6 -0.000001498 -0.000000488 0.000000072 13 6 0.000000220 -0.000000064 -0.000000160 14 6 0.000000718 -0.000001367 -0.000000887 15 6 0.000002389 -0.000001047 -0.000001185 16 6 0.000000301 -0.000001564 -0.000001264 17 6 -0.000000408 -0.000002664 -0.000001682 18 6 0.000000096 -0.000001568 -0.000000847 19 6 0.000000184 0.000001089 0.000000901 20 6 0.000000001 -0.000000824 -0.000000430 21 6 -0.000000752 -0.000001204 -0.000000813 22 6 -0.000000793 -0.000000550 -0.000000210 23 6 -0.000000121 0.000000603 0.000000310 24 6 0.000000762 0.000000975 0.000000317 25 6 0.000000642 0.000000321 0.000000090 26 6 0.000000585 0.000000275 0.000000051 27 6 0.000001238 0.000001440 0.000000585 28 6 0.000001536 0.000001720 0.000000949 29 6 0.000001264 0.000001061 0.000000374 30 6 0.000000516 -0.000000028 -0.000000219 31 6 0.000000133 -0.000000454 -0.000000151 32 1 -0.000003038 0.000003071 0.000002665 33 1 -0.000002271 0.000000768 0.000001065 34 1 0.000000564 0.000000442 0.000000247 35 1 0.000000374 -0.000001955 -0.000001357 36 1 -0.000000727 -0.000003335 -0.000001953 37 1 -0.000001361 -0.000002075 -0.000001054 38 1 -0.000001308 -0.000000926 -0.000000284 39 1 0.000001368 0.000001802 0.000000906 40 1 0.000001320 0.000000640 0.000000123 41 1 0.000001475 0.000002000 0.000000926 42 1 0.000001444 0.000001398 0.000000573 43 1 0.000000192 -0.000000627 -0.000000482 44 1 -0.000001844 -0.000000995 -0.000000292 45 1 -0.000001730 -0.000000646 -0.000000024 46 1 0.000002737 -0.000000367 -0.000000870 47 1 0.000002779 -0.000001896 -0.000001860 48 1 0.000002666 -0.000000864 -0.000001155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000001387 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 0.000000043 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= -4.55D-11 DEPred=-1.09D-11 R= 4.16D+00 Trust test= 4.16D+00 RLast= 6.98D-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 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.34673196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-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 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 -0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 -0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 -0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 -0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D11 3.13875 0.00000 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-0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-1.137048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703363 2 9 0 -2.019128 10.795474 2.824705 3 9 0 2.458119 9.483338 0.049531 4 8 0 1.048859 8.394393 4.501524 5 7 0 1.084603 11.154929 5.098722 6 7 0 2.103594 10.869119 5.935400 7 7 0 2.711635 12.476453 4.463113 8 7 0 -0.528919 7.361611 6.475420 9 7 0 3.815433 4.270355 11.915541 10 6 0 3.051742 11.688500 5.515756 11 6 0 1.465367 12.105481 4.226612 12 6 0 -0.144994 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387787 8.320197 4.370312 15 6 0 -1.375308 7.097879 3.445198 16 6 0 -1.519083 7.872598 5.797874 17 6 0 -2.201533 7.295845 8.059983 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017118 4.742019 11.213142 20 6 0 0.112479 6.452948 8.663844 21 6 0 -0.089541 6.420115 10.051926 22 6 0 0.857742 5.856877 10.892160 23 6 0 2.035653 5.320759 10.350527 24 6 0 2.253378 5.355740 8.965931 25 6 0 1.296598 5.918252 8.134720 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200303 9.326773 2.029632 28 6 0 1.345780 9.805296 0.735369 29 6 0 0.387849 10.604203 0.126936 30 6 0 -0.755475 10.928778 0.851347 31 6 0 -0.898596 10.448952 2.144233 32 1 0 4.022035 11.722469 5.992458 33 1 0 0.810976 12.491652 3.458175 34 1 0 0.855569 7.946879 5.349865 35 1 0 -2.243421 8.954066 4.123283 36 1 0 -2.739598 7.103070 8.977561 37 1 0 -0.985825 6.854478 10.483511 38 1 0 0.697941 5.836739 11.965261 39 1 0 3.166163 4.940299 8.551259 40 1 0 1.456517 5.940764 7.062113 41 1 0 1.970604 8.710545 2.476553 42 1 0 0.536259 10.961500 -0.886369 43 1 0 -1.537081 11.549959 0.426747 44 1 0 -0.973304 11.057942 4.870497 45 1 0 -0.280345 10.077080 6.175393 46 1 0 -0.495807 6.482829 3.648752 47 1 0 -2.271324 6.491201 3.599225 48 1 0 -1.345521 7.410956 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890311 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412408 3.864389 5.493186 2.824620 0.000000 6 N 5.910254 5.165141 6.057188 3.048398 1.349096 7 N 7.602410 5.281116 5.338793 4.407892 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346034 9 N 9.345298 12.619927 13.031488 8.923523 10.065973 10 C 7.191934 5.809731 5.924081 3.986395 2.080445 11 C 6.560646 3.977834 5.030824 3.744492 1.345030 12 C 4.052728 3.006708 5.793417 2.422943 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744726 3.804172 5.649436 2.945057 5.024436 16 C 1.735699 4.199164 7.173288 2.923546 4.247551 17 C 1.715163 6.299905 9.521807 4.943125 5.870288 18 C 2.541923 6.308947 8.757194 4.029344 5.287235 19 C 8.184715 11.505388 12.141614 7.890482 9.068967 20 C 3.980243 7.582665 9.428238 4.687315 5.980279 21 C 4.700863 8.666014 10.766699 6.000058 6.952072 22 C 6.075454 9.886857 11.544480 6.878644 7.853963 23 C 6.760069 10.151440 11.118276 6.680705 7.907180 24 C 6.290419 9.249847 9.827572 5.533101 7.067668 25 C 4.973106 7.935841 8.912308 4.403721 6.056815 26 C 5.254103 2.376366 3.627589 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574776 29 C 7.847049 3.620509 2.355493 4.945424 5.050487 30 C 6.924628 2.347068 3.613778 4.796094 4.634353 31 C 5.592078 1.355991 4.072803 3.683832 3.627739 32 H 7.984310 6.884013 6.540483 4.705183 3.122399 33 H 6.735175 3.359732 4.835482 4.234701 2.133798 34 H 4.082472 4.770200 5.746513 0.978423 3.226006 35 H 2.858041 2.264375 6.243402 3.360864 4.107435 36 H 2.451464 7.211834 10.601493 6.004567 6.788775 37 H 4.427233 8.675049 11.297769 6.503495 7.195589 38 H 6.777360 10.748083 12.584933 7.897602 8.693792 39 H 7.115853 9.693489 9.665397 5.728359 7.407735 40 H 4.910985 7.321471 7.920186 3.569748 5.583972 41 H 6.562220 4.515097 2.593321 2.247237 3.692666 42 H 8.885880 4.508840 2.598926 5.990174 6.013270 43 H 7.365880 2.559652 4.513849 5.766150 5.371836 44 H 4.112564 2.312553 6.123377 3.364487 2.072793 45 H 3.470333 3.842729 6.736311 2.720304 2.045498 46 H 4.222267 4.647415 5.539235 2.601402 5.140878 47 H 3.518845 4.380667 6.627280 3.931908 5.938105 48 H 4.645737 3.477143 4.927391 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418638 6.380610 0.000000 9 N 9.068416 11.139888 7.617360 0.000000 10 C 1.321541 1.358160 5.697724 9.826971 0.000000 11 C 2.203607 1.321642 5.615925 11.226381 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269801 4.340615 2.936963 9.934406 4.233513 14 C 4.597417 5.838522 2.467392 10.020239 5.689194 15 C 5.703167 6.831421 3.157241 10.328862 6.705206 16 C 4.703386 6.393437 1.304071 8.880262 5.960968 17 C 5.984668 7.994710 2.304952 7.760335 7.305163 18 C 5.194359 7.310561 1.376132 6.856445 6.497378 19 C 8.138209 10.270233 6.471681 1.163244 8.984153 20 C 5.559812 7.790017 2.454844 5.389723 6.779434 21 C 6.445872 8.704060 3.724361 4.831496 7.628918 22 C 7.158504 9.412138 4.867715 3.508888 8.229653 23 C 7.090998 9.290993 5.075289 2.592341 8.059502 24 C 6.293163 8.437412 4.238790 3.509740 7.255684 25 C 5.477164 7.648073 2.858159 4.832670 6.575353 26 C 3.964577 4.233875 4.395560 11.256471 4.548120 27 C 4.295321 4.257515 5.159176 11.407780 4.599852 28 C 5.361560 4.785051 6.514160 12.717351 5.413766 29 C 6.062361 5.263813 7.187358 13.814383 6.108306 30 C 5.833132 5.240325 6.663798 13.698328 6.068673 31 C 4.854136 4.745707 5.331746 12.485015 5.339365 32 H 2.100448 2.150474 6.321513 9.521534 1.081604 33 H 3.231117 2.150031 6.100525 12.171422 3.146382 34 H 3.231084 4.974771 1.877824 8.086144 4.341707 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847946 8.886474 3.348828 7.721685 8.157811 37 H 6.807875 9.029009 4.065802 5.637417 8.021740 38 H 7.978718 10.218757 5.828274 3.489238 9.021065 39 H 6.566786 8.585636 4.881137 3.491242 7.400378 40 H 5.096751 7.144603 2.510970 5.648939 6.162178 41 H 4.079308 4.321760 4.904913 10.593072 4.390197 42 H 7.000115 5.970285 8.263761 14.812606 6.916892 43 H 6.638020 5.933146 7.425974 14.616238 6.853794 44 H 3.261437 3.969497 4.054148 10.892014 4.124919 45 H 2.523507 4.200100 2.743278 9.134700 3.759601 46 H 5.587950 6.846488 2.960305 9.582360 6.570375 47 H 6.615420 7.835778 3.473627 10.542385 7.682450 48 H 6.030449 6.810521 4.158380 11.272824 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322341 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505848 1.501838 2.481118 17 C 7.160550 4.732098 4.781801 3.914735 4.692343 18 C 6.613921 4.330549 4.227247 3.662227 4.346128 19 C 10.268403 8.882166 8.852262 8.889931 9.229541 20 C 7.312349 5.297711 5.226334 4.916486 5.464769 21 C 8.287063 6.321757 6.462859 6.129967 6.764718 22 C 9.156625 7.397722 7.523688 7.324264 7.872981 23 C 9.157511 7.596262 7.556288 7.515287 7.904200 24 C 8.284993 6.770663 6.533839 6.570069 6.832342 25 C 7.320081 5.580453 5.285007 5.210185 5.524691 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552210 3.558087 2.529177 3.631829 3.688572 28 C 4.182574 4.690993 3.804189 4.784424 4.698681 29 C 4.496912 5.048153 4.346782 5.135738 5.139445 30 C 4.208228 4.366491 3.844374 4.425791 4.667767 31 C 3.559313 3.092207 2.557135 3.118707 3.626218 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522510 4.802873 5.820034 34 H 4.350576 2.660071 1.921381 2.476194 3.053746 35 H 4.867977 2.746272 2.170260 1.093125 2.158437 36 H 8.079440 5.685578 5.840666 4.953336 5.698101 37 H 8.528198 6.466908 6.754097 6.299295 7.053282 38 H 9.988632 8.252611 8.483742 8.258395 8.858911 39 H 8.540205 7.240230 6.881404 7.045743 7.166029 40 H 6.785564 5.114586 4.578965 4.582310 4.737111 41 H 3.852734 3.801176 2.722401 3.875240 3.838501 42 H 5.321138 6.093245 5.431090 6.189598 6.110984 43 H 4.874655 5.049287 4.694473 5.099544 5.381285 44 H 2.731124 1.090579 2.193336 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982837 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717017 3.032367 2.500798 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942771 3.759971 2.451511 2.424577 25 C 4.148297 3.760355 2.481850 3.717580 1.402858 26 C 3.850555 6.217556 5.716514 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516498 7.877231 11.756440 8.695975 29 C 6.577051 8.976824 8.524915 12.813361 9.496712 30 C 5.864424 8.200836 7.933888 12.644179 9.045524 31 C 4.513502 6.829043 6.574369 11.408200 7.713342 32 H 6.750064 7.912172 7.014556 8.774513 7.084404 33 H 5.677942 7.566258 7.154217 11.183174 8.003301 34 H 2.417685 4.136963 3.113550 7.022923 3.710319 35 H 2.120965 4.271891 4.332028 9.781652 5.694079 36 H 3.491738 1.081030 2.215281 6.611518 2.942009 37 H 4.824534 2.747042 2.727876 4.584583 2.163027 38 H 6.862695 5.078104 4.648515 2.672579 3.409082 39 H 6.175033 5.882356 4.631273 2.673416 3.409659 40 H 3.766229 4.026577 2.681055 4.593855 2.152745 41 H 4.889912 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048370 9.604957 13.828766 10.569446 43 H 6.509402 8.763861 8.638425 13.543821 9.826002 44 H 3.362189 5.082788 4.954844 9.800178 6.064187 45 H 2.556703 3.870130 3.483908 8.044567 4.413731 46 H 2.756316 4.798902 4.170231 8.520039 5.051935 47 H 2.703365 4.533286 4.421761 9.433928 5.597709 48 H 3.435156 5.727180 5.397663 10.191034 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430904 1.402046 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969123 9.001195 8.951522 7.851819 6.651572 27 C 8.629574 9.523755 9.272715 8.061657 6.992809 28 C 10.015879 10.908189 10.631945 9.400236 8.358344 29 C 10.781462 11.774886 11.625483 10.447698 9.322476 30 C 10.267530 11.364180 11.378695 10.293611 9.075456 31 C 8.911661 10.034844 10.111945 9.078068 7.825091 32 H 7.842149 8.271941 7.995021 7.246029 6.760638 33 H 9.008443 9.964264 10.021280 9.128918 8.081799 34 H 5.033252 5.923272 5.770245 4.663026 3.473507 35 H 6.797713 8.063962 8.383910 7.524652 6.151384 36 H 2.939981 4.261401 5.278702 5.289906 4.290110 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412730 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177808 8.955686 8.572884 7.310725 6.345552 42 H 11.860106 12.841116 12.662305 11.464766 10.363036 43 H 11.002488 12.152005 12.249439 11.209531 9.957846 44 H 7.009827 8.164816 8.485270 7.726523 6.498000 45 H 5.332664 6.430649 6.739301 6.041349 4.860201 46 H 6.416356 7.395328 7.257581 6.091038 4.863679 47 H 6.811944 7.961176 8.093211 7.110818 5.799056 48 H 7.819024 8.911513 8.890392 7.765931 6.489637 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515591 5.422686 6.202812 6.990148 7.062972 33 H 3.023755 3.494106 3.862149 3.852098 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101102 36 H 7.271915 8.291042 9.587808 10.018604 9.198268 37 H 8.272811 9.075211 10.448444 11.099823 10.460955 38 H 9.976791 10.542743 11.928102 12.766002 12.310986 39 H 8.078132 8.101689 9.384569 10.524640 10.513314 40 H 5.842199 6.070961 7.414483 8.425343 8.267213 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903728 4.955804 4.027121 45 H 3.453104 4.465714 5.684365 6.108042 5.412634 46 H 3.330251 3.685967 4.787278 5.492701 5.259217 47 H 4.009713 4.749345 5.680523 6.003731 5.435138 48 H 2.665282 3.207412 3.967534 4.284918 3.887970 31 32 33 34 35 31 C 0.000000 32 H 6.375210 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969357 4.922950 0.000000 35 H 2.821326 7.100269 4.720829 3.481762 0.000000 36 H 7.828064 8.716041 8.491584 5.176622 5.218849 37 H 9.081377 8.303347 9.184856 5.562230 6.814860 38 H 10.966952 9.020300 10.801442 6.945575 8.936775 39 H 9.376434 7.299165 9.407940 4.962590 8.061073 40 H 7.075017 6.415151 7.504614 2.705075 5.604128 41 H 3.371173 5.063758 4.074935 3.175281 4.530898 42 H 3.392059 7.749063 4.614315 6.934011 6.070670 43 H 2.137671 7.868333 3.948382 6.553170 4.571866 44 H 2.794453 5.162732 2.689579 3.640505 2.568622 45 H 4.095213 4.609908 3.795315 2.551382 3.053847 46 H 4.260980 7.304635 6.152232 2.619818 3.063715 47 H 4.434543 8.526435 6.747287 3.867971 2.518158 48 H 3.081187 7.766449 5.620256 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324952 0.000000 38 H 4.727221 2.463015 0.000000 39 H 6.303755 4.963536 4.307103 0.000000 40 H 4.756814 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734806 9.995700 7.248873 5.381759 42 H 11.086741 12.184357 13.836680 11.499569 9.446324 43 H 9.712738 11.112602 13.068034 11.481106 9.189819 44 H 5.968984 7.012502 8.966030 8.252802 6.073937 45 H 4.769151 5.426117 7.242935 6.626437 4.572971 46 H 5.815110 6.862374 8.426553 6.310626 3.969438 47 H 5.433246 7.012694 8.901428 7.516263 5.117751 48 H 6.732372 8.112311 9.908608 8.019867 5.635954 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952276 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524195 6.456855 6.094372 4.759445 4.398747 47 H 4.917299 6.927240 6.016208 4.914886 4.843466 48 H 3.562546 5.190043 4.588582 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596177876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052203513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3015 2482. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000329 -0.000003090 -0.000001857 2 9 -0.000000508 -0.000001501 -0.000000880 3 9 0.000002221 0.000002842 0.000001375 4 8 0.000000681 0.000000796 0.000000421 5 7 -0.000002080 0.000000632 0.000001099 6 7 -0.000002298 0.000001433 0.000001391 7 7 -0.000002755 0.000002252 0.000002115 8 7 0.000000497 -0.000000977 -0.000000705 9 7 0.000000032 0.000001744 0.000001123 10 6 -0.000002806 0.000002331 0.000002110 11 6 -0.000002396 0.000001165 0.000001202 12 6 -0.000001369 -0.000000214 0.000000105 13 6 0.000000069 -0.000000165 -0.000000062 14 6 0.000000854 -0.000001166 -0.000001117 15 6 0.000002308 -0.000001119 -0.000001277 16 6 0.000000436 -0.000001757 -0.000001046 17 6 -0.000000372 -0.000002691 -0.000001631 18 6 -0.000000120 -0.000001413 -0.000001084 19 6 -0.000000030 0.000001258 0.000000731 20 6 -0.000000029 -0.000000780 -0.000000620 21 6 -0.000000762 -0.000001285 -0.000000501 22 6 -0.000000753 -0.000000608 -0.000000202 23 6 0.000000101 0.000000474 0.000000318 24 6 0.000000765 0.000000977 0.000000558 25 6 0.000000814 0.000000319 0.000000001 26 6 0.000000503 0.000000279 0.000000067 27 6 0.000001214 0.000001357 0.000000696 28 6 0.000001538 0.000001833 0.000000668 29 6 0.000001126 0.000001071 0.000000483 30 6 0.000000508 -0.000000079 -0.000000074 31 6 0.000000265 -0.000000388 -0.000000494 32 1 -0.000003046 0.000003055 0.000002686 33 1 -0.000002304 0.000000822 0.000000988 34 1 0.000000546 0.000000493 0.000000107 35 1 0.000000381 -0.000001961 -0.000001362 36 1 -0.000000771 -0.000003286 -0.000002031 37 1 -0.000001384 -0.000002120 -0.000001055 38 1 -0.000001339 -0.000000949 -0.000000328 39 1 0.000001341 0.000001868 0.000000897 40 1 0.000001330 0.000000669 0.000000149 41 1 0.000001541 0.000001950 0.000000977 42 1 0.000001465 0.000001379 0.000000587 43 1 0.000000241 -0.000000659 -0.000000449 44 1 -0.000001848 -0.000001026 -0.000000192 45 1 -0.000001732 -0.000000689 -0.000000072 46 1 0.000002793 -0.000000365 -0.000000839 47 1 0.000002791 -0.000001864 -0.000001830 48 1 0.000002667 -0.000000848 -0.000001149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001388 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 0.000000042 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= 4.77D-11 DEPred=-1.14D-11 R=-4.20D+00 Trust test=-4.20D+00 RLast= 7.02D-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 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.47037578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882632D-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 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.223325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981727 6.703366 2 9 0 -2.019125 10.795483 2.824707 3 9 0 2.458106 9.483319 0.049522 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084610 11.154929 5.098721 6 7 0 2.103596 10.869121 5.935406 7 7 0 2.711653 12.476438 4.463106 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815435 4.270360 11.915543 10 6 0 3.051750 11.688493 5.515758 11 6 0 1.465383 12.105470 4.226603 12 6 0 -0.144991 10.402898 5.142850 13 6 0 -0.085087 9.167215 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375314 7.097886 3.445201 16 6 0 -1.519083 7.872604 5.797878 17 6 0 -2.201535 7.295843 8.059984 18 6 0 -0.887851 7.036261 7.763465 19 6 0 3.017120 4.742023 11.213144 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089561 6.420077 10.051924 22 6 0 0.857724 5.856840 10.892158 23 6 0 2.035655 5.320762 10.350528 24 6 0 2.253398 5.355782 8.965937 25 6 0 1.296617 5.918293 8.134726 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200296 9.326766 2.029628 28 6 0 1.345771 9.805285 0.735363 29 6 0 0.387842 10.604194 0.126930 30 6 0 -0.755479 10.928776 0.851344 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022042 11.722460 5.992465 33 1 0 0.810999 12.491639 3.458160 34 1 0 0.855568 7.946884 5.349865 35 1 0 -2.243422 8.954075 4.123289 36 1 0 -2.739602 7.103067 8.977560 37 1 0 -0.985860 6.854407 10.483508 38 1 0 0.697907 5.836671 11.965256 39 1 0 3.166199 4.940372 8.551267 40 1 0 1.456552 5.940833 7.062122 41 1 0 1.970596 8.710536 2.476549 42 1 0 0.536250 10.961486 -0.886376 43 1 0 -1.537083 11.549959 0.426745 44 1 0 -0.973298 11.057950 4.870498 45 1 0 -0.280341 10.077086 6.175392 46 1 0 -0.495813 6.482836 3.648752 47 1 0 -2.271330 6.491209 3.599232 48 1 0 -1.345531 7.410963 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241398 4.795003 0.000000 5 N 5.412415 3.864391 5.493194 2.824617 0.000000 6 N 5.910257 5.165143 6.057207 3.048401 1.349096 7 N 7.602418 5.281120 5.338799 4.407882 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619930 13.031490 8.923526 10.065971 10 C 7.191938 5.809734 5.924099 3.986392 2.080445 11 C 6.560655 3.977836 5.030823 3.744481 1.345030 12 C 4.052736 3.006708 5.793421 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900253 2.441304 3.831318 15 C 3.744722 3.804173 5.649428 2.945058 5.024435 16 C 1.735699 4.199168 7.173286 2.923546 4.247552 17 C 1.715163 6.299911 9.521807 4.943128 5.870296 18 C 2.541923 6.308952 8.757193 4.029347 5.287239 19 C 8.184716 11.505391 12.141616 7.890484 9.068965 20 C 3.980243 7.582669 9.428238 4.687318 5.980281 21 C 4.700862 8.666030 10.766713 6.000074 6.952102 22 C 6.075454 9.886871 11.544493 6.878657 7.853989 23 C 6.760071 10.151444 11.118277 6.680708 7.907179 24 C 6.290422 9.249839 9.827559 5.533090 7.067640 25 C 4.973109 7.935832 8.912294 4.403707 6.056784 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574783 29 C 7.847050 3.620508 2.355493 4.945423 5.050495 30 C 6.924631 2.347068 3.613778 4.796094 4.634359 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984313 6.884016 6.540506 4.705181 3.122399 33 H 6.735187 3.359734 4.835470 4.234687 2.133798 34 H 4.082473 4.770199 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788783 37 H 4.427232 8.675077 11.297794 6.503521 7.195643 38 H 6.777358 10.748103 12.584954 7.897622 8.693832 39 H 7.115856 9.693472 9.665373 5.728337 7.407686 40 H 4.910990 7.321451 7.920156 3.569714 5.583913 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013278 43 H 7.365883 2.559652 4.513849 5.766150 5.371841 44 H 4.112574 2.312554 6.123382 3.364487 2.072794 45 H 3.470341 3.842728 6.736315 2.720303 2.045497 46 H 4.222265 4.647414 5.539222 2.601402 5.140876 47 H 3.518837 4.380670 6.627271 3.931908 5.938104 48 H 4.645732 3.477142 4.927384 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380605 0.000000 9 N 9.068411 11.139877 7.617361 0.000000 10 C 1.321541 1.358160 5.697719 9.826961 0.000000 11 C 2.203607 1.321642 5.615922 11.226375 2.086229 12 C 2.429331 3.594723 3.342535 9.958030 3.465684 13 C 3.269804 4.340611 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703170 6.831416 3.157243 10.328866 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984672 7.994717 2.304952 7.760336 7.305167 18 C 5.194360 7.310562 1.376132 6.856446 6.497377 19 C 8.138204 10.270223 6.471682 1.163244 8.984144 20 C 5.559811 7.790015 2.454844 5.389724 6.779431 21 C 6.445902 8.704090 3.724365 4.831495 7.628948 22 C 7.158530 9.412164 4.867718 3.508887 8.229678 23 C 7.090995 9.290985 5.075290 2.592341 8.059494 24 C 6.293128 8.437371 4.238788 3.509740 7.255641 25 C 5.477127 7.648031 2.858155 4.832671 6.575310 26 C 3.964585 4.233875 4.395561 11.256473 4.548125 27 C 4.295335 4.257517 5.159175 11.407782 4.599863 28 C 5.361576 4.785057 6.514159 12.717353 5.413781 29 C 6.062374 5.263822 7.187358 13.814385 6.108321 30 C 5.833142 5.240332 6.663799 13.698330 6.068684 31 C 4.854143 4.745711 5.331748 12.485017 5.339372 32 H 2.100447 2.150474 6.321507 9.521520 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231084 4.974761 1.877824 8.086147 4.341702 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847951 8.886483 3.348829 7.721689 8.157816 37 H 6.807929 9.029068 4.065809 5.637416 8.021797 38 H 7.978760 10.218802 5.828278 3.489238 9.021110 39 H 6.566728 8.585567 4.881133 3.491243 7.400307 40 H 5.096683 7.144529 2.510964 5.648938 6.162102 41 H 4.079322 4.321758 4.904912 10.593074 4.390207 42 H 7.000130 5.970295 8.263760 14.812608 6.916908 43 H 6.638028 5.933155 7.425975 14.616240 6.853804 44 H 3.261435 3.969500 4.054150 10.892016 4.124919 45 H 2.523503 4.200100 2.743279 9.134702 3.759599 46 H 5.587952 6.846479 2.960308 9.582366 6.570372 47 H 6.615421 7.835774 3.473626 10.542386 7.682449 48 H 6.030454 6.810518 4.158382 11.272830 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501839 2.481118 17 C 7.160559 4.732107 4.781804 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268398 8.882168 8.852264 8.889933 9.229545 20 C 7.312350 5.297716 5.226337 4.916487 5.464770 21 C 8.287093 6.321783 6.462875 6.129973 6.764716 22 C 9.156651 7.397744 7.523702 7.324269 7.872980 23 C 9.157507 7.596265 7.556290 7.515289 7.904203 24 C 8.284959 6.770646 6.533829 6.570067 6.832350 25 C 7.320046 5.580433 5.284995 5.210182 5.524698 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631826 3.688566 28 C 4.182573 4.690997 3.804189 4.784422 4.698674 29 C 4.496914 5.048156 4.346782 5.135736 5.139439 30 C 4.208231 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522502 4.802870 5.820026 34 H 4.350567 2.660071 1.921380 2.476193 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079451 5.685586 5.840669 4.953335 5.698096 37 H 8.528254 6.466953 6.754124 6.299305 7.053278 38 H 9.988674 8.252644 8.483762 8.258401 8.858908 39 H 8.540148 7.240198 6.881384 7.045738 7.166039 40 H 6.785499 5.114545 4.578937 4.582303 4.737125 41 H 3.852728 3.801179 2.722402 3.875237 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874660 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032364 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829047 6.574373 11.408202 7.713345 32 H 6.750061 7.912173 7.014553 8.774501 7.084399 33 H 5.677943 7.566269 7.154222 11.183170 8.003303 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747035 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593855 2.152746 41 H 4.889910 7.112157 6.239023 9.652585 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763865 8.638428 13.543823 9.826005 44 H 3.362193 5.082798 4.954851 9.800180 6.064192 45 H 2.556704 3.870140 3.483914 8.044569 4.413736 46 H 2.756317 4.798900 4.170232 8.520044 5.051938 47 H 2.703363 4.533278 4.421756 9.433928 5.597706 48 H 3.435156 5.727176 5.397663 10.191039 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969139 9.001209 8.951524 7.851809 6.651560 27 C 8.629589 9.523768 9.272716 8.061645 6.992795 28 C 10.015894 10.908203 10.631947 9.400224 8.358331 29 C 10.781477 11.774900 11.625485 10.447687 9.322464 30 C 10.267546 11.364194 11.378697 10.293601 9.075444 31 C 8.911677 10.034859 10.111948 9.078059 7.825080 32 H 7.842178 8.271965 7.995010 7.245980 6.760591 33 H 9.008474 9.964289 10.021277 9.128887 8.081768 34 H 5.033267 5.923284 5.770248 4.663016 3.473493 35 H 6.797719 8.063967 8.383912 7.524649 6.151380 36 H 2.939975 4.261399 5.278705 5.289914 4.290119 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177822 8.955699 8.572885 7.310712 6.345537 42 H 11.860121 12.841130 12.662307 11.464755 10.363023 43 H 11.002503 12.152019 12.249442 11.209521 9.957835 44 H 7.009853 8.164838 8.485273 7.726507 6.497983 45 H 5.332693 6.430672 6.739304 6.041331 4.860179 46 H 6.416354 7.395327 7.257586 6.091049 4.863689 47 H 6.811932 7.961166 8.093211 7.110828 5.799067 48 H 7.819024 8.911514 8.890396 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422700 6.202831 6.990166 7.062985 33 H 3.023744 3.494092 3.862138 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008484 5.061356 4.101102 36 H 7.271918 8.291043 9.587808 10.018605 9.198270 37 H 8.272838 9.075237 10.448470 11.099850 10.460982 38 H 9.976812 10.542763 11.928123 12.766024 12.311007 39 H 8.078112 8.101666 9.384546 10.524618 10.513294 40 H 5.842173 6.070931 7.414455 8.425317 8.267189 41 H 2.147055 1.082977 2.149561 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955808 4.027124 45 H 3.453105 4.465716 5.684368 6.108044 5.412635 46 H 3.330246 3.685958 4.787268 5.492692 5.259211 47 H 4.009712 4.749340 5.680516 6.003726 5.435135 48 H 2.665281 3.207408 3.967528 4.284912 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375218 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969353 4.922939 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828067 8.716044 8.491599 5.176625 5.218848 37 H 9.081405 8.303403 9.184912 5.562253 6.814871 38 H 10.966973 9.020345 10.801484 6.945593 8.936782 39 H 9.376415 7.299086 9.407887 4.962571 8.061067 40 H 7.074994 6.415070 7.504555 2.705041 5.604121 41 H 3.371173 5.063772 4.074920 3.175279 4.530896 42 H 3.392059 7.749083 4.614309 6.934010 6.070669 43 H 2.137670 7.868345 3.948383 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152219 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620247 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324935 0.000000 38 H 4.727214 2.463013 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756826 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734830 9.995719 7.248849 5.381727 42 H 11.086742 12.184383 13.836702 11.499546 9.446298 43 H 9.712741 11.112630 13.068055 11.481087 9.189797 44 H 5.968994 7.012547 8.966062 8.252773 6.073901 45 H 4.769161 5.426166 7.242970 6.626405 4.572928 46 H 5.815107 6.862369 8.426550 6.310640 3.969457 47 H 5.433236 7.012674 8.901412 7.516280 5.117775 48 H 6.732367 8.112309 9.908607 8.019876 5.635965 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506314 0.000000 45 H 4.540443 7.163627 6.065946 1.773424 0.000000 46 H 3.524185 6.456845 6.094367 4.759446 4.398747 47 H 4.917293 6.927234 6.016207 4.914889 4.843464 48 H 3.562543 5.190036 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593681415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049707198 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2927 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2567 2534. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000180 -0.000003099 -0.000002048 2 9 -0.000000432 -0.000001533 -0.000000886 3 9 0.000002190 0.000002870 0.000001361 4 8 0.000000620 0.000000804 0.000000322 5 7 -0.000001998 0.000000791 0.000000779 6 7 -0.000002267 0.000001450 0.000001461 7 7 -0.000002895 0.000002248 0.000002018 8 7 0.000000359 -0.000000911 -0.000000644 9 7 0.000000049 0.000001761 0.000001136 10 6 -0.000002726 0.000002252 0.000002186 11 6 -0.000002404 0.000001225 0.000001431 12 6 -0.000001492 -0.000000483 0.000000069 13 6 0.000000243 -0.000000054 -0.000000157 14 6 0.000000718 -0.000001371 -0.000000927 15 6 0.000002395 -0.000001047 -0.000001184 16 6 0.000000352 -0.000001576 -0.000001237 17 6 -0.000000397 -0.000002668 -0.000001673 18 6 0.000000083 -0.000001536 -0.000000944 19 6 0.000000072 0.000001154 0.000000802 20 6 -0.000000004 -0.000000828 -0.000000427 21 6 -0.000000747 -0.000001211 -0.000000766 22 6 -0.000000714 -0.000000591 -0.000000234 23 6 -0.000000083 0.000000582 0.000000347 24 6 0.000000752 0.000000977 0.000000394 25 6 0.000000686 0.000000299 0.000000089 26 6 0.000000552 0.000000288 0.000000062 27 6 0.000001255 0.000001431 0.000000585 28 6 0.000001537 0.000001721 0.000000940 29 6 0.000001245 0.000001071 0.000000377 30 6 0.000000523 -0.000000035 -0.000000211 31 6 0.000000126 -0.000000446 -0.000000164 32 1 -0.000003028 0.000003080 0.000002662 33 1 -0.000002269 0.000000768 0.000001058 34 1 0.000000559 0.000000433 0.000000264 35 1 0.000000364 -0.000001946 -0.000001357 36 1 -0.000000722 -0.000003337 -0.000001958 37 1 -0.000001378 -0.000002078 -0.000001059 38 1 -0.000001325 -0.000000930 -0.000000306 39 1 0.000001353 0.000001824 0.000000902 40 1 0.000001317 0.000000655 0.000000120 41 1 0.000001478 0.000001997 0.000000926 42 1 0.000001446 0.000001395 0.000000574 43 1 0.000000197 -0.000000630 -0.000000481 44 1 -0.000001849 -0.000000995 -0.000000299 45 1 -0.000001735 -0.000000646 -0.000000020 46 1 0.000002737 -0.000000366 -0.000000868 47 1 0.000002774 -0.000001898 -0.000001858 48 1 0.000002666 -0.000000862 -0.000001157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003337 RMS 0.000001387 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 0.000000032 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= -9.50D-11 DEPred=-1.22D-11 R= 7.77D+00 Trust test= 7.77D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.57572698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 -0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 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2.09388 A59 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.03551 D49 -3.13755 -0.00000 0.00000 -0.00000 -0.00000 -3.13755 D50 2.03962 0.00000 0.00000 -0.00000 -0.00000 2.03962 D51 -1.06242 0.00000 0.00000 -0.00000 -0.00000 -1.06242 D52 -2.14232 -0.00000 0.00000 -0.00000 -0.00000 -2.14232 D53 1.03882 -0.00000 0.00000 -0.00000 -0.00000 1.03882 D54 1.00534 -0.00000 0.00000 0.00000 0.00000 1.00534 D55 3.10212 -0.00000 0.00000 0.00000 0.00000 3.10212 D56 -1.08617 -0.00000 0.00000 0.00000 0.00000 -1.08617 D57 -1.11409 0.00000 0.00000 0.00000 0.00000 -1.11409 D58 0.98269 0.00000 0.00000 0.00000 0.00000 0.98269 D59 3.07758 0.00000 0.00000 0.00000 0.00000 3.07758 D60 3.09145 -0.00000 0.00000 0.00000 0.00000 3.09145 D61 -1.09496 0.00000 0.00000 0.00000 0.00000 -1.09496 D62 0.99994 -0.00000 0.00000 0.00000 0.00000 0.99994 D63 2.33861 -0.00000 0.00000 -0.00000 -0.00000 2.33861 D64 -0.80440 -0.00000 0.00000 -0.00000 -0.00000 -0.80440 D65 -1.81010 -0.00000 0.00000 -0.00000 -0.00000 -1.81011 D66 1.33007 -0.00000 0.00000 -0.00000 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3.14067 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 -0.00000 -0.00000 -0.00417 D96 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 -0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03181 D103 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-4.993748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703364 2 9 0 -2.019127 10.795477 2.824706 3 9 0 2.458113 9.483331 0.049527 4 8 0 1.048859 8.394395 4.501524 5 7 0 1.084606 11.154929 5.098722 6 7 0 2.103595 10.869119 5.935402 7 7 0 2.711642 12.476447 4.463111 8 7 0 -0.528919 7.361614 6.475421 9 7 0 3.815433 4.270358 11.915542 10 6 0 3.051746 11.688497 5.515757 11 6 0 1.465373 12.105477 4.226609 12 6 0 -0.144993 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387787 8.320200 4.370313 15 6 0 -1.375310 7.097882 3.445199 16 6 0 -1.519083 7.872601 5.797875 17 6 0 -2.201534 7.295844 8.059983 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017119 4.742021 11.213143 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089549 6.420101 10.051925 22 6 0 0.857735 5.856864 10.892159 23 6 0 2.035654 5.320761 10.350528 24 6 0 2.253386 5.355756 8.965934 25 6 0 1.296605 5.918268 8.134722 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200300 9.326770 2.029631 28 6 0 1.345776 9.805292 0.735366 29 6 0 0.387846 10.604200 0.126934 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448953 2.144233 32 1 0 4.022038 11.722465 5.992460 33 1 0 0.810985 12.491648 3.458170 34 1 0 0.855569 7.946881 5.349865 35 1 0 -2.243421 8.954069 4.123285 36 1 0 -2.739599 7.103067 8.977560 37 1 0 -0.985838 6.854452 10.483510 38 1 0 0.697928 5.836714 11.965259 39 1 0 3.166177 4.940327 8.551262 40 1 0 1.456531 5.940790 7.062117 41 1 0 1.970601 8.710541 2.476551 42 1 0 0.536255 10.961495 -0.886372 43 1 0 -1.537082 11.549959 0.426747 44 1 0 -0.973301 11.057945 4.870497 45 1 0 -0.280343 10.077082 6.175392 46 1 0 -0.495810 6.482831 3.648752 47 1 0 -2.271327 6.491204 3.599228 48 1 0 -1.345525 7.410959 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412411 3.864390 5.493189 2.824619 0.000000 6 N 5.910255 5.165142 6.057196 3.048399 1.349096 7 N 7.602413 5.281117 5.338796 4.407888 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346033 9 N 9.345298 12.619928 13.031490 8.923524 10.065972 10 C 7.191936 5.809732 5.924089 3.986394 2.080445 11 C 6.560650 3.977835 5.030824 3.744488 1.345030 12 C 4.052731 3.006707 5.793418 2.422942 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199165 7.173287 2.923546 4.247551 17 C 1.715163 6.299907 9.521807 4.943126 5.870291 18 C 2.541923 6.308948 8.757194 4.029345 5.287236 19 C 8.184715 11.505389 12.141615 7.890482 9.068966 20 C 3.980243 7.582666 9.428238 4.687316 5.980280 21 C 4.700862 8.666019 10.766705 6.000064 6.952083 22 C 6.075454 9.886862 11.544485 6.878649 7.853973 23 C 6.760070 10.151441 11.118276 6.680706 7.907179 24 C 6.290420 9.249843 9.827568 5.533097 7.067657 25 C 4.973107 7.935838 8.912303 4.403716 6.056803 26 C 5.254104 2.376366 3.627589 2.356926 2.961218 27 C 6.423440 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847050 3.620509 2.355493 4.945424 5.050490 30 C 6.924629 2.347068 3.613778 4.796095 4.634355 31 C 5.592079 1.355991 4.072803 3.683832 3.627740 32 H 7.984312 6.884014 6.540493 4.705182 3.122399 33 H 6.735180 3.359733 4.835478 4.234696 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226004 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211836 10.601492 6.004568 6.788778 37 H 4.427233 8.675059 11.297779 6.503505 7.195609 38 H 6.777359 10.748090 12.584941 7.897609 8.693807 39 H 7.115854 9.693483 9.665389 5.728351 7.407716 40 H 4.910987 7.321464 7.920175 3.569735 5.583949 41 H 6.562220 4.515097 2.593321 2.247237 3.692668 42 H 8.885880 4.508840 2.598926 5.990174 6.013273 43 H 7.365881 2.559652 4.513849 5.766150 5.371838 44 H 4.112568 2.312553 6.123379 3.364487 2.072793 45 H 3.470336 3.842728 6.736313 2.720303 2.045498 46 H 4.222266 4.647415 5.539230 2.601402 5.140877 47 H 3.518842 4.380668 6.627276 3.931908 5.938105 48 H 4.645734 3.477143 4.927388 3.335226 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380607 0.000000 9 N 9.068413 11.139883 7.617360 0.000000 10 C 1.321541 1.358160 5.697722 9.826966 0.000000 11 C 2.203607 1.321642 5.615923 11.226378 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269802 4.340614 2.936963 9.934407 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157242 10.328863 6.705205 16 C 4.703385 6.393437 1.304071 8.880263 5.960967 17 C 5.984670 7.994713 2.304952 7.760335 7.305165 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138207 10.270229 6.471681 1.163244 8.984149 20 C 5.559811 7.790016 2.454844 5.389723 6.779433 21 C 6.445883 8.704071 3.724362 4.831495 7.628928 22 C 7.158513 9.412147 4.867716 3.508887 8.229662 23 C 7.090996 9.290989 5.075290 2.592341 8.059498 24 C 6.293149 8.437396 4.238789 3.509740 7.255667 25 C 5.477150 7.648057 2.858158 4.832670 6.575336 26 C 3.964580 4.233876 4.395560 11.256472 4.548122 27 C 4.295327 4.257516 5.159176 11.407781 4.599857 28 C 5.361566 4.785054 6.514160 12.717352 5.413772 29 C 6.062366 5.263817 7.187358 13.814384 6.108312 30 C 5.833136 5.240328 6.663798 13.698329 6.068677 31 C 4.854138 4.745709 5.331746 12.485015 5.339368 32 H 2.100448 2.150474 6.321510 9.521528 1.081604 33 H 3.231117 2.150031 6.100524 12.171420 3.146382 34 H 3.231083 4.974767 1.877824 8.086145 4.341705 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847949 8.886478 3.348828 7.721686 8.157813 37 H 6.807895 9.029031 4.065804 5.637417 8.021761 38 H 7.978733 10.218774 5.828275 3.489238 9.021081 39 H 6.566764 8.585610 4.881135 3.491242 7.400350 40 H 5.096725 7.144575 2.510968 5.648939 6.162148 41 H 4.079314 4.321760 4.904913 10.593073 4.390201 42 H 7.000121 5.970289 8.263761 14.812607 6.916898 43 H 6.638023 5.933150 7.425974 14.616239 6.853798 44 H 3.261436 3.969498 4.054149 10.892014 4.124919 45 H 2.523506 4.200100 2.743278 9.134700 3.759600 46 H 5.587951 6.846485 2.960306 9.582363 6.570374 47 H 6.615421 7.835777 3.473627 10.542386 7.682450 48 H 6.030451 6.810520 4.158381 11.272826 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160554 4.732102 4.781802 3.914735 4.692341 18 C 6.613922 4.330552 4.227248 3.662228 4.346127 19 C 10.268401 8.882167 8.852262 8.889932 9.229543 20 C 7.312349 5.297712 5.226335 4.916486 5.464770 21 C 8.287074 6.321767 6.462865 6.129969 6.764717 22 C 9.156634 7.397730 7.523693 7.324266 7.872981 23 C 9.157509 7.596262 7.556288 7.515288 7.904201 24 C 8.284980 6.770656 6.533835 6.570068 6.832345 25 C 7.320067 5.580446 5.285003 5.210184 5.524694 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688570 28 C 4.182574 4.690995 3.804189 4.784423 4.698678 29 C 4.496914 5.048154 4.346782 5.135737 5.139443 30 C 4.208229 4.366492 3.844374 4.425791 4.667765 31 C 3.559314 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522507 4.802872 5.820031 34 H 4.350573 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079445 5.685582 5.840667 4.953335 5.698099 37 H 8.528219 6.466925 6.754107 6.299298 7.053280 38 H 9.988647 8.252623 8.483749 8.258397 8.858910 39 H 8.540183 7.240218 6.881397 7.045741 7.166033 40 H 6.785539 5.114570 4.578954 4.582308 4.737117 41 H 3.852732 3.801177 2.722401 3.875239 3.838499 42 H 5.321140 6.093246 5.431090 6.189597 6.110982 43 H 4.874657 5.049287 4.694473 5.099544 5.381284 44 H 2.731126 1.090579 2.193337 2.813757 4.227906 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982833 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204963 6.706512 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976824 8.524916 12.813362 9.496713 30 C 5.864424 8.200837 7.933889 12.644179 9.045525 31 C 4.513502 6.829044 6.574371 11.408200 7.713343 32 H 6.750062 7.912173 7.014554 8.774508 7.084402 33 H 5.677943 7.566263 7.154219 11.183172 8.003301 34 H 2.417685 4.136964 3.113551 7.022924 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942009 37 H 4.824536 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763863 8.638426 13.543822 9.826003 44 H 3.362191 5.082793 4.954847 9.800179 6.064189 45 H 2.556703 3.870134 3.483911 8.044567 4.413733 46 H 2.756316 4.798900 4.170232 8.520041 5.051936 47 H 2.703364 4.533283 4.421759 9.433928 5.597708 48 H 3.435156 5.727178 5.397663 10.191036 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969129 9.001200 8.951523 7.851815 6.651568 27 C 8.629580 9.523760 9.272716 8.061653 6.992804 28 C 10.015885 10.908195 10.631946 9.400232 8.358340 29 C 10.781468 11.774892 11.625484 10.447694 9.322472 30 C 10.267535 11.364185 11.378696 10.293608 9.075451 31 C 8.911667 10.034849 10.111946 9.078064 7.825087 32 H 7.842160 8.271949 7.995017 7.246010 6.760620 33 H 9.008454 9.964273 10.021278 9.128906 8.081787 34 H 5.033257 5.923276 5.770246 4.663022 3.473502 35 H 6.797715 8.063963 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085122 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955691 8.572885 7.310721 6.345547 42 H 11.860111 12.841122 12.662306 11.464762 10.363031 43 H 11.002493 12.152010 12.249440 11.209528 9.957842 44 H 7.009837 8.164824 8.485271 7.726517 6.497994 45 H 5.332675 6.430657 6.739302 6.041342 4.860193 46 H 6.416355 7.395327 7.257583 6.091042 4.863683 47 H 6.811939 7.961172 8.093211 7.110823 5.799061 48 H 7.819024 8.911514 8.890394 7.765934 6.489640 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422691 6.202820 6.990155 7.062977 33 H 3.023751 3.494101 3.862146 3.852096 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272821 9.075221 10.448454 11.099833 10.460965 38 H 9.976799 10.542751 11.928110 12.766011 12.310994 39 H 8.078125 8.101681 9.384561 10.524633 10.513307 40 H 5.842190 6.070950 7.414473 8.425333 8.267204 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027121 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685964 4.787275 5.492698 5.259215 47 H 4.009713 4.749343 5.680520 6.003729 5.435137 48 H 2.665282 3.207410 3.967531 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969355 4.922946 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828065 8.716043 8.491590 5.176623 5.218849 37 H 9.081387 8.303367 9.184876 5.562238 6.814864 38 H 10.966960 9.020316 10.801458 6.945581 8.936778 39 H 9.376427 7.299134 9.407920 4.962582 8.061071 40 H 7.075008 6.415119 7.504591 2.705062 5.604126 41 H 3.371173 5.063764 4.074930 3.175280 4.530897 42 H 3.392059 7.749071 4.614314 6.934011 6.070669 43 H 2.137671 7.868338 3.948382 6.553170 4.571866 44 H 2.794453 5.162732 2.689581 3.640505 2.568623 45 H 4.095213 4.609906 3.795316 2.551382 3.053846 46 H 4.260978 7.304634 6.152228 2.619819 3.063715 47 H 4.434543 8.526435 6.747286 3.867971 2.518158 48 H 3.081186 7.766450 5.620253 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324946 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303758 4.963536 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734815 9.995708 7.248865 5.381747 42 H 11.086741 12.184366 13.836688 11.499561 9.446314 43 H 9.712739 11.112612 13.068042 11.481099 9.189811 44 H 5.968989 7.012519 8.966042 8.252791 6.073924 45 H 4.769156 5.426135 7.242948 6.626425 4.572955 46 H 5.815108 6.862372 8.426552 6.310632 3.969446 47 H 5.433242 7.012686 8.901422 7.516270 5.117761 48 H 6.732370 8.112310 9.908608 8.019871 5.635958 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952277 4.506311 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524192 6.456852 6.094370 4.759446 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190041 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595254257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051279959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1354 712. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2254 852. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000003100 -0.000001936 2 9 -0.000000498 -0.000001504 -0.000000890 3 9 0.000002195 0.000002856 0.000001379 4 8 0.000000655 0.000000803 0.000000381 5 7 -0.000002086 0.000000699 0.000000974 6 7 -0.000002269 0.000001402 0.000001434 7 7 -0.000002846 0.000002232 0.000002089 8 7 0.000000466 -0.000000952 -0.000000740 9 7 0.000000074 0.000001725 0.000001161 10 6 -0.000002768 0.000002339 0.000002125 11 6 -0.000002353 0.000001191 0.000001258 12 6 -0.000001413 -0.000000282 0.000000117 13 6 0.000000120 -0.000000145 -0.000000077 14 6 0.000000809 -0.000001228 -0.000001024 15 6 0.000002328 -0.000001104 -0.000001254 16 6 0.000000357 -0.000001684 -0.000001136 17 6 -0.000000406 -0.000002682 -0.000001637 18 6 -0.000000056 -0.000001466 -0.000000973 19 6 -0.000000165 0.000001330 0.000000606 20 6 -0.000000025 -0.000000789 -0.000000578 21 6 -0.000000748 -0.000001281 -0.000000537 22 6 -0.000000669 -0.000000645 -0.000000246 23 6 0.000000117 0.000000464 0.000000383 24 6 0.000000757 0.000000975 0.000000614 25 6 0.000000809 0.000000306 0.000000030 26 6 0.000000564 0.000000273 0.000000054 27 6 0.000001207 0.000001386 0.000000663 28 6 0.000001558 0.000001787 0.000000746 29 6 0.000001171 0.000001063 0.000000451 30 6 0.000000502 -0.000000057 -0.000000124 31 6 0.000000226 -0.000000408 -0.000000381 32 1 -0.000003051 0.000003058 0.000002680 33 1 -0.000002288 0.000000795 0.000001014 34 1 0.000000546 0.000000492 0.000000138 35 1 0.000000391 -0.000001965 -0.000001360 36 1 -0.000000765 -0.000003303 -0.000002000 37 1 -0.000001392 -0.000002110 -0.000001059 38 1 -0.000001349 -0.000000943 -0.000000342 39 1 0.000001330 0.000001873 0.000000892 40 1 0.000001327 0.000000673 0.000000126 41 1 0.000001520 0.000001966 0.000000964 42 1 0.000001459 0.000001385 0.000000581 43 1 0.000000225 -0.000000648 -0.000000459 44 1 -0.000001838 -0.000001020 -0.000000216 45 1 -0.000001733 -0.000000673 -0.000000055 46 1 0.000002778 -0.000000364 -0.000000848 47 1 0.000002792 -0.000001869 -0.000001839 48 1 0.000002667 -0.000000852 -0.000001150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000035 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= 1.29D-10 DEPred=-4.99D-12 R=-2.58D+01 Trust test=-2.58D+01 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.48375685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 -0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 -0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 -0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 -0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 -0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94219 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D12 -3.05313 0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09610 D14 -1.55950 -0.00000 0.00000 -0.00001 -0.00001 -1.55950 D15 2.58407 0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53484 -0.00000 0.00000 -0.00001 -0.00001 0.53484 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66616 D19 -2.71537 -0.00000 0.00000 -0.00001 -0.00001 -2.71538 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 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0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.486142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981726 6.703366 2 9 0 -2.019124 10.795485 2.824708 3 9 0 2.458103 9.483314 0.049520 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084612 11.154930 5.098720 6 7 0 2.103598 10.869121 5.935405 7 7 0 2.711655 12.476436 4.463103 8 7 0 -0.528919 7.361619 6.475424 9 7 0 3.815434 4.270360 11.915544 10 6 0 3.051753 11.688492 5.515756 11 6 0 1.465386 12.105469 4.226600 12 6 0 -0.144989 10.402899 5.142850 13 6 0 -0.085087 9.167215 4.201970 14 6 0 -1.387788 8.320206 4.370316 15 6 0 -1.375315 7.097888 3.445202 16 6 0 -1.519083 7.872606 5.797879 17 6 0 -2.201536 7.295841 8.059983 18 6 0 -0.887851 7.036261 7.763466 19 6 0 3.017120 4.742024 11.213144 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089565 6.420069 10.051924 22 6 0 0.857719 5.856832 10.892157 23 6 0 2.035655 5.320763 10.350529 24 6 0 2.253402 5.355791 8.965939 25 6 0 1.296621 5.918301 8.134727 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200295 9.326764 2.029628 28 6 0 1.345769 9.805282 0.735361 29 6 0 0.387841 10.604192 0.126930 30 6 0 -0.755479 10.928776 0.851344 31 6 0 -0.898597 10.448956 2.144233 32 1 0 4.022045 11.722460 5.992462 33 1 0 0.811001 12.491638 3.458158 34 1 0 0.855568 7.946885 5.349865 35 1 0 -2.243422 8.954077 4.123290 36 1 0 -2.739603 7.103064 8.977559 37 1 0 -0.985868 6.854392 10.483508 38 1 0 0.697899 5.836656 11.965255 39 1 0 3.166206 4.940388 8.551270 40 1 0 1.456559 5.940848 7.062125 41 1 0 1.970595 8.710533 2.476547 42 1 0 0.536248 10.961484 -0.886378 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973296 11.057952 4.870498 45 1 0 -0.280338 10.077087 6.175392 46 1 0 -0.495814 6.482837 3.648752 47 1 0 -2.271331 6.491211 3.599234 48 1 0 -1.345533 7.410965 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412418 3.864390 5.493195 2.824617 0.000000 6 N 5.910260 5.165142 6.057208 3.048401 1.349096 7 N 7.602421 5.281118 5.338800 4.407881 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619930 13.031491 8.923526 10.065971 10 C 7.191942 5.809733 5.924101 3.986392 2.080445 11 C 6.560658 3.977835 5.030823 3.744480 1.345030 12 C 4.052739 3.006707 5.793421 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900253 2.441304 3.831318 15 C 3.744720 3.804173 5.649426 2.945058 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247552 17 C 1.715163 6.299912 9.521807 4.943129 5.870299 18 C 2.541923 6.308952 8.757194 4.029348 5.287241 19 C 8.184716 11.505391 12.141616 7.890484 9.068966 20 C 3.980243 7.582669 9.428238 4.687318 5.980283 21 C 4.700862 8.666033 10.766716 6.000077 6.952110 22 C 6.075454 9.886874 11.544496 6.878661 7.853995 23 C 6.760071 10.151444 11.118278 6.680708 7.907180 24 C 6.290422 9.249837 9.827557 5.533088 7.067635 25 C 4.973109 7.935830 8.912291 4.403704 6.056779 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574199 28 C 7.602110 4.082693 1.345856 4.032708 4.574784 29 C 7.847050 3.620509 2.355493 4.945423 5.050495 30 C 6.924631 2.347068 3.613778 4.796094 4.634359 31 C 5.592082 1.355991 4.072803 3.683832 3.627742 32 H 7.984316 6.884015 6.540508 4.705182 3.122399 33 H 6.735190 3.359732 4.835469 4.234686 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211841 10.601492 6.004571 6.788788 37 H 4.427232 8.675082 11.297800 6.503527 7.195656 38 H 6.777358 10.748107 12.584959 7.897626 8.693842 39 H 7.115856 9.693468 9.665368 5.728332 7.407676 40 H 4.910991 7.321447 7.920150 3.569706 5.583901 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013278 43 H 7.365884 2.559652 4.513849 5.766150 5.371841 44 H 4.112577 2.312554 6.123383 3.364487 2.072794 45 H 3.470344 3.842728 6.736315 2.720302 2.045497 46 H 4.222263 4.647414 5.539221 2.601402 5.140876 47 H 3.518834 4.380671 6.627270 3.931908 5.938105 48 H 4.645730 3.477143 4.927383 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380605 0.000000 9 N 9.068412 11.139878 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203607 1.321642 5.615921 11.226376 2.086229 12 C 2.429331 3.594723 3.342535 9.958030 3.465685 13 C 3.269805 4.340611 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703170 6.831415 3.157243 10.328866 6.705205 16 C 4.703386 6.393436 1.304071 8.880263 5.960967 17 C 5.984676 7.994721 2.304951 7.760336 7.305171 18 C 5.194362 7.310564 1.376132 6.856446 6.497379 19 C 8.138205 10.270224 6.471682 1.163244 8.984145 20 C 5.559813 7.790016 2.454844 5.389724 6.779433 21 C 6.445911 8.704099 3.724366 4.831495 7.628957 22 C 7.158538 9.412172 4.867718 3.508887 8.229687 23 C 7.090996 9.290986 5.075291 2.592341 8.059496 24 C 6.293123 8.437364 4.238788 3.509740 7.255635 25 C 5.477121 7.648025 2.858155 4.832670 6.575303 26 C 3.964586 4.233875 4.395561 11.256473 4.548126 27 C 4.295337 4.257517 5.159175 11.407783 4.599864 28 C 5.361577 4.785057 6.514159 12.717354 5.413782 29 C 6.062375 5.263821 7.187358 13.814386 6.108321 30 C 5.833143 5.240332 6.663799 13.698331 6.068684 31 C 4.854143 4.745710 5.331748 12.485017 5.339372 32 H 2.100447 2.150474 6.321507 9.521522 1.081604 33 H 3.231117 2.150031 6.100522 12.171417 3.146382 34 H 3.231084 4.974761 1.877825 8.086147 4.341702 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847956 8.886488 3.348829 7.721689 8.157821 37 H 6.807944 9.029083 4.065811 5.637415 8.021812 38 H 7.978772 10.218815 5.828279 3.489238 9.021123 39 H 6.566717 8.585555 4.881132 3.491243 7.400295 40 H 5.096669 7.144515 2.510962 5.648938 6.162087 41 H 4.079324 4.321759 4.904912 10.593075 4.390209 42 H 7.000131 5.970295 8.263760 14.812609 6.916908 43 H 6.638029 5.933154 7.425975 14.616241 6.853804 44 H 3.261435 3.969501 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743278 9.134701 3.759599 46 H 5.587953 6.846478 2.960309 9.582367 6.570372 47 H 6.615421 7.835774 3.473627 10.542386 7.682449 48 H 6.030455 6.810518 4.158383 11.272830 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501838 2.481117 17 C 7.160563 4.732109 4.781806 3.914735 4.692338 18 C 6.613926 4.330557 4.227251 3.662228 4.346127 19 C 10.268398 8.882168 8.852264 8.889933 9.229545 20 C 7.312351 5.297717 5.226338 4.916487 5.464770 21 C 8.287101 6.321789 6.462879 6.129974 6.764715 22 C 9.156658 7.397749 7.523705 7.324270 7.872979 23 C 9.157508 7.596265 7.556291 7.515289 7.904203 24 C 8.284953 6.770642 6.533827 6.570067 6.832351 25 C 7.320040 5.580429 5.284992 5.210182 5.524700 26 C 3.187385 2.502703 1.520221 2.534738 3.001853 27 C 3.552205 3.558090 2.529177 3.631826 3.688565 28 C 4.182573 4.690998 3.804189 4.784421 4.698672 29 C 4.496914 5.048156 4.346782 5.135736 5.139438 30 C 4.208230 4.366493 3.844374 4.425790 4.667762 31 C 3.559313 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157874 6.593404 7.550278 33 H 1.080671 2.848672 3.522501 4.802869 5.820025 34 H 4.350566 2.660070 1.921380 2.476193 3.053748 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079456 5.685590 5.840670 4.953335 5.698095 37 H 8.528268 6.466963 6.754130 6.299307 7.053276 38 H 9.988685 8.252651 8.483766 8.258403 8.858907 39 H 8.540137 7.240191 6.881380 7.045737 7.166041 40 H 6.785487 5.114535 4.578931 4.582302 4.737128 41 H 3.852728 3.801179 2.722402 3.875236 3.838494 42 H 5.321141 6.093249 5.431090 6.189595 6.110976 43 H 4.874659 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982826 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423900 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695977 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933891 12.644181 9.045527 31 C 4.513503 6.829047 6.574373 11.408202 7.713345 32 H 6.750062 7.912177 7.014556 8.774502 7.084401 33 H 5.677943 7.566273 7.154223 11.183170 8.003304 34 H 2.417685 4.136966 3.113553 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611521 2.942011 37 H 4.824541 2.747034 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175030 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026585 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048371 9.604958 13.828769 10.569448 43 H 6.509403 8.763866 8.638428 13.543824 9.826005 44 H 3.362194 5.082801 4.954852 9.800180 6.064193 45 H 2.556705 3.870143 3.483916 8.044568 4.413737 46 H 2.756317 4.798898 4.170232 8.520045 5.051938 47 H 2.703362 4.533276 4.421756 9.433929 5.597705 48 H 3.435156 5.727175 5.397663 10.191039 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969142 9.001212 8.951525 7.851807 6.651557 27 C 8.629592 9.523772 9.272717 8.061643 6.992792 28 C 10.015897 10.908206 10.631948 9.400222 8.358328 29 C 10.781481 11.774903 11.625485 10.447685 9.322461 30 C 10.267549 11.364196 11.378698 10.293599 9.075442 31 C 8.911681 10.034861 10.111949 9.078056 7.825078 32 H 7.842189 8.271975 7.995012 7.245974 6.760584 33 H 9.008481 9.964296 10.021278 9.128882 8.081762 34 H 5.033270 5.923287 5.770248 4.663014 3.473491 35 H 6.797720 8.063967 8.383912 7.524649 6.151379 36 H 2.939974 4.261398 5.278706 5.289915 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177825 8.955702 8.572886 7.310710 6.345534 42 H 11.860124 12.841133 12.662308 11.464753 10.363020 43 H 11.002507 12.152022 12.249442 11.209519 9.957833 44 H 7.009858 8.164842 8.485273 7.726503 6.497978 45 H 5.332699 6.430677 6.739304 6.041327 4.860174 46 H 6.416353 7.395327 7.257587 6.091051 4.863692 47 H 6.811929 7.961164 8.093211 7.110831 5.799070 48 H 7.819024 8.911514 8.890397 7.765940 6.489645 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422701 6.202832 6.990167 7.062985 33 H 3.023743 3.494091 3.862137 3.852090 3.419338 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291043 9.587809 10.018605 9.198271 37 H 8.272844 9.075243 10.448476 11.099855 10.460988 38 H 9.976816 10.542768 11.928128 12.766029 12.311012 39 H 8.078107 8.101662 9.384541 10.524614 10.513290 40 H 5.842167 6.070925 7.414449 8.425311 8.267184 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903734 4.955808 4.027124 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685956 4.787266 5.492690 5.259210 47 H 4.009711 4.749339 5.680515 6.003724 5.435135 48 H 2.665280 3.207406 3.967526 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375218 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969353 4.922938 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828068 8.716049 8.491603 5.176626 5.218848 37 H 9.081411 8.303419 9.184924 5.562258 6.814873 38 H 10.966978 9.020360 10.801494 6.945597 8.936783 39 H 9.376411 7.299072 9.407877 4.962566 8.061066 40 H 7.074988 6.415055 7.504543 2.705034 5.604120 41 H 3.371173 5.063774 4.074919 3.175279 4.530895 42 H 3.392059 7.749084 4.614309 6.934010 6.070668 43 H 2.137670 7.868345 3.948381 6.553170 4.571866 44 H 2.794456 5.162732 2.689587 3.640505 2.568623 45 H 4.095214 4.609904 3.795318 2.551380 3.053845 46 H 4.260975 7.304634 6.152217 2.619820 3.063714 47 H 4.434543 8.526435 6.747281 3.867971 2.518159 48 H 3.081184 7.766454 5.620245 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324931 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756828 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734836 9.995724 7.248844 5.381720 42 H 11.086742 12.184389 13.836707 11.499542 9.446293 43 H 9.712742 11.112635 13.068060 11.481083 9.189792 44 H 5.968997 7.012556 8.966069 8.252766 6.073893 45 H 4.769165 5.426177 7.242977 6.626397 4.572918 46 H 5.815106 6.862368 8.426549 6.310644 3.969462 47 H 5.433233 7.012670 8.901409 7.516284 5.117781 48 H 6.732365 8.112308 9.908607 8.019878 5.635967 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952281 4.506314 0.000000 45 H 4.540443 7.163628 6.065946 1.773424 0.000000 46 H 3.524184 6.456844 6.094366 4.759446 4.398747 47 H 4.917292 6.927233 6.016206 4.914888 4.843465 48 H 3.562542 5.190035 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593113490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049139301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2772 367. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000207 -0.000003114 -0.000001992 2 9 -0.000000451 -0.000001530 -0.000000878 3 9 0.000002203 0.000002865 0.000001359 4 8 0.000000613 0.000000789 0.000000332 5 7 -0.000002039 0.000000645 0.000000886 6 7 -0.000002295 0.000001489 0.000001404 7 7 -0.000002769 0.000002236 0.000002099 8 7 0.000000412 -0.000000917 -0.000000679 9 7 -0.000000009 0.000001794 0.000001084 10 6 -0.000002747 0.000002300 0.000002123 11 6 -0.000002400 0.000001250 0.000001430 12 6 -0.000001476 -0.000000456 0.000000077 13 6 0.000000250 -0.000000065 -0.000000142 14 6 0.000000739 -0.000001344 -0.000000967 15 6 0.000002395 -0.000001046 -0.000001191 16 6 0.000000400 -0.000001622 -0.000001163 17 6 -0.000000470 -0.000002656 -0.000001654 18 6 0.000000020 -0.000001484 -0.000001048 19 6 0.000000194 0.000001084 0.000000914 20 6 0.000000011 -0.000000837 -0.000000423 21 6 -0.000000797 -0.000001198 -0.000000703 22 6 -0.000000749 -0.000000578 -0.000000218 23 6 -0.000000074 0.000000577 0.000000331 24 6 0.000000759 0.000000978 0.000000368 25 6 0.000000726 0.000000294 0.000000021 26 6 0.000000478 0.000000313 0.000000089 27 6 0.000001255 0.000001418 0.000000608 28 6 0.000001548 0.000001748 0.000000870 29 6 0.000001182 0.000001090 0.000000413 30 6 0.000000538 -0.000000057 -0.000000181 31 6 0.000000190 -0.000000441 -0.000000252 32 1 -0.000003046 0.000003075 0.000002657 33 1 -0.000002314 0.000000790 0.000001004 34 1 0.000000559 0.000000447 0.000000248 35 1 0.000000358 -0.000001945 -0.000001360 36 1 -0.000000713 -0.000003330 -0.000001979 37 1 -0.000001368 -0.000002077 -0.000001067 38 1 -0.000001324 -0.000000926 -0.000000288 39 1 0.000001359 0.000001817 0.000000898 40 1 0.000001305 0.000000654 0.000000131 41 1 0.000001501 0.000001980 0.000000940 42 1 0.000001452 0.000001390 0.000000580 43 1 0.000000214 -0.000000642 -0.000000474 44 1 -0.000001850 -0.000000990 -0.000000298 45 1 -0.000001737 -0.000000642 -0.000000035 46 1 0.000002740 -0.000000366 -0.000000865 47 1 0.000002768 -0.000001901 -0.000001856 48 1 0.000002665 -0.000000860 -0.000001157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000001387 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 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= -1.26D-10 DEPred=-8.49D-12 R= 1.48D+01 Trust test= 1.48D+01 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.71322568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882623D-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 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 -0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 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0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-6.058451D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981723 6.703363 2 9 0 -2.019126 10.795479 2.824707 3 9 0 2.458111 9.483328 0.049526 4 8 0 1.048858 8.394394 4.501523 5 7 0 1.084607 11.154928 5.098722 6 7 0 2.103595 10.869117 5.935404 7 7 0 2.711646 12.476443 4.463112 8 7 0 -0.528919 7.361615 6.475421 9 7 0 3.815435 4.270362 11.915543 10 6 0 3.051748 11.688493 5.515759 11 6 0 1.465377 12.105474 4.226609 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387788 8.320201 4.370313 15 6 0 -1.375312 7.097883 3.445199 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201535 7.295841 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742024 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089551 6.420096 10.051925 22 6 0 0.857733 5.856860 10.892159 23 6 0 2.035655 5.320763 10.350528 24 6 0 2.253389 5.355764 8.965935 25 6 0 1.296608 5.918274 8.134723 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200299 9.326769 2.029630 28 6 0 1.345775 9.805291 0.735365 29 6 0 0.387845 10.604199 0.126933 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022040 11.722460 5.992463 33 1 0 0.810990 12.491646 3.458169 34 1 0 0.855568 7.946881 5.349864 35 1 0 -2.243422 8.954071 4.123286 36 1 0 -2.739601 7.103064 8.977559 37 1 0 -0.985844 6.854442 10.483509 38 1 0 0.697923 5.836706 11.965258 39 1 0 3.166183 4.940339 8.551264 40 1 0 1.456536 5.940801 7.062118 41 1 0 1.970599 8.710540 2.476550 42 1 0 0.536253 10.961494 -0.886373 43 1 0 -1.537082 11.549960 0.426747 44 1 0 -0.973300 11.057946 4.870496 45 1 0 -0.280344 10.077082 6.175392 46 1 0 -0.495812 6.482832 3.648751 47 1 0 -2.271329 6.491206 3.599228 48 1 0 -1.345527 7.410960 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412414 3.864390 5.493191 2.824618 0.000000 6 N 5.910257 5.165142 6.057199 3.048399 1.349096 7 N 7.602416 5.281119 5.338797 4.407886 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031489 8.923524 10.065968 10 C 7.191938 5.809733 5.924092 3.986393 2.080445 11 C 6.560653 3.977836 5.030824 3.744487 1.345030 12 C 4.052734 3.006707 5.793419 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985714 5.900255 2.441304 3.831318 15 C 3.744722 3.804172 5.649432 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299909 9.521807 4.943127 5.870293 18 C 2.541923 6.308949 8.757194 4.029345 5.287236 19 C 8.184715 11.505389 12.141615 7.890482 9.068963 20 C 3.980243 7.582667 9.428238 4.687316 5.980278 21 C 4.700862 8.666021 10.766706 6.000066 6.952086 22 C 6.075454 9.886863 11.544487 6.878650 7.853974 23 C 6.760070 10.151441 11.118276 6.680706 7.907176 24 C 6.290420 9.249842 9.827566 5.533095 7.067651 25 C 4.973107 7.935836 8.912301 4.403713 6.056797 26 C 5.254105 2.376366 3.627590 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574196 28 C 7.602111 4.082693 1.345856 4.032708 4.574780 29 C 7.847050 3.620509 2.355493 4.945424 5.050492 30 C 6.924630 2.347068 3.613778 4.796094 4.634357 31 C 5.592080 1.355991 4.072803 3.683832 3.627741 32 H 7.984313 6.884015 6.540496 4.705182 3.122399 33 H 6.735184 3.359735 4.835477 4.234694 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226003 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211838 10.601492 6.004569 6.788781 37 H 4.427232 8.675062 11.297782 6.503508 7.195615 38 H 6.777359 10.748092 12.584944 7.897612 8.693810 39 H 7.115855 9.693480 9.665385 5.728347 7.407706 40 H 4.910987 7.321461 7.920171 3.569729 5.583939 41 H 6.562220 4.515097 2.593322 2.247237 3.692669 42 H 8.885880 4.508840 2.598926 5.990174 6.013274 43 H 7.365883 2.559652 4.513849 5.766150 5.371839 44 H 4.112573 2.312552 6.123378 3.364487 2.072794 45 H 3.470339 3.842727 6.736313 2.720304 2.045497 46 H 4.222264 4.647414 5.539229 2.601402 5.140877 47 H 3.518839 4.380668 6.627276 3.931908 5.938105 48 H 4.645733 3.477142 4.927388 3.335227 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380605 0.000000 9 N 9.068408 11.139876 7.617360 0.000000 10 C 1.321541 1.358160 5.697719 9.826959 0.000000 11 C 2.203607 1.321642 5.615922 11.226373 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269803 4.340613 2.936963 9.934407 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157243 10.328865 6.705205 16 C 4.703384 6.393436 1.304071 8.880263 5.960966 17 C 5.984670 7.994715 2.304952 7.760335 7.305165 18 C 5.194357 7.310560 1.376132 6.856445 6.497375 19 C 8.138202 10.270222 6.471681 1.163244 8.984142 20 C 5.559808 7.790013 2.454844 5.389723 6.779429 21 C 6.445884 8.704072 3.724363 4.831495 7.628929 22 C 7.158513 9.412147 4.867716 3.508887 8.229661 23 C 7.090992 9.290984 5.075290 2.592341 8.059493 24 C 6.293141 8.437386 4.238789 3.509740 7.255656 25 C 5.477141 7.648048 2.858157 4.832670 6.575326 26 C 3.964582 4.233876 4.395560 11.256471 4.548123 27 C 4.295329 4.257517 5.159175 11.407781 4.599858 28 C 5.361569 4.785055 6.514159 12.717351 5.413775 29 C 6.062369 5.263819 7.187358 13.814383 6.108315 30 C 5.833138 5.240331 6.663798 13.698328 6.068680 31 C 4.854140 4.745710 5.331746 12.485015 5.339370 32 H 2.100447 2.150474 6.321507 9.521519 1.081604 33 H 3.231117 2.150031 6.100523 12.171415 3.146382 34 H 3.231082 4.974765 1.877823 8.086145 4.341703 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847950 8.886480 3.348828 7.721686 8.157814 37 H 6.807901 9.029037 4.065805 5.637416 8.021766 38 H 7.978736 10.218777 5.828276 3.489238 9.021083 39 H 6.566751 8.585595 4.881135 3.491242 7.400335 40 H 5.096712 7.144561 2.510967 5.648938 6.162134 41 H 4.079316 4.321760 4.904912 10.593072 4.390203 42 H 7.000124 5.970292 8.263760 14.812607 6.916902 43 H 6.638025 5.933153 7.425974 14.616238 6.853801 44 H 3.261436 3.969499 4.054149 10.892013 4.124919 45 H 2.523505 4.200100 2.743277 9.134699 3.759600 46 H 5.587951 6.846484 2.960308 9.582365 6.570373 47 H 6.615420 7.835777 3.473628 10.542388 7.682449 48 H 6.030451 6.810520 4.158382 11.272828 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322338 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160556 4.732104 4.781803 3.914735 4.692340 18 C 6.613922 4.330552 4.227248 3.662228 4.346127 19 C 10.268396 8.882166 8.852262 8.889932 9.229544 20 C 7.312348 5.297713 5.226336 4.916486 5.464771 21 C 8.287076 6.321770 6.462867 6.129970 6.764717 22 C 9.156635 7.397732 7.523694 7.324267 7.872981 23 C 9.157505 7.596262 7.556288 7.515288 7.904202 24 C 8.284972 6.770653 6.533833 6.570068 6.832348 25 C 7.320060 5.580442 5.285001 5.210184 5.524696 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552208 3.558088 2.529177 3.631828 3.688569 28 C 4.182575 4.690995 3.804189 4.784423 4.698677 29 C 4.496915 5.048154 4.346782 5.135737 5.139442 30 C 4.208231 4.366492 3.844374 4.425791 4.667765 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593404 7.550277 33 H 1.080671 2.848672 3.522506 4.802873 5.820031 34 H 4.350571 2.660071 1.921381 2.476194 3.053748 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079448 5.685584 5.840668 4.953335 5.698097 37 H 8.528225 6.466930 6.754111 6.299299 7.053280 38 H 9.988651 8.252627 8.483751 8.258398 8.858910 39 H 8.540172 7.240212 6.881393 7.045741 7.166036 40 H 6.785528 5.114564 4.578950 4.582307 4.737120 41 H 3.852731 3.801177 2.722401 3.875238 3.838498 42 H 5.321141 6.093246 5.431090 6.189597 6.110981 43 H 4.874660 5.049287 4.694473 5.099544 5.381284 44 H 2.731126 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751613 4.186710 46 H 5.982832 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032365 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760357 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716516 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577050 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200838 7.933889 12.644179 9.045525 31 C 4.513502 6.829045 6.574371 11.408200 7.713343 32 H 6.750061 7.912172 7.014552 8.774500 7.084398 33 H 5.677943 7.566265 7.154219 11.183168 8.003301 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824537 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882359 4.631274 2.673416 3.409659 40 H 3.766227 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843387 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082796 4.954849 9.800178 6.064190 45 H 2.556703 3.870137 3.483912 8.044566 4.413733 46 H 2.756316 4.798899 4.170232 8.520043 5.051937 47 H 2.703364 4.533281 4.421759 9.433930 5.597708 48 H 3.435156 5.727177 5.397663 10.191037 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969131 9.001202 8.951522 7.851813 6.651566 27 C 8.629582 9.523762 9.272715 8.061650 6.992801 28 C 10.015887 10.908196 10.631946 9.400230 8.358337 29 C 10.781470 11.774893 11.625483 10.447692 9.322470 30 C 10.267537 11.364186 11.378695 10.293606 9.075449 31 C 8.911669 10.034851 10.111946 9.078063 7.825085 32 H 7.842160 8.271948 7.995009 7.245997 6.760608 33 H 9.008457 9.964274 10.021275 9.128899 8.081781 34 H 5.033259 5.923278 5.770246 4.663020 3.473499 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177815 8.955693 8.572884 7.310719 6.345544 42 H 11.860113 12.841123 12.662306 11.464760 10.363029 43 H 11.002495 12.152011 12.249440 11.209526 9.957840 44 H 7.009841 8.164827 8.485271 7.726514 6.497991 45 H 5.332678 6.430660 6.739301 6.041339 4.860189 46 H 6.416356 7.395328 7.257585 6.091045 4.863686 47 H 6.811939 7.961172 8.093213 7.110826 5.799064 48 H 7.819024 8.911514 8.890395 7.765936 6.489642 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515595 5.422694 6.202823 6.990159 7.062980 33 H 3.023751 3.494099 3.862144 3.852096 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008484 5.061356 4.101102 36 H 7.271917 8.291043 9.587809 10.018605 9.198270 37 H 8.272824 9.075224 10.448457 11.099836 10.460968 38 H 9.976801 10.542753 11.928113 12.766013 12.310996 39 H 8.078121 8.101677 9.384557 10.524629 10.513304 40 H 5.842185 6.070945 7.414469 8.425329 8.267201 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465716 5.684366 6.108043 5.412634 46 H 3.330248 3.685963 4.787273 5.492697 5.259214 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665281 3.207410 3.967531 4.284915 3.887967 31 32 33 34 35 31 C 0.000000 32 H 6.375215 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969353 4.922944 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828066 8.716043 8.491594 5.176624 5.218849 37 H 9.081391 8.303372 9.184883 5.562241 6.814865 38 H 10.966962 9.020318 10.801461 6.945583 8.936778 39 H 9.376423 7.299117 9.407910 4.962579 8.061070 40 H 7.075005 6.415104 7.504581 2.705057 5.604125 41 H 3.371173 5.063765 4.074927 3.175280 4.530897 42 H 3.392059 7.749075 4.614314 6.934011 6.070669 43 H 2.137670 7.868341 3.948384 6.553170 4.571866 44 H 2.794453 5.162732 2.689582 3.640505 2.568623 45 H 4.095213 4.609906 3.795316 2.551382 3.053845 46 H 4.260978 7.304633 6.152227 2.619820 3.063715 47 H 4.434543 8.526434 6.747286 3.867972 2.518158 48 H 3.081186 7.766451 5.620252 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324944 0.000000 38 H 4.727217 2.463014 0.000000 39 H 6.303759 4.963535 4.307103 0.000000 40 H 4.756819 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734818 9.995710 7.248860 5.381742 42 H 11.086742 12.184370 13.836691 11.499557 9.446311 43 H 9.712740 11.112615 13.068044 11.481096 9.189808 44 H 5.968993 7.012526 8.966046 8.252786 6.073918 45 H 4.769158 5.426142 7.242952 6.626420 4.572949 46 H 5.815107 6.862372 8.426552 6.310636 3.969450 47 H 5.433239 7.012684 8.901421 7.516274 5.117766 48 H 6.732368 8.112310 9.908608 8.019873 5.635961 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506311 0.000000 45 H 4.540442 7.163626 6.065944 1.773425 0.000000 46 H 3.524191 6.456850 6.094369 4.759446 4.398747 47 H 4.917296 6.927236 6.016207 4.914888 4.843465 48 H 3.562545 5.190040 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595244213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051269950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3605 146. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000302 -0.000003084 -0.000001930 2 9 -0.000000512 -0.000001499 -0.000000880 3 9 0.000002210 0.000002854 0.000001372 4 8 0.000000633 0.000000800 0.000000407 5 7 -0.000001946 0.000000690 0.000001056 6 7 -0.000002385 0.000001432 0.000001321 7 7 -0.000002781 0.000002306 0.000002052 8 7 0.000000409 -0.000000951 -0.000000694 9 7 0.000000028 0.000001751 0.000001120 10 6 -0.000002771 0.000002273 0.000002204 11 6 -0.000002521 0.000001106 0.000001257 12 6 -0.000001364 -0.000000215 0.000000130 13 6 0.000000110 -0.000000160 -0.000000097 14 6 0.000000817 -0.000001210 -0.000001070 15 6 0.000002327 -0.000001100 -0.000001255 16 6 0.000000462 -0.000001723 -0.000001100 17 6 -0.000000395 -0.000002690 -0.000001608 18 6 0.000000002 -0.000001454 -0.000001072 19 6 -0.000000000 0.000001235 0.000000753 20 6 -0.000000027 -0.000000797 -0.000000562 21 6 -0.000000770 -0.000001262 -0.000000579 22 6 -0.000000743 -0.000000610 -0.000000221 23 6 0.000000074 0.000000489 0.000000322 24 6 0.000000760 0.000000982 0.000000542 25 6 0.000000759 0.000000331 0.000000009 26 6 0.000000559 0.000000276 0.000000046 27 6 0.000001180 0.000001391 0.000000688 28 6 0.000001551 0.000001784 0.000000759 29 6 0.000001173 0.000001069 0.000000445 30 6 0.000000480 -0.000000056 -0.000000097 31 6 0.000000283 -0.000000442 -0.000000402 32 1 -0.000003022 0.000003066 0.000002685 33 1 -0.000002272 0.000000806 0.000001015 34 1 0.000000558 0.000000497 0.000000119 35 1 0.000000386 -0.000001968 -0.000001356 36 1 -0.000000772 -0.000003304 -0.000001995 37 1 -0.000001380 -0.000002111 -0.000001055 38 1 -0.000001339 -0.000000942 -0.000000312 39 1 0.000001349 0.000001853 0.000000891 40 1 0.000001328 0.000000662 0.000000146 41 1 0.000001517 0.000001971 0.000000955 42 1 0.000001463 0.000001387 0.000000573 43 1 0.000000223 -0.000000644 -0.000000464 44 1 -0.000001836 -0.000001033 -0.000000207 45 1 -0.000001737 -0.000000667 -0.000000076 46 1 0.000002777 -0.000000363 -0.000000848 47 1 0.000002790 -0.000001872 -0.000001839 48 1 0.000002667 -0.000000855 -0.000001147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001388 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 0.000000029 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= 2.77D-11 DEPred=-6.06D-12 R=-4.58D+00 Trust test=-4.58D+00 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.43037133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 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0.00000 2.09388 A59 2.09683 0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 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0.03181 -0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-4.520241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981724 6.703365 2 9 0 -2.019125 10.795485 2.824707 3 9 0 2.458104 9.483317 0.049520 4 8 0 1.048857 8.394396 4.501523 5 7 0 1.084612 11.154928 5.098721 6 7 0 2.103597 10.869118 5.935406 7 7 0 2.711656 12.476435 4.463107 8 7 0 -0.528919 7.361619 6.475424 9 7 0 3.815436 4.270364 11.915544 10 6 0 3.051753 11.688489 5.515759 11 6 0 1.465387 12.105468 4.226603 12 6 0 -0.144989 10.402898 5.142849 13 6 0 -0.085088 9.167215 4.201969 14 6 0 -1.387789 8.320205 4.370315 15 6 0 -1.375316 7.097887 3.445201 16 6 0 -1.519083 7.872605 5.797878 17 6 0 -2.201536 7.295840 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017121 4.742026 11.213145 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089563 6.420073 10.051924 22 6 0 0.857722 5.856837 10.892157 23 6 0 2.035656 5.320765 10.350529 24 6 0 2.253401 5.355789 8.965939 25 6 0 1.296620 5.918298 8.134727 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200295 9.326765 2.029628 28 6 0 1.345770 9.805284 0.735362 29 6 0 0.387841 10.604193 0.126930 30 6 0 -0.755479 10.928777 0.851344 31 6 0 -0.898598 10.448956 2.144232 32 1 0 4.022044 11.722455 5.992465 33 1 0 0.811003 12.491638 3.458160 34 1 0 0.855568 7.946884 5.349864 35 1 0 -2.243422 8.954077 4.123290 36 1 0 -2.739603 7.103061 8.977558 37 1 0 -0.985865 6.854399 10.483507 38 1 0 0.697902 5.836664 11.965256 39 1 0 3.166204 4.940383 8.551269 40 1 0 1.456556 5.940842 7.062123 41 1 0 1.970595 8.710534 2.476547 42 1 0 0.536248 10.961486 -0.886377 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973296 11.057952 4.870497 45 1 0 -0.280340 10.077086 6.175392 46 1 0 -0.495815 6.482836 3.648751 47 1 0 -2.271332 6.491211 3.599232 48 1 0 -1.345534 7.410965 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412418 3.864391 5.493195 2.824617 0.000000 6 N 5.910260 5.165143 6.057208 3.048400 1.349096 7 N 7.602421 5.281121 5.338800 4.407881 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346031 9 N 9.345299 12.619929 13.031491 8.923526 10.065968 10 C 7.191941 5.809735 5.924101 3.986391 2.080445 11 C 6.560659 3.977837 5.030824 3.744480 1.345030 12 C 4.052739 3.006708 5.793421 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900253 2.441304 3.831318 15 C 3.744720 3.804172 5.649427 2.945058 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247552 17 C 1.715163 6.299912 9.521807 4.943129 5.870298 18 C 2.541923 6.308952 8.757193 4.029347 5.287239 19 C 8.184716 11.505390 12.141616 7.890484 9.068962 20 C 3.980243 7.582669 9.428238 4.687318 5.980280 21 C 4.700862 8.666031 10.766715 6.000075 6.952105 22 C 6.075454 9.886872 11.544495 6.878659 7.853990 23 C 6.760071 10.151443 11.118277 6.680708 7.907176 24 C 6.290422 9.249837 9.827558 5.533088 7.067634 25 C 4.973109 7.935831 8.912293 4.403705 6.056779 26 C 5.254107 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351046 2.646226 3.574199 28 C 7.602111 4.082693 1.345856 4.032708 4.574784 29 C 7.847051 3.620508 2.355493 4.945423 5.050496 30 C 6.924632 2.347068 3.613778 4.796094 4.634360 31 C 5.592083 1.355991 4.072803 3.683832 3.627743 32 H 7.984315 6.884017 6.540508 4.705181 3.122399 33 H 6.735191 3.359735 4.835470 4.234687 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.226001 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211841 10.601492 6.004571 6.788787 37 H 4.427232 8.675079 11.297797 6.503524 7.195648 38 H 6.777358 10.748105 12.584956 7.897624 8.693835 39 H 7.115856 9.693470 9.665370 5.728334 7.407677 40 H 4.910990 7.321449 7.920153 3.569709 5.583904 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885881 4.508840 2.598926 5.990174 6.013279 43 H 7.365885 2.559652 4.513849 5.766150 5.371842 44 H 4.112579 2.312554 6.123381 3.364487 2.072794 45 H 3.470344 3.842728 6.736315 2.720303 2.045497 46 H 4.222263 4.647414 5.539222 2.601403 5.140876 47 H 3.518834 4.380670 6.627271 3.931908 5.938105 48 H 4.645730 3.477142 4.927384 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380603 0.000000 9 N 9.068407 11.139872 7.617361 0.000000 10 C 1.321541 1.358161 5.697717 9.826955 0.000000 11 C 2.203607 1.321642 5.615920 11.226371 2.086229 12 C 2.429331 3.594722 3.342534 9.958029 3.465684 13 C 3.269804 4.340611 2.936964 9.934408 4.233513 14 C 4.597417 5.838519 2.467393 10.020242 5.689192 15 C 5.703169 6.831416 3.157244 10.328867 6.705205 16 C 4.703384 6.393436 1.304070 8.880263 5.960965 17 C 5.984674 7.994719 2.304952 7.760336 7.305169 18 C 5.194359 7.310562 1.376132 6.856446 6.497376 19 C 8.138200 10.270219 6.471682 1.163244 8.984139 20 C 5.559809 7.790013 2.454844 5.389724 6.779429 21 C 6.445904 8.704092 3.724365 4.831495 7.628949 22 C 7.158530 9.412165 4.867718 3.508887 8.229678 23 C 7.090991 9.290981 5.075291 2.592341 8.059490 24 C 6.293121 8.437363 4.238788 3.509740 7.255632 25 C 5.477120 7.648024 2.858155 4.832671 6.575301 26 C 3.964586 4.233876 4.395560 11.256473 4.548126 27 C 4.295336 4.257517 5.159175 11.407782 4.599864 28 C 5.361577 4.785058 6.514159 12.717353 5.413782 29 C 6.062376 5.263823 7.187358 13.814385 6.108322 30 C 5.833143 5.240334 6.663799 13.698330 6.068686 31 C 4.854143 4.745712 5.331747 12.485017 5.339373 32 H 2.100447 2.150474 6.321504 9.521514 1.081605 33 H 3.231117 2.150031 6.100522 12.171414 3.146382 34 H 3.231082 4.974759 1.877824 8.086147 4.341700 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847954 8.886487 3.348829 7.721688 8.157819 37 H 6.807935 9.029074 4.065810 5.637416 8.021802 38 H 7.978763 10.218806 5.828279 3.489238 9.021113 39 H 6.566717 8.585555 4.881132 3.491243 7.400294 40 H 5.096672 7.144518 2.510963 5.648938 6.162089 41 H 4.079323 4.321758 4.904912 10.593074 4.390208 42 H 7.000131 5.970297 8.263760 14.812609 6.916910 43 H 6.638030 5.933157 7.425975 14.616240 6.853806 44 H 3.261435 3.969500 4.054150 10.892014 4.124919 45 H 2.523503 4.200100 2.743278 9.134700 3.759599 46 H 5.587952 6.846479 2.960310 9.582369 6.570371 47 H 6.615420 7.835774 3.473627 10.542388 7.682448 48 H 6.030454 6.810519 4.158383 11.272832 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501839 2.481117 17 C 7.160562 4.732109 4.781806 3.914735 4.692338 18 C 6.613924 4.330556 4.227250 3.662228 4.346127 19 C 10.268394 8.882167 8.852264 8.889933 9.229547 20 C 7.312349 5.297716 5.226337 4.916487 5.464771 21 C 8.287096 6.321786 6.462877 6.129973 6.764716 22 C 9.156652 7.397746 7.523703 7.324270 7.872981 23 C 9.157504 7.596264 7.556290 7.515289 7.904204 24 C 8.284953 6.770642 6.533827 6.570067 6.832352 25 C 7.320040 5.580430 5.284993 5.210182 5.524701 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558090 2.529177 3.631826 3.688566 28 C 4.182574 4.690997 3.804189 4.784421 4.698673 29 C 4.496916 5.048156 4.346782 5.135736 5.139438 30 C 4.208232 4.366493 3.844374 4.425790 4.667762 31 C 3.559315 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522502 4.802870 5.820026 34 H 4.350565 2.660070 1.921380 2.476194 3.053748 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079455 5.685590 5.840670 4.953335 5.698095 37 H 8.528260 6.466958 6.754127 6.299305 7.053277 38 H 9.988678 8.252647 8.483764 8.258402 8.858908 39 H 8.540138 7.240193 6.881382 7.045738 7.166042 40 H 6.785490 5.114539 4.578933 4.582303 4.737128 41 H 3.852727 3.801179 2.722401 3.875236 3.838495 42 H 5.321143 6.093249 5.431090 6.189596 6.110977 43 H 4.874662 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032364 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976826 8.524917 12.813363 9.496714 30 C 5.864424 8.200840 7.933890 12.644181 9.045526 31 C 4.513503 6.829048 6.574373 11.408202 7.713345 32 H 6.750060 7.912175 7.014552 8.774495 7.084396 33 H 5.677944 7.566272 7.154222 11.183167 8.003302 34 H 2.417685 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747035 2.727877 4.584581 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026585 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048372 9.604958 13.828768 10.569448 43 H 6.509403 8.763866 8.638428 13.543823 9.826005 44 H 3.362195 5.082802 4.954852 9.800179 6.064193 45 H 2.556705 3.870143 3.483916 8.044568 4.413736 46 H 2.756316 4.798898 4.170233 8.520046 5.051939 47 H 2.703363 4.533276 4.421756 9.433930 5.597707 48 H 3.435156 5.727175 5.397663 10.191040 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969141 9.001210 8.951524 7.851807 6.651558 27 C 8.629591 9.523770 9.272717 8.061643 6.992793 28 C 10.015896 10.908204 10.631947 9.400223 8.358329 29 C 10.781479 11.774902 11.625485 10.447686 9.322462 30 C 10.267547 11.364195 11.378697 10.293600 9.075443 31 C 8.911679 10.034860 10.111948 9.078057 7.825079 32 H 7.842180 8.271965 7.995005 7.245970 6.760582 33 H 9.008476 9.964290 10.021275 9.128881 8.081763 34 H 5.033268 5.923286 5.770248 4.663015 3.473492 35 H 6.797719 8.063967 8.383912 7.524649 6.151380 36 H 2.939974 4.261398 5.278705 5.289914 4.290119 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145172 1.084696 41 H 8.177823 8.955701 8.572885 7.310711 6.345535 42 H 11.860122 12.841132 12.662307 11.464754 10.363022 43 H 11.002505 12.152020 12.249442 11.209520 9.957834 44 H 7.009856 8.164840 8.485273 7.726504 6.497980 45 H 5.332695 6.430674 6.739303 6.041328 4.860176 46 H 6.416354 7.395328 7.257588 6.091052 4.863692 47 H 6.811931 7.961166 8.093213 7.110832 5.799070 48 H 7.819024 8.911515 8.890398 7.765940 6.489646 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515599 5.422701 6.202833 6.990168 7.062987 33 H 3.023745 3.494092 3.862138 3.852092 3.419341 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101103 36 H 7.271919 8.291043 9.587809 10.018605 9.198272 37 H 8.272841 9.075240 10.448473 11.099853 10.460985 38 H 9.976814 10.542766 11.928126 12.766026 12.311009 39 H 8.078109 8.101664 9.384543 10.524616 10.513292 40 H 5.842169 6.070927 7.414452 8.425314 8.267187 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685957 4.787267 5.492691 5.259211 47 H 4.009712 4.749339 5.680516 6.003725 5.435135 48 H 2.665281 3.207407 3.967527 4.284911 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375219 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969351 4.922938 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828068 8.716046 8.491603 5.176626 5.218848 37 H 9.081408 8.303409 9.184917 5.562256 6.814871 38 H 10.966975 9.020348 10.801488 6.945595 8.936782 39 H 9.376412 7.299072 9.407879 4.962568 8.061067 40 H 7.074991 6.415057 7.504547 2.705037 5.604121 41 H 3.371173 5.063773 4.074919 3.175279 4.530896 42 H 3.392059 7.749085 4.614311 6.934010 6.070669 43 H 2.137670 7.868347 3.948384 6.553170 4.571867 44 H 2.794455 5.162732 2.689586 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551381 3.053844 46 H 4.260976 7.304633 6.152219 2.619820 3.063714 47 H 4.434543 8.526434 6.747282 3.867971 2.518159 48 H 3.081184 7.766454 5.620247 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324933 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303766 4.963535 4.307103 0.000000 40 H 4.756827 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734833 9.995722 7.248846 5.381723 42 H 11.086743 12.184386 13.836704 11.499544 9.446295 43 H 9.712742 11.112632 13.068057 11.481084 9.189794 44 H 5.968999 7.012553 8.966066 8.252768 6.073896 45 H 4.769165 5.426171 7.242973 6.626400 4.572922 46 H 5.815105 6.862369 8.426550 6.310644 3.969461 47 H 5.433233 7.012672 8.901412 7.516285 5.117780 48 H 6.732366 8.112309 9.908608 8.019879 5.635967 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506313 0.000000 45 H 4.540443 7.163628 6.065945 1.773424 0.000000 46 H 3.524185 6.456845 6.094366 4.759446 4.398747 47 H 4.917293 6.927233 6.016206 4.914889 4.843464 48 H 3.562543 5.190036 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593607215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049633036 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1393 610. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000151 -0.000003121 -0.000001990 2 9 -0.000000472 -0.000001525 -0.000000865 3 9 0.000002184 0.000002869 0.000001378 4 8 0.000000651 0.000000786 0.000000337 5 7 -0.000002147 0.000000673 0.000000831 6 7 -0.000002197 0.000001416 0.000001543 7 7 -0.000002875 0.000002129 0.000002163 8 7 0.000000450 -0.000000921 -0.000000721 9 7 0.000000031 0.000001767 0.000001119 10 6 -0.000002722 0.000002420 0.000001999 11 6 -0.000002235 0.000001358 0.000001366 12 6 -0.000001514 -0.000000475 0.000000067 13 6 0.000000199 -0.000000120 -0.000000116 14 6 0.000000754 -0.000001326 -0.000000953 15 6 0.000002375 -0.000001055 -0.000001197 16 6 0.000000302 -0.000001585 -0.000001236 17 6 -0.000000445 -0.000002653 -0.000001675 18 6 -0.000000027 -0.000001517 -0.000000888 19 6 0.000000115 0.000001136 0.000000846 20 6 0.000000010 -0.000000828 -0.000000447 21 6 -0.000000768 -0.000001214 -0.000000696 22 6 -0.000000761 -0.000000569 -0.000000221 23 6 -0.000000056 0.000000565 0.000000330 24 6 0.000000766 0.000000967 0.000000395 25 6 0.000000718 0.000000300 0.000000048 26 6 0.000000509 0.000000296 0.000000096 27 6 0.000001292 0.000001409 0.000000575 28 6 0.000001534 0.000001767 0.000000848 29 6 0.000001211 0.000001068 0.000000424 30 6 0.000000546 -0.000000052 -0.000000201 31 6 0.000000150 -0.000000406 -0.000000280 32 1 -0.000003080 0.000003056 0.000002659 33 1 -0.000002311 0.000000775 0.000001030 34 1 0.000000557 0.000000448 0.000000240 35 1 0.000000367 -0.000001945 -0.000001358 36 1 -0.000000712 -0.000003323 -0.000001994 37 1 -0.000001360 -0.000002075 -0.000001062 38 1 -0.000001316 -0.000000919 -0.000000301 39 1 0.000001349 0.000001812 0.000000898 40 1 0.000001312 0.000000643 0.000000114 41 1 0.000001502 0.000001978 0.000000948 42 1 0.000001450 0.000001389 0.000000590 43 1 0.000000211 -0.000000642 -0.000000468 44 1 -0.000001860 -0.000000983 -0.000000292 45 1 -0.000001738 -0.000000659 -0.000000008 46 1 0.000002754 -0.000000370 -0.000000861 47 1 0.000002779 -0.000001889 -0.000001853 48 1 0.000002667 -0.000000856 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000001387 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 0.000000037 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= -3.18D-12 DEPred=-4.52D-12 R= 7.04D-01 Trust test= 7.04D-01 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.81685539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 -0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 -0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D11 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0.00000 3.14067 D85 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 -0.00000 -0.00000 -0.00417 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03181 D103 0.00085 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-0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-9.837515D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981724 6.703363 2 9 0 -2.019127 10.795476 2.824705 3 9 0 2.458116 9.483334 0.049529 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084605 11.154928 5.098722 6 7 0 2.103594 10.869117 5.935402 7 7 0 2.711641 12.476448 4.463113 8 7 0 -0.528919 7.361613 6.475420 9 7 0 3.815434 4.270360 11.915542 10 6 0 3.051745 11.688496 5.515758 11 6 0 1.465372 12.105477 4.226611 12 6 0 -0.144994 10.402893 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387788 8.320199 4.370312 15 6 0 -1.375310 7.097881 3.445198 16 6 0 -1.519083 7.872599 5.797875 17 6 0 -2.201534 7.295843 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742023 11.213142 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089545 6.420107 10.051925 22 6 0 0.857739 5.856870 10.892159 23 6 0 2.035654 5.320762 10.350527 24 6 0 2.253383 5.355751 8.965933 25 6 0 1.296602 5.918262 8.134721 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200301 9.326771 2.029631 28 6 0 1.345778 9.805294 0.735367 29 6 0 0.387848 10.604202 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898597 10.448953 2.144233 32 1 0 4.022038 11.722463 5.992461 33 1 0 0.810984 12.491649 3.458173 34 1 0 0.855568 7.946880 5.349865 35 1 0 -2.243422 8.954068 4.123285 36 1 0 -2.739599 7.103066 8.977559 37 1 0 -0.985833 6.854463 10.483510 38 1 0 0.697934 5.836726 11.965260 39 1 0 3.166172 4.940317 8.551261 40 1 0 1.456525 5.940780 7.062115 41 1 0 1.970602 8.710543 2.476552 42 1 0 0.536257 10.961498 -0.886371 43 1 0 -1.537081 11.549959 0.426747 44 1 0 -0.973302 11.057944 4.870496 45 1 0 -0.280345 10.077081 6.175392 46 1 0 -0.495810 6.482830 3.648751 47 1 0 -2.271327 6.491204 3.599226 48 1 0 -1.345524 7.410958 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412411 3.864391 5.493188 2.824619 0.000000 6 N 5.910255 5.165142 6.057193 3.048398 1.349096 7 N 7.602413 5.281119 5.338795 4.407889 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031488 8.923523 10.065969 10 C 7.191936 5.809733 5.924086 3.986394 2.080445 11 C 6.560650 3.977836 5.030824 3.744490 1.345030 12 C 4.052731 3.006708 5.793417 2.422943 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744724 3.804171 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299907 9.521808 4.943126 5.870290 18 C 2.541923 6.308948 8.757194 4.029345 5.287235 19 C 8.184715 11.505388 12.141614 7.890481 9.068963 20 C 3.980243 7.582666 9.428238 4.687315 5.980278 21 C 4.700863 8.666017 10.766702 6.000061 6.952077 22 C 6.075454 9.886860 11.544482 6.878646 7.853967 23 C 6.760070 10.151441 11.118275 6.680705 7.907177 24 C 6.290420 9.249845 9.827569 5.533098 7.067659 25 C 4.973107 7.935839 8.912305 4.403717 6.056806 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620508 2.355493 4.945424 5.050489 30 C 6.924630 2.347068 3.613778 4.796094 4.634355 31 C 5.592080 1.355991 4.072803 3.683832 3.627740 32 H 7.984311 6.884015 6.540489 4.705182 3.122399 33 H 6.735180 3.359734 4.835479 4.234698 2.133798 34 H 4.082472 4.770200 5.746513 0.978423 3.226004 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211837 10.601493 6.004568 6.788778 37 H 4.427233 8.675055 11.297775 6.503501 7.195599 38 H 6.777359 10.748087 12.584937 7.897606 8.693798 39 H 7.115854 9.693485 9.665391 5.728353 7.407721 40 H 4.910986 7.321467 7.920179 3.569739 5.583957 41 H 6.562220 4.515097 2.593322 2.247237 3.692667 42 H 8.885881 4.508840 2.598926 5.990174 6.013272 43 H 7.365882 2.559652 4.513849 5.766150 5.371838 44 H 4.112569 2.312553 6.123377 3.364487 2.072793 45 H 3.470336 3.842728 6.736312 2.720304 2.045498 46 H 4.222265 4.647414 5.539233 2.601402 5.140878 47 H 3.518842 4.380667 6.627279 3.931908 5.938105 48 H 4.645735 3.477142 4.927390 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380607 0.000000 9 N 9.068410 11.139880 7.617360 0.000000 10 C 1.321541 1.358160 5.697721 9.826962 0.000000 11 C 2.203606 1.321642 5.615923 11.226376 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157242 10.328864 6.705205 16 C 4.703384 6.393437 1.304071 8.880262 5.960966 17 C 5.984669 7.994712 2.304952 7.760335 7.305164 18 C 5.194357 7.310560 1.376132 6.856445 6.497375 19 C 8.138203 10.270226 6.471681 1.163244 8.984146 20 C 5.559809 7.790014 2.454844 5.389723 6.779430 21 C 6.445876 8.704063 3.724362 4.831495 7.628921 22 C 7.158506 9.412140 4.867715 3.508887 8.229654 23 C 7.090993 9.290987 5.075289 2.592341 8.059495 24 C 6.293151 8.437399 4.238790 3.509740 7.255669 25 C 5.477153 7.648061 2.858158 4.832670 6.575339 26 C 3.964579 4.233876 4.395560 11.256470 4.548122 27 C 4.295325 4.257516 5.159176 11.407780 4.599855 28 C 5.361564 4.785053 6.514160 12.717350 5.413770 29 C 6.062364 5.263817 7.187358 13.814382 6.108311 30 C 5.833135 5.240328 6.663798 13.698328 6.068677 31 C 4.854138 4.745709 5.331746 12.485014 5.339368 32 H 2.100447 2.150474 6.321509 9.521523 1.081604 33 H 3.231117 2.150031 6.100524 12.171417 3.146382 34 H 3.231082 4.974768 1.877823 8.086144 4.341704 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847948 8.886477 3.348828 7.721686 8.157812 37 H 6.807885 9.029020 4.065803 5.637417 8.021749 38 H 7.978723 10.218763 5.828275 3.489238 9.021070 39 H 6.566769 8.585616 4.881136 3.491242 7.400357 40 H 5.096733 7.144584 2.510969 5.648939 6.162157 41 H 4.079311 4.321760 4.904913 10.593071 4.390199 42 H 7.000119 5.970289 8.263761 14.812606 6.916897 43 H 6.638023 5.933150 7.425974 14.616238 6.853798 44 H 3.261437 3.969498 4.054149 10.892014 4.124919 45 H 2.523506 4.200100 2.743278 9.134700 3.759601 46 H 5.587950 6.846486 2.960307 9.582363 6.570374 47 H 6.615420 7.835778 3.473628 10.542387 7.682450 48 H 6.030450 6.810521 4.158381 11.272826 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160553 4.732101 4.781802 3.914735 4.692341 18 C 6.613921 4.330551 4.227248 3.662228 4.346128 19 C 10.268398 8.882166 8.852261 8.889932 9.229543 20 C 7.312348 5.297711 5.226335 4.916486 5.464770 21 C 8.287067 6.321762 6.462862 6.129968 6.764718 22 C 9.156628 7.397726 7.523690 7.324265 7.872982 23 C 9.157507 7.596261 7.556288 7.515288 7.904201 24 C 8.284982 6.770658 6.533836 6.570069 6.832345 25 C 7.320071 5.580448 5.285004 5.210185 5.524694 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688571 28 C 4.182574 4.690994 3.804189 4.784424 4.698680 29 C 4.496914 5.048153 4.346782 5.135738 5.139444 30 C 4.208230 4.366491 3.844374 4.425791 4.667766 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550276 33 H 1.080671 2.848672 3.522509 4.802873 5.820033 34 H 4.350573 2.660071 1.921381 2.476194 3.053747 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079444 5.685581 5.840667 4.953336 5.698099 37 H 8.528209 6.466917 6.754103 6.299297 7.053282 38 H 9.988638 8.252617 8.483746 8.258396 8.858911 39 H 8.540189 7.240222 6.881399 7.045742 7.166032 40 H 6.785547 5.114576 4.578958 4.582309 4.737115 41 H 3.852732 3.801176 2.722401 3.875239 3.838500 42 H 5.321140 6.093246 5.431090 6.189598 6.110983 43 H 4.874658 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193336 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877231 11.756439 8.695975 29 C 6.577051 8.976825 8.524915 12.813361 9.496712 30 C 5.864424 8.200838 7.933888 12.644178 9.045524 31 C 4.513502 6.829044 6.574370 11.408199 7.713342 32 H 6.750062 7.912171 7.014553 8.774504 7.084399 33 H 5.677943 7.566262 7.154218 11.183170 8.003300 34 H 2.417685 4.136963 3.113550 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747041 2.727876 4.584583 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673416 3.409659 40 H 3.766228 4.026578 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763863 8.638426 13.543821 9.826003 44 H 3.362191 5.082793 4.954847 9.800178 6.064189 45 H 2.556703 3.870133 3.483910 8.044566 4.413732 46 H 2.756316 4.798900 4.170232 8.520041 5.051937 47 H 2.703365 4.533284 4.421760 9.433930 5.597709 48 H 3.435156 5.727179 5.397663 10.191036 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969127 9.001198 8.951522 7.851816 6.651569 27 C 8.629577 9.523758 9.272714 8.061654 6.992805 28 C 10.015882 10.908192 10.631945 9.400233 8.358341 29 C 10.781465 11.774889 11.625483 10.447695 9.322473 30 C 10.267533 11.364182 11.378695 10.293609 9.075453 31 C 8.911665 10.034847 10.111946 9.078065 7.825088 32 H 7.842151 8.271941 7.995013 7.246012 6.760623 33 H 9.008448 9.964267 10.021277 9.128908 8.081791 34 H 5.033255 5.923274 5.770245 4.663023 3.473503 35 H 6.797714 8.063963 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085122 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177811 8.955688 8.572883 7.310722 6.345548 42 H 11.860109 12.841119 12.662305 11.464763 10.363032 43 H 11.002491 12.152007 12.249439 11.209529 9.957843 44 H 7.009833 8.164821 8.485270 7.726519 6.497996 45 H 5.332670 6.430653 6.739301 6.041345 4.860196 46 H 6.416356 7.395328 7.257583 6.091042 4.863682 47 H 6.811942 7.961175 8.093213 7.110822 5.799060 48 H 7.819025 8.911514 8.890394 7.765933 6.489640 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515593 5.422689 6.202817 6.990154 7.062977 33 H 3.023753 3.494103 3.862147 3.852097 3.419344 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271916 8.291043 9.587809 10.018605 9.198269 37 H 8.272817 9.075217 10.448450 11.099829 10.460960 38 H 9.976795 10.542747 11.928106 12.766007 12.310990 39 H 8.078127 8.101684 9.384563 10.524635 10.513309 40 H 5.842193 6.070954 7.414477 8.425337 8.267208 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973917 4.903728 4.955803 4.027120 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330250 3.685965 4.787276 5.492699 5.259216 47 H 4.009713 4.749344 5.680522 6.003730 5.435137 48 H 2.665282 3.207411 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969355 4.922947 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828065 8.716041 8.491589 5.176623 5.218849 37 H 9.081383 8.303355 9.184867 5.562234 6.814862 38 H 10.966956 9.020304 10.801449 6.945578 8.936776 39 H 9.376429 7.299141 9.407926 4.962585 8.061072 40 H 7.075012 6.415128 7.504599 2.705067 5.604127 41 H 3.371173 5.063761 4.074931 3.175281 4.530898 42 H 3.392059 7.749069 4.614315 6.934011 6.070670 43 H 2.137670 7.868338 3.948384 6.553170 4.571866 44 H 2.794452 5.162732 2.689580 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053845 46 H 4.260979 7.304634 6.152230 2.619819 3.063715 47 H 4.434543 8.526435 6.747287 3.867972 2.518158 48 H 3.081186 7.766450 5.620255 3.720714 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324949 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303757 4.963536 4.307103 0.000000 40 H 4.756816 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734811 9.995704 7.248867 5.381751 42 H 11.086742 12.184362 13.836684 11.499563 9.446318 43 H 9.712740 11.112608 13.068038 11.481101 9.189814 44 H 5.968990 7.012513 8.966037 8.252795 6.073929 45 H 4.769155 5.426128 7.242942 6.626430 4.572962 46 H 5.815108 6.862373 8.426553 6.310631 3.969444 47 H 5.433243 7.012690 8.901426 7.516269 5.117758 48 H 6.732370 8.112310 9.908608 8.019870 5.635957 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952275 4.506311 0.000000 45 H 4.540442 7.163625 6.065944 1.773425 0.000000 46 H 3.524194 6.456853 6.094371 4.759446 4.398747 47 H 4.917298 6.927238 6.016207 4.914887 4.843465 48 H 3.562546 5.190042 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595793916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051819606 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3617 722. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000304 -0.000003067 -0.000001960 2 9 -0.000000486 -0.000001504 -0.000000888 3 9 0.000002209 0.000002849 0.000001371 4 8 0.000000656 0.000000810 0.000000427 5 7 -0.000001961 0.000000783 0.000001003 6 7 -0.000002361 0.000001423 0.000001355 7 7 -0.000002839 0.000002311 0.000002012 8 7 0.000000407 -0.000000955 -0.000000680 9 7 0.000000114 0.000001696 0.000001197 10 6 -0.000002747 0.000002240 0.000002250 11 6 -0.000002553 0.000001054 0.000001233 12 6 -0.000001346 -0.000000180 0.000000113 13 6 0.000000060 -0.000000144 -0.000000102 14 6 0.000000829 -0.000001187 -0.000001045 15 6 0.000002306 -0.000001129 -0.000001276 16 6 0.000000386 -0.000001720 -0.000001106 17 6 -0.000000282 -0.000002707 -0.000001657 18 6 0.000000011 -0.000001498 -0.000000957 19 6 -0.000000187 0.000001351 0.000000591 20 6 -0.000000044 -0.000000762 -0.000000642 21 6 -0.000000723 -0.000001295 -0.000000591 22 6 -0.000000743 -0.000000610 -0.000000217 23 6 0.000000143 0.000000449 0.000000370 24 6 0.000000747 0.000000985 0.000000559 25 6 0.000000749 0.000000339 0.000000063 26 6 0.000000613 0.000000250 0.000000010 27 6 0.000001153 0.000001390 0.000000708 28 6 0.000001551 0.000001781 0.000000765 29 6 0.000001203 0.000001053 0.000000427 30 6 0.000000461 -0.000000042 -0.000000096 31 6 0.000000246 -0.000000443 -0.000000357 32 1 -0.000003006 0.000003065 0.000002699 33 1 -0.000002245 0.000000804 0.000001041 34 1 0.000000564 0.000000491 0.000000107 35 1 0.000000399 -0.000001973 -0.000001358 36 1 -0.000000798 -0.000003298 -0.000001985 37 1 -0.000001396 -0.000002127 -0.000001048 38 1 -0.000001347 -0.000000955 -0.000000340 39 1 0.000001340 0.000001879 0.000000895 40 1 0.000001343 0.000000670 0.000000153 41 1 0.000001508 0.000001977 0.000000951 42 1 0.000001460 0.000001390 0.000000567 43 1 0.000000216 -0.000000639 -0.000000464 44 1 -0.000001831 -0.000001047 -0.000000183 45 1 -0.000001727 -0.000000679 -0.000000089 46 1 0.000002783 -0.000000361 -0.000000847 47 1 0.000002799 -0.000001865 -0.000001837 48 1 0.000002667 -0.000000854 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001389 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 0.000000048 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= 5.46D-11 DEPred=-9.84D-12 R=-5.55D+00 Trust test=-5.55D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.92846888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.753455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981724 6.703365 2 9 0 -2.019124 10.795488 2.824709 3 9 0 2.458099 9.483311 0.049517 4 8 0 1.048858 8.394397 4.501523 5 7 0 1.084614 11.154929 5.098720 6 7 0 2.103599 10.869119 5.935406 7 7 0 2.711661 12.476432 4.463104 8 7 0 -0.528919 7.361621 6.475425 9 7 0 3.815435 4.270365 11.915545 10 6 0 3.051756 11.688488 5.515758 11 6 0 1.465391 12.105466 4.226600 12 6 0 -0.144988 10.402899 5.142850 13 6 0 -0.085087 9.167216 4.201970 14 6 0 -1.387789 8.320207 4.370316 15 6 0 -1.375317 7.097889 3.445202 16 6 0 -1.519083 7.872607 5.797879 17 6 0 -2.201537 7.295839 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017121 4.742027 11.213146 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089569 6.420061 10.051923 22 6 0 0.857715 5.856825 10.892157 23 6 0 2.035655 5.320765 10.350530 24 6 0 2.253407 5.355801 8.965941 25 6 0 1.296625 5.918310 8.134729 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200293 9.326763 2.029626 28 6 0 1.345767 9.805280 0.735360 29 6 0 0.387838 10.604191 0.126928 30 6 0 -0.755480 10.928777 0.851344 31 6 0 -0.898598 10.448957 2.144233 32 1 0 4.022047 11.722455 5.992465 33 1 0 0.811008 12.491635 3.458156 34 1 0 0.855568 7.946885 5.349864 35 1 0 -2.243422 8.954079 4.123291 36 1 0 -2.739605 7.103060 8.977558 37 1 0 -0.985876 6.854377 10.483506 38 1 0 0.697891 5.836643 11.965254 39 1 0 3.166215 4.940405 8.551272 40 1 0 1.456567 5.940863 7.062127 41 1 0 1.970593 8.710531 2.476545 42 1 0 0.536245 10.961482 -0.886379 43 1 0 -1.537084 11.549961 0.426746 44 1 0 -0.973294 11.057954 4.870498 45 1 0 -0.280338 10.077088 6.175392 46 1 0 -0.495816 6.482838 3.648751 47 1 0 -2.271334 6.491213 3.599235 48 1 0 -1.345536 7.410967 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890320 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412421 3.864390 5.493197 2.824616 0.000000 6 N 5.910262 5.165143 6.057213 3.048401 1.349096 7 N 7.602424 5.281120 5.338802 4.407879 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346032 9 N 9.345299 12.619929 13.031492 8.923526 10.065968 10 C 7.191944 5.809734 5.924105 3.986391 2.080445 11 C 6.560662 3.977836 5.030824 3.744478 1.345030 12 C 4.052742 3.006707 5.793422 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441304 3.831318 15 C 3.744718 3.804173 5.649424 2.945059 5.024435 16 C 1.735699 4.199168 7.173285 2.923547 4.247552 17 C 1.715163 6.299913 9.521806 4.943130 5.870301 18 C 2.541923 6.308953 8.757194 4.029348 5.287241 19 C 8.184716 11.505391 12.141618 7.890485 9.068963 20 C 3.980243 7.582670 9.428239 4.687319 5.980282 21 C 4.700862 8.666035 10.766719 6.000080 6.952115 22 C 6.075454 9.886876 11.544499 6.878664 7.853999 23 C 6.760071 10.151444 11.118278 6.680709 7.907177 24 C 6.290423 9.249834 9.827555 5.533085 7.067627 25 C 4.973110 7.935828 8.912289 4.403701 6.056770 26 C 5.254107 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351045 2.646226 3.574200 28 C 7.602110 4.082693 1.345856 4.032708 4.574786 29 C 7.847050 3.620508 2.355493 4.945423 5.050497 30 C 6.924632 2.347068 3.613778 4.796094 4.634360 31 C 5.592083 1.355991 4.072803 3.683832 3.627743 32 H 7.984318 6.884017 6.540514 4.705181 3.122399 33 H 6.735195 3.359734 4.835467 4.234683 2.133798 34 H 4.082475 4.770199 5.746511 0.978423 3.226000 35 H 2.858042 2.264379 6.243398 3.360864 4.107435 36 H 2.451462 7.211842 10.601492 6.004572 6.788790 37 H 4.427231 8.675087 11.297805 6.503532 7.195665 38 H 6.777357 10.748110 12.584963 7.897630 8.693849 39 H 7.115857 9.693465 9.665364 5.728327 7.407664 40 H 4.910992 7.321442 7.920145 3.569699 5.583887 41 H 6.562219 4.515097 2.593321 2.247236 3.692673 42 H 8.885880 4.508840 2.598926 5.990174 6.013280 43 H 7.365885 2.559652 4.513849 5.766150 5.371842 44 H 4.112581 2.312553 6.123383 3.364487 2.072794 45 H 3.470348 3.842727 6.736316 2.720302 2.045497 46 H 4.222262 4.647414 5.539218 2.601403 5.140875 47 H 3.518831 4.380671 6.627268 3.931908 5.938104 48 H 4.645728 3.477142 4.927381 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380602 0.000000 9 N 9.068407 11.139872 7.617361 0.000000 10 C 1.321541 1.358160 5.697717 9.826955 0.000000 11 C 2.203607 1.321642 5.615920 11.226371 2.086229 12 C 2.429331 3.594722 3.342534 9.958029 3.465684 13 C 3.269805 4.340610 2.936964 9.934409 4.233514 14 C 4.597418 5.838518 2.467393 10.020242 5.689192 15 C 5.703170 6.831415 3.157244 10.328868 6.705205 16 C 4.703385 6.393436 1.304070 8.880263 5.960966 17 C 5.984677 7.994723 2.304951 7.760336 7.305172 18 C 5.194361 7.310564 1.376132 6.856446 6.497378 19 C 8.138201 10.270218 6.471682 1.163244 8.984139 20 C 5.559811 7.790014 2.454844 5.389724 6.779430 21 C 6.445915 8.704104 3.724367 4.831495 7.628961 22 C 7.158540 9.412175 4.867719 3.508887 8.229689 23 C 7.090992 9.290982 5.075291 2.592341 8.059490 24 C 6.293112 8.437352 4.238788 3.509740 7.255622 25 C 5.477110 7.648014 2.858154 4.832670 6.575291 26 C 3.964588 4.233875 4.395561 11.256474 4.548127 27 C 4.295340 4.257518 5.159175 11.407784 4.599867 28 C 5.361581 4.785059 6.514159 12.717355 5.413786 29 C 6.062379 5.263825 7.187358 13.814386 6.108325 30 C 5.833145 5.240335 6.663799 13.698331 6.068687 31 C 4.854144 4.745712 5.331747 12.485017 5.339374 32 H 2.100447 2.150474 6.321504 9.521514 1.081605 33 H 3.231117 2.150031 6.100521 12.171413 3.146382 34 H 3.231082 4.974758 1.877825 8.086148 4.341700 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847957 8.886490 3.348829 7.721689 8.157823 37 H 6.807954 9.029093 4.065812 5.637415 8.021822 38 H 7.978778 10.218822 5.828280 3.489238 9.021129 39 H 6.566701 8.585537 4.881131 3.491243 7.400276 40 H 5.096652 7.144497 2.510961 5.648938 6.162068 41 H 4.079328 4.321759 4.904911 10.593075 4.390211 42 H 7.000135 5.970299 8.263760 14.812610 6.916913 43 H 6.638031 5.933157 7.425975 14.616241 6.853807 44 H 3.261435 3.969501 4.054150 10.892014 4.124919 45 H 2.523502 4.200100 2.743278 9.134700 3.759598 46 H 5.587953 6.846476 2.960311 9.582370 6.570371 47 H 6.615421 7.835773 3.473627 10.542388 7.682448 48 H 6.030456 6.810518 4.158384 11.272833 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160565 4.732112 4.781807 3.914735 4.692336 18 C 6.613926 4.330558 4.227251 3.662229 4.346127 19 C 10.268394 8.882167 8.852264 8.889933 9.229547 20 C 7.312350 5.297717 5.226338 4.916487 5.464771 21 C 8.287106 6.321794 6.462882 6.129975 6.764715 22 C 9.156661 7.397752 7.523707 7.324271 7.872980 23 C 9.157505 7.596264 7.556291 7.515290 7.904205 24 C 8.284944 6.770637 6.533824 6.570067 6.832354 25 C 7.320031 5.580424 5.284989 5.210181 5.524703 26 C 3.187385 2.502704 1.520221 2.534737 3.001853 27 C 3.552205 3.558091 2.529177 3.631825 3.688564 28 C 4.182574 4.690998 3.804189 4.784420 4.698671 29 C 4.496916 5.048157 4.346782 5.135735 5.139437 30 C 4.208232 4.366494 3.844374 4.425790 4.667761 31 C 3.559314 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157874 6.593404 7.550278 33 H 1.080671 2.848673 3.522500 4.802869 5.820024 34 H 4.350563 2.660070 1.921380 2.476194 3.053749 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079459 5.685593 5.840671 4.953335 5.698093 37 H 8.528278 6.466972 6.754136 6.299308 7.053275 38 H 9.988692 8.252657 8.483770 8.258404 8.858906 39 H 8.540123 7.240183 6.881375 7.045737 7.166045 40 H 6.785472 5.114526 4.578925 4.582301 4.737132 41 H 3.852727 3.801180 2.722402 3.875235 3.838492 42 H 5.321143 6.093249 5.431090 6.189595 6.110975 43 H 4.874662 5.049288 4.694473 5.099543 5.381281 44 H 2.731130 1.090579 2.193338 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982824 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769079 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717022 3.032362 2.500799 3.716956 1.403091 22 C 5.971952 4.410328 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942776 3.759972 2.451511 2.424577 25 C 4.148295 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716518 10.204965 6.706515 27 C 4.869220 7.215421 6.517949 10.423900 7.311294 28 C 6.129575 8.516499 7.877232 11.756443 8.695977 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933891 12.644181 9.045527 31 C 4.513503 6.829048 6.574374 11.408202 7.713346 32 H 6.750061 7.912178 7.014554 8.774495 7.084398 33 H 5.677944 7.566276 7.154224 11.183167 8.003303 34 H 2.417686 4.136967 3.113554 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824542 2.747032 2.727877 4.584581 2.163028 38 H 6.862699 5.078098 4.648515 2.672579 3.409082 39 H 6.175030 5.882363 4.631274 2.673416 3.409659 40 H 3.766225 4.026587 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239023 9.652587 6.843388 42 H 7.644922 10.048372 9.604958 13.828769 10.569448 43 H 6.509403 8.763866 8.638428 13.543824 9.826006 44 H 3.362195 5.082804 4.954854 9.800179 6.064193 45 H 2.556705 3.870146 3.483917 8.044567 4.413738 46 H 2.756317 4.798897 4.170233 8.520048 5.051939 47 H 2.703362 4.533273 4.421755 9.433930 5.597705 48 H 3.435156 5.727174 5.397663 10.191042 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969145 9.001215 8.951525 7.851804 6.651555 27 C 8.629595 9.523775 9.272718 8.061640 6.992790 28 C 10.015900 10.908209 10.631948 9.400220 8.358326 29 C 10.781483 11.774906 11.625486 10.447683 9.322459 30 C 10.267551 11.364199 11.378698 10.293597 9.075439 31 C 8.911683 10.034864 10.111949 9.078054 7.825075 32 H 7.842192 8.271976 7.995006 7.245959 6.760570 33 H 9.008486 9.964299 10.021275 9.128873 8.081754 34 H 5.033273 5.923290 5.770249 4.663012 3.473488 35 H 6.797721 8.063968 8.383912 7.524648 6.151378 36 H 2.939972 4.261397 5.278706 5.289916 4.290122 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177828 8.955705 8.572887 7.310708 6.345531 42 H 11.860127 12.841136 12.662308 11.464751 10.363018 43 H 11.002509 12.152024 12.249442 11.209517 9.957831 44 H 7.009863 8.164845 8.485273 7.726499 6.497974 45 H 5.332704 6.430680 6.739303 6.041322 4.860169 46 H 6.416354 7.395328 7.257590 6.091055 4.863696 47 H 6.811927 7.961163 8.093213 7.110835 5.799073 48 H 7.819024 8.911515 8.890399 7.765942 6.489648 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515601 5.422704 6.202837 6.990172 7.062989 33 H 3.023742 3.494089 3.862135 3.852090 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761175 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291044 9.587809 10.018605 9.198272 37 H 8.272849 9.075248 10.448481 11.099861 10.460993 38 H 9.976820 10.542772 11.928133 12.766033 12.311016 39 H 8.078103 8.101657 9.384537 10.524610 10.513286 40 H 5.842161 6.070919 7.414444 8.425306 8.267180 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903734 4.955809 4.027124 45 H 3.453105 4.465717 5.684369 6.108045 5.412635 46 H 3.330244 3.685954 4.787264 5.492688 5.259209 47 H 4.009711 4.749337 5.680514 6.003723 5.435134 48 H 2.665280 3.207406 3.967525 4.284909 3.887963 31 32 33 34 35 31 C 0.000000 32 H 6.375220 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969351 4.922936 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828069 8.716050 8.491607 5.176627 5.218848 37 H 9.081416 8.303429 9.184934 5.562263 6.814874 38 H 10.966981 9.020366 10.801501 6.945600 8.936784 39 H 9.376406 7.299051 9.407864 4.962562 8.061065 40 H 7.074984 6.415035 7.504530 2.705026 5.604119 41 H 3.371173 5.063777 4.074916 3.175279 4.530895 42 H 3.392059 7.749089 4.614309 6.934010 6.070668 43 H 2.137670 7.868349 3.948383 6.553170 4.571866 44 H 2.794455 5.162732 2.689588 3.640505 2.568624 45 H 4.095214 4.609903 3.795319 2.551380 3.053844 46 H 4.260975 7.304633 6.152215 2.619821 3.063714 47 H 4.434543 8.526434 6.747280 3.867971 2.518159 48 H 3.081184 7.766455 5.620244 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324927 0.000000 38 H 4.727211 2.463013 0.000000 39 H 6.303769 4.963535 4.307103 0.000000 40 H 4.756830 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734841 9.995729 7.248839 5.381714 42 H 11.086742 12.184394 13.836711 11.499538 9.446288 43 H 9.712742 11.112640 13.068063 11.481079 9.189788 44 H 5.969001 7.012565 8.966075 8.252759 6.073885 45 H 4.769168 5.426186 7.242983 6.626389 4.572908 46 H 5.815105 6.862367 8.426549 6.310649 3.969467 47 H 5.433230 7.012666 8.901407 7.516290 5.117787 48 H 6.732364 8.112308 9.908607 8.019882 5.635971 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461824 5.952281 4.506314 0.000000 45 H 4.540444 7.163628 6.065946 1.773424 0.000000 46 H 3.524181 6.456842 6.094365 4.759446 4.398747 47 H 4.917290 6.927231 6.016206 4.914889 4.843464 48 H 3.562541 5.190033 4.588576 4.421628 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592843951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048869811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2991 2520. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2756 383. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000135 -0.000003134 -0.000001993 2 9 -0.000000444 -0.000001533 -0.000000887 3 9 0.000002189 0.000002872 0.000001367 4 8 0.000000633 0.000000788 0.000000287 5 7 -0.000002147 0.000000672 0.000000786 6 7 -0.000002175 0.000001435 0.000001539 7 7 -0.000002860 0.000002164 0.000002124 8 7 0.000000447 -0.000000912 -0.000000718 9 7 -0.000000005 0.000001796 0.000001087 10 6 -0.000002759 0.000002375 0.000002026 11 6 -0.000002202 0.000001366 0.000001443 12 6 -0.000001552 -0.000000568 0.000000065 13 6 0.000000275 -0.000000057 -0.000000129 14 6 0.000000721 -0.000001388 -0.000000926 15 6 0.000002410 -0.000001031 -0.000001175 16 6 0.000000338 -0.000001571 -0.000001224 17 6 -0.000000506 -0.000002644 -0.000001662 18 6 -0.000000037 -0.000001485 -0.000000971 19 6 0.000000156 0.000001099 0.000000875 20 6 0.000000012 -0.000000844 -0.000000408 21 6 -0.000000774 -0.000001202 -0.000000675 22 6 -0.000000681 -0.000000605 -0.000000242 23 6 -0.000000115 0.000000599 0.000000339 24 6 0.000000763 0.000000967 0.000000416 25 6 0.000000760 0.000000264 0.000000042 26 6 0.000000476 0.000000315 0.000000118 27 6 0.000001310 0.000001416 0.000000559 28 6 0.000001536 0.000001751 0.000000879 29 6 0.000001190 0.000001084 0.000000419 30 6 0.000000570 -0.000000060 -0.000000220 31 6 0.000000119 -0.000000399 -0.000000233 32 1 -0.000003077 0.000003069 0.000002647 33 1 -0.000002323 0.000000771 0.000001019 34 1 0.000000539 0.000000438 0.000000285 35 1 0.000000354 -0.000001936 -0.000001363 36 1 -0.000000694 -0.000003335 -0.000001987 37 1 -0.000001373 -0.000002063 -0.000001069 38 1 -0.000001322 -0.000000919 -0.000000306 39 1 0.000001344 0.000001816 0.000000900 40 1 0.000001301 0.000000655 0.000000100 41 1 0.000001504 0.000001976 0.000000946 42 1 0.000001447 0.000001389 0.000000593 43 1 0.000000214 -0.000000645 -0.000000471 44 1 -0.000001858 -0.000000969 -0.000000323 45 1 -0.000001741 -0.000000648 0.000000009 46 1 0.000002738 -0.000000369 -0.000000867 47 1 0.000002766 -0.000001901 -0.000001858 48 1 0.000002666 -0.000000857 -0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000001388 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 0.000000042 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= -2.46D-11 DEPred=-1.75D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.56956596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882621D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 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2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000023 0.000004 NO Predicted change in Energy=-1.259979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981723 6.703363 2 9 0 -2.019127 10.795478 2.824706 3 9 0 2.458113 9.483330 0.049527 4 8 0 1.048858 8.394394 4.501523 5 7 0 1.084607 11.154928 5.098722 6 7 0 2.103596 10.869117 5.935402 7 7 0 2.711644 12.476445 4.463111 8 7 0 -0.528919 7.361615 6.475421 9 7 0 3.815435 4.270361 11.915543 10 6 0 3.051747 11.688494 5.515757 11 6 0 1.465375 12.105476 4.226609 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387788 8.320200 4.370313 15 6 0 -1.375312 7.097883 3.445199 16 6 0 -1.519083 7.872601 5.797875 17 6 0 -2.201535 7.295841 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742024 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089549 6.420100 10.051925 22 6 0 0.857735 5.856863 10.892159 23 6 0 2.035655 5.320763 10.350528 24 6 0 2.253387 5.355760 8.965934 25 6 0 1.296606 5.918270 8.134722 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200300 9.326770 2.029630 28 6 0 1.345776 9.805292 0.735366 29 6 0 0.387846 10.604200 0.126934 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022040 11.722461 5.992460 33 1 0 0.810987 12.491648 3.458171 34 1 0 0.855568 7.946881 5.349865 35 1 0 -2.243422 8.954070 4.123286 36 1 0 -2.739601 7.103063 8.977559 37 1 0 -0.985840 6.854449 10.483510 38 1 0 0.697927 5.836712 11.965259 39 1 0 3.166179 4.940332 8.551263 40 1 0 1.456532 5.940794 7.062117 41 1 0 1.970600 8.710540 2.476551 42 1 0 0.536255 10.961495 -0.886372 43 1 0 -1.537081 11.549960 0.426747 44 1 0 -0.973300 11.057945 4.870496 45 1 0 -0.280344 10.077082 6.175392 46 1 0 -0.495812 6.482831 3.648751 47 1 0 -2.271329 6.491206 3.599227 48 1 0 -1.345526 7.410960 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890315 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412414 3.864390 5.493189 2.824619 0.000000 6 N 5.910258 5.165142 6.057195 3.048399 1.349096 7 N 7.602416 5.281118 5.338796 4.407888 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031488 8.923523 10.065968 10 C 7.191938 5.809732 5.924088 3.986394 2.080445 11 C 6.560653 3.977836 5.030825 3.744489 1.345030 12 C 4.052734 3.006708 5.793418 2.422943 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744722 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299908 9.521808 4.943127 5.870293 18 C 2.541923 6.308949 8.757194 4.029345 5.287236 19 C 8.184715 11.505388 12.141614 7.890482 9.068963 20 C 3.980243 7.582666 9.428238 4.687316 5.980279 21 C 4.700863 8.666020 10.766705 6.000064 6.952083 22 C 6.075454 9.886862 11.544485 6.878649 7.853972 23 C 6.760070 10.151441 11.118276 6.680706 7.907177 24 C 6.290420 9.249843 9.827567 5.533096 7.067654 25 C 4.973107 7.935837 8.912302 4.403715 6.056800 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847050 3.620509 2.355493 4.945424 5.050490 30 C 6.924630 2.347068 3.613778 4.796094 4.634355 31 C 5.592080 1.355991 4.072803 3.683832 3.627740 32 H 7.984314 6.884014 6.540492 4.705182 3.122399 33 H 6.735183 3.359734 4.835479 4.234697 2.133798 34 H 4.082473 4.770199 5.746513 0.978423 3.226003 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211838 10.601493 6.004569 6.788781 37 H 4.427233 8.675060 11.297780 6.503506 7.195610 38 H 6.777359 10.748090 12.584941 7.897610 8.693806 39 H 7.115854 9.693482 9.665387 5.728349 7.407711 40 H 4.910987 7.321463 7.920173 3.569733 5.583945 41 H 6.562220 4.515097 2.593321 2.247237 3.692668 42 H 8.885881 4.508840 2.598926 5.990174 6.013273 43 H 7.365883 2.559652 4.513849 5.766150 5.371838 44 H 4.112572 2.312553 6.123378 3.364487 2.072793 45 H 3.470339 3.842728 6.736313 2.720304 2.045498 46 H 4.222264 4.647414 5.539231 2.601402 5.140878 47 H 3.518839 4.380668 6.627277 3.931908 5.938105 48 H 4.645733 3.477142 4.927389 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068409 11.139879 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826961 0.000000 11 C 2.203606 1.321642 5.615922 11.226375 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157243 10.328865 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984672 7.994715 2.304952 7.760335 7.305167 18 C 5.194358 7.310561 1.376132 6.856445 6.497377 19 C 8.138203 10.270225 6.471681 1.163244 8.984145 20 C 5.559810 7.790014 2.454844 5.389723 6.779431 21 C 6.445883 8.704071 3.724362 4.831495 7.628928 22 C 7.158512 9.412146 4.867716 3.508887 8.229660 23 C 7.090993 9.290986 5.075290 2.592341 8.059495 24 C 6.293145 8.437392 4.238789 3.509739 7.255662 25 C 5.477146 7.648053 2.858158 4.832670 6.575332 26 C 3.964580 4.233876 4.395560 11.256471 4.548122 27 C 4.295327 4.257516 5.159175 11.407780 4.599856 28 C 5.361566 4.785054 6.514159 12.717351 5.413772 29 C 6.062366 5.263817 7.187358 13.814383 6.108312 30 C 5.833136 5.240329 6.663798 13.698328 6.068678 31 C 4.854139 4.745709 5.331746 12.485014 5.339368 32 H 2.100447 2.150474 6.321508 9.521522 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231082 4.974767 1.877823 8.086144 4.341704 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847951 8.886481 3.348828 7.721686 8.157816 37 H 6.807897 9.029032 4.065804 5.637416 8.021762 38 H 7.978733 10.218773 5.828276 3.489238 9.021081 39 H 6.566757 8.585604 4.881135 3.491242 7.400344 40 H 5.096719 7.144570 2.510968 5.648938 6.162143 41 H 4.079313 4.321760 4.904913 10.593072 4.390201 42 H 7.000121 5.970290 8.263760 14.812606 6.916898 43 H 6.638024 5.933151 7.425974 14.616238 6.853799 44 H 3.261437 3.969498 4.054148 10.892013 4.124919 45 H 2.523506 4.200100 2.743277 9.134699 3.759601 46 H 5.587951 6.846485 2.960308 9.582364 6.570374 47 H 6.615420 7.835777 3.473629 10.542388 7.682449 48 H 6.030450 6.810520 4.158382 11.272827 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160556 4.732104 4.781803 3.914735 4.692340 18 C 6.613922 4.330552 4.227248 3.662228 4.346127 19 C 10.268398 8.882165 8.852261 8.889932 9.229544 20 C 7.312348 5.297712 5.226335 4.916486 5.464771 21 C 8.287074 6.321767 6.462865 6.129969 6.764718 22 C 9.156633 7.397730 7.523693 7.324266 7.872982 23 C 9.157507 7.596261 7.556288 7.515288 7.904202 24 C 8.284976 6.770654 6.533834 6.570068 6.832347 25 C 7.320064 5.580444 5.285002 5.210184 5.524696 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784424 4.698678 29 C 4.496914 5.048154 4.346782 5.135738 5.139443 30 C 4.208230 4.366492 3.844374 4.425791 4.667765 31 C 3.559314 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522508 4.802873 5.820032 34 H 4.350572 2.660071 1.921381 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079447 5.685584 5.840668 4.953335 5.698097 37 H 8.528220 6.466926 6.754108 6.299298 7.053280 38 H 9.988647 8.252623 8.483749 8.258397 8.858910 39 H 8.540179 7.240215 6.881395 7.045741 7.166035 40 H 6.785535 5.114568 4.578953 4.582307 4.737118 41 H 3.852732 3.801177 2.722401 3.875239 3.838499 42 H 5.321140 6.093246 5.431090 6.189598 6.110982 43 H 4.874658 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193337 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982834 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717579 1.402858 26 C 3.850555 6.217558 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577051 8.976825 8.524916 12.813361 9.496713 30 C 5.864424 8.200838 7.933889 12.644178 9.045525 31 C 4.513502 6.829045 6.574371 11.408200 7.713343 32 H 6.750062 7.912174 7.014554 8.774503 7.084400 33 H 5.677943 7.566264 7.154219 11.183169 8.003301 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673415 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082795 4.954848 9.800178 6.064189 45 H 2.556703 3.870136 3.483911 8.044566 4.413733 46 H 2.756316 4.798899 4.170232 8.520043 5.051937 47 H 2.703364 4.533282 4.421760 9.433930 5.597709 48 H 3.435156 5.727177 5.397663 10.191037 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969130 9.001200 8.951522 7.851814 6.651567 27 C 8.629580 9.523760 9.272715 8.061651 6.992803 28 C 10.015885 10.908195 10.631946 9.400231 8.358339 29 C 10.781468 11.774892 11.625483 10.447693 9.322471 30 C 10.267536 11.364185 11.378695 10.293607 9.075451 31 C 8.911668 10.034850 10.111946 9.078063 7.825086 32 H 7.842159 8.271948 7.995013 7.246004 6.760615 33 H 9.008454 9.964272 10.021276 9.128903 8.081785 34 H 5.033257 5.923276 5.770245 4.663021 3.473501 35 H 6.797715 8.063963 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177814 8.955691 8.572884 7.310720 6.345546 42 H 11.860112 12.841122 12.662305 11.464761 10.363030 43 H 11.002494 12.152010 12.249439 11.209527 9.957841 44 H 7.009838 8.164825 8.485270 7.726515 6.497992 45 H 5.332675 6.430657 6.739301 6.041341 4.860191 46 H 6.416356 7.395328 7.257585 6.091044 4.863685 47 H 6.811940 7.961173 8.093213 7.110825 5.799063 48 H 7.819025 8.911514 8.890395 7.765935 6.489641 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422691 6.202819 6.990155 7.062978 33 H 3.023752 3.494102 3.862147 3.852097 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271917 8.291043 9.587809 10.018605 9.198270 37 H 8.272822 9.075222 10.448455 11.099834 10.460965 38 H 9.976799 10.542751 11.928111 12.766011 12.310994 39 H 8.078123 8.101679 9.384559 10.524631 10.513305 40 H 5.842188 6.070948 7.414472 8.425332 8.267203 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027120 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685964 4.787275 5.492698 5.259215 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665282 3.207410 3.967532 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969354 4.922946 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828066 8.716045 8.491593 5.176624 5.218849 37 H 9.081388 8.303369 9.184877 5.562239 6.814864 38 H 10.966960 9.020316 10.801458 6.945582 8.936778 39 H 9.376425 7.299127 9.407916 4.962581 8.061071 40 H 7.075007 6.415113 7.504588 2.705060 5.604126 41 H 3.371173 5.063763 4.074930 3.175281 4.530897 42 H 3.392059 7.749071 4.614315 6.934011 6.070670 43 H 2.137670 7.868338 3.948384 6.553170 4.571866 44 H 2.794452 5.162732 2.689581 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053845 46 H 4.260978 7.304634 6.152228 2.619820 3.063715 47 H 4.434543 8.526435 6.747286 3.867972 2.518158 48 H 3.081186 7.766450 5.620253 3.720715 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324946 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303758 4.963535 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734816 9.995708 7.248863 5.381745 42 H 11.086742 12.184367 13.836689 11.499559 9.446313 43 H 9.712740 11.112613 13.068042 11.481098 9.189810 44 H 5.968993 7.012521 8.966043 8.252789 6.073922 45 H 4.769158 5.426137 7.242948 6.626423 4.572953 46 H 5.815107 6.862372 8.426552 6.310634 3.969448 47 H 5.433240 7.012686 8.901423 7.516273 5.117764 48 H 6.732369 8.112310 9.908608 8.019872 5.635959 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506311 0.000000 45 H 4.540442 7.163626 6.065944 1.773425 0.000000 46 H 3.524192 6.456852 6.094370 4.759446 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190040 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595268809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051294537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2358 79. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003069 -0.000001949 2 9 -0.000000500 -0.000001501 -0.000000882 3 9 0.000002204 0.000002852 0.000001375 4 8 0.000000646 0.000000805 0.000000429 5 7 -0.000001965 0.000000737 0.000001032 6 7 -0.000002369 0.000001427 0.000001334 7 7 -0.000002821 0.000002301 0.000002040 8 7 0.000000411 -0.000000970 -0.000000646 9 7 0.000000037 0.000001741 0.000001128 10 6 -0.000002750 0.000002257 0.000002237 11 6 -0.000002545 0.000001072 0.000001228 12 6 -0.000001342 -0.000000173 0.000000125 13 6 0.000000083 -0.000000151 -0.000000095 14 6 0.000000827 -0.000001183 -0.000001066 15 6 0.000002308 -0.000001126 -0.000001275 16 6 0.000000412 -0.000001727 -0.000001093 17 6 -0.000000291 -0.000002711 -0.000001638 18 6 0.000000032 -0.000001489 -0.000001006 19 6 0.000000174 0.000001139 0.000000908 20 6 -0.000000041 -0.000000774 -0.000000607 21 6 -0.000000767 -0.000001265 -0.000000676 22 6 -0.000000948 -0.000000517 -0.000000151 23 6 0.000000041 0.000000509 0.000000272 24 6 0.000000768 0.000001002 0.000000330 25 6 0.000000673 0.000000381 0.000000035 26 6 0.000000594 0.000000260 0.000000015 27 6 0.000001153 0.000001391 0.000000707 28 6 0.000001566 0.000001780 0.000000752 29 6 0.000001186 0.000001060 0.000000438 30 6 0.000000465 -0.000000047 -0.000000094 31 6 0.000000271 -0.000000449 -0.000000379 32 1 -0.000003012 0.000003063 0.000002697 33 1 -0.000002262 0.000000806 0.000001023 34 1 0.000000564 0.000000498 0.000000102 35 1 0.000000395 -0.000001971 -0.000001358 36 1 -0.000000790 -0.000003295 -0.000001995 37 1 -0.000001370 -0.000002136 -0.000001048 38 1 -0.000001327 -0.000000966 -0.000000283 39 1 0.000001388 0.000001850 0.000000904 40 1 0.000001347 0.000000662 0.000000176 41 1 0.000001510 0.000001976 0.000000954 42 1 0.000001463 0.000001389 0.000000566 43 1 0.000000218 -0.000000640 -0.000000464 44 1 -0.000001832 -0.000001044 -0.000000187 45 1 -0.000001729 -0.000000672 -0.000000091 46 1 0.000002783 -0.000000361 -0.000000846 47 1 0.000002797 -0.000001865 -0.000001836 48 1 0.000002667 -0.000000854 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001389 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 0.000000048 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= 1.59D-11 DEPred=-1.26D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.38952688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91428 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 -0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 -0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09610 D14 -1.55950 -0.00000 0.00000 -0.00001 -0.00001 -1.55951 D15 2.58407 -0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53484 -0.00000 0.00000 -0.00001 -0.00001 0.53483 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66616 D19 -2.71537 -0.00000 0.00000 -0.00001 -0.00001 -2.71539 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00868 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 -3.13816 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14067 D85 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11492 -0.00000 0.00000 -0.00000 -0.00000 -3.11492 D88 0.01657 -0.00000 0.00000 -0.00000 -0.00000 0.01657 D89 3.13872 -0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D91 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D92 -3.13075 -0.00000 0.00000 -0.00000 -0.00000 -3.13075 D93 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D94 0.00317 -0.00000 0.00000 -0.00000 -0.00000 0.00317 D95 -0.00417 -0.00000 0.00000 0.00000 0.00000 -0.00417 D96 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13311 -0.00000 0.00000 0.00000 0.00000 -3.13311 D99 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D100 0.00480 -0.00000 0.00000 0.00000 0.00000 0.00480 D101 -3.10320 -0.00000 0.00000 -0.00000 -0.00000 -3.10320 D102 0.03181 -0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-1.507656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981722 6.703365 2 9 0 -2.019123 10.795489 2.824710 3 9 0 2.458098 9.483309 0.049516 4 8 0 1.048858 8.394397 4.501523 5 7 0 1.084616 11.154928 5.098720 6 7 0 2.103600 10.869119 5.935406 7 7 0 2.711663 12.476430 4.463103 8 7 0 -0.528919 7.361622 6.475425 9 7 0 3.815436 4.270366 11.915546 10 6 0 3.051757 11.688487 5.515757 11 6 0 1.465393 12.105465 4.226599 12 6 0 -0.144987 10.402900 5.142849 13 6 0 -0.085087 9.167216 4.201970 14 6 0 -1.387789 8.320208 4.370317 15 6 0 -1.375318 7.097890 3.445202 16 6 0 -1.519083 7.872607 5.797879 17 6 0 -2.201537 7.295837 8.059982 18 6 0 -0.887852 7.036260 7.763465 19 6 0 3.017121 4.742028 11.213147 20 6 0 0.112477 6.452950 8.663846 21 6 0 -0.089572 6.420057 10.051923 22 6 0 0.857713 5.856822 10.892157 23 6 0 2.035656 5.320766 10.350531 24 6 0 2.253409 5.355806 8.965942 25 6 0 1.296627 5.918315 8.134729 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200292 9.326762 2.029626 28 6 0 1.345765 9.805279 0.735359 29 6 0 0.387837 10.604190 0.126928 30 6 0 -0.755481 10.928777 0.851344 31 6 0 -0.898598 10.448957 2.144233 32 1 0 4.022049 11.722453 5.992464 33 1 0 0.811010 12.491634 3.458155 34 1 0 0.855568 7.946886 5.349864 35 1 0 -2.243422 8.954081 4.123292 36 1 0 -2.739606 7.103058 8.977557 37 1 0 -0.985881 6.854370 10.483506 38 1 0 0.697887 5.836637 11.965254 39 1 0 3.166219 4.940413 8.551273 40 1 0 1.456570 5.940870 7.062128 41 1 0 1.970592 8.710530 2.476544 42 1 0 0.536244 10.961481 -0.886380 43 1 0 -1.537084 11.549962 0.426746 44 1 0 -0.973293 11.057954 4.870498 45 1 0 -0.280337 10.077088 6.175392 46 1 0 -0.495818 6.482839 3.648751 47 1 0 -2.271335 6.491214 3.599235 48 1 0 -1.345538 7.410968 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890321 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623643 4.241397 4.795003 0.000000 5 N 5.412423 3.864390 5.493198 2.824616 0.000000 6 N 5.910264 5.165143 6.057214 3.048401 1.349096 7 N 7.602426 5.281120 5.338803 4.407878 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346031 9 N 9.345300 12.619930 13.031493 8.923527 10.065967 10 C 7.191945 5.809734 5.924107 3.986390 2.080445 11 C 6.560664 3.977836 5.030824 3.744477 1.345030 12 C 4.052744 3.006707 5.793422 2.422942 1.442018 13 C 4.016829 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441304 3.831317 15 C 3.744717 3.804173 5.649423 2.945059 5.024435 16 C 1.735699 4.199169 7.173284 2.923547 4.247553 17 C 1.715163 6.299914 9.521807 4.943130 5.870303 18 C 2.541923 6.308953 8.757194 4.029349 5.287242 19 C 8.184716 11.505391 12.141618 7.890485 9.068962 20 C 3.980243 7.582670 9.428239 4.687319 5.980282 21 C 4.700862 8.666036 10.766721 6.000082 6.952118 22 C 6.075454 9.886877 11.544501 6.878665 7.854001 23 C 6.760071 10.151444 11.118279 6.680709 7.907177 24 C 6.290423 9.249833 9.827554 5.533084 7.067623 25 C 4.973110 7.935826 8.912288 4.403699 6.056767 26 C 5.254108 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351045 2.646226 3.574201 28 C 7.602110 4.082693 1.345856 4.032708 4.574787 29 C 7.847051 3.620508 2.355493 4.945423 5.050498 30 C 6.924632 2.347068 3.613778 4.796094 4.634361 31 C 5.592084 1.355991 4.072803 3.683832 3.627743 32 H 7.984319 6.884017 6.540516 4.705181 3.122399 33 H 6.735197 3.359734 4.835467 4.234683 2.133798 34 H 4.082475 4.770199 5.746511 0.978423 3.226000 35 H 2.858042 2.264379 6.243398 3.360864 4.107435 36 H 2.451462 7.211843 10.601492 6.004573 6.788792 37 H 4.427231 8.675089 11.297807 6.503535 7.195671 38 H 6.777357 10.748112 12.584966 7.897633 8.693853 39 H 7.115857 9.693463 9.665362 5.728325 7.407658 40 H 4.910992 7.321440 7.920142 3.569695 5.583881 41 H 6.562219 4.515097 2.593322 2.247236 3.692674 42 H 8.885880 4.508840 2.598926 5.990174 6.013281 43 H 7.365885 2.559652 4.513849 5.766150 5.371843 44 H 4.112583 2.312553 6.123383 3.364487 2.072794 45 H 3.470350 3.842727 6.736316 2.720302 2.045497 46 H 4.222260 4.647414 5.539217 2.601403 5.140875 47 H 3.518829 4.380671 6.627267 3.931909 5.938104 48 H 4.645727 3.477142 4.927380 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380601 0.000000 9 N 9.068406 11.139870 7.617362 0.000000 10 C 1.321541 1.358160 5.697716 9.826954 0.000000 11 C 2.203607 1.321642 5.615919 11.226370 2.086229 12 C 2.429331 3.594722 3.342534 9.958029 3.465684 13 C 3.269805 4.340610 2.936964 9.934409 4.233514 14 C 4.597418 5.838518 2.467393 10.020243 5.689192 15 C 5.703170 6.831414 3.157245 10.328870 6.705205 16 C 4.703385 6.393436 1.304070 8.880264 5.960966 17 C 5.984678 7.994724 2.304951 7.760336 7.305173 18 C 5.194361 7.310564 1.376132 6.856446 6.497378 19 C 8.138200 10.270217 6.471683 1.163244 8.984138 20 C 5.559811 7.790014 2.454844 5.389724 6.779430 21 C 6.445918 8.704107 3.724367 4.831495 7.628964 22 C 7.158543 9.412177 4.867719 3.508888 8.229691 23 C 7.090991 9.290980 5.075291 2.592341 8.059489 24 C 6.293108 8.437348 4.238787 3.509740 7.255617 25 C 5.477106 7.648009 2.858154 4.832671 6.575286 26 C 3.964588 4.233875 4.395561 11.256474 4.548128 27 C 4.295341 4.257518 5.159175 11.407785 4.599868 28 C 5.361582 4.785060 6.514159 12.717355 5.413787 29 C 6.062380 5.263826 7.187358 13.814387 6.108326 30 C 5.833146 5.240335 6.663799 13.698332 6.068688 31 C 4.854145 4.745712 5.331747 12.485018 5.339374 32 H 2.100447 2.150474 6.321503 9.521512 1.081605 33 H 3.231117 2.150031 6.100521 12.171413 3.146382 34 H 3.231082 4.974757 1.877825 8.086148 4.341699 35 H 5.084066 6.088947 3.317827 10.925483 6.120038 36 H 6.847959 8.886493 3.348829 7.721690 8.157825 37 H 6.807959 9.029099 4.065812 5.637416 8.021828 38 H 7.978782 10.218826 5.828280 3.489238 9.021134 39 H 6.566694 8.585529 4.881131 3.491243 7.400267 40 H 5.096644 7.144489 2.510961 5.648938 6.162060 41 H 4.079329 4.321759 4.904911 10.593076 4.390212 42 H 7.000136 5.970300 8.263760 14.812611 6.916914 43 H 6.638031 5.933158 7.425975 14.616241 6.853808 44 H 3.261435 3.969501 4.054150 10.892014 4.124919 45 H 2.523502 4.200100 2.743277 9.134700 3.759598 46 H 5.587953 6.846476 2.960311 9.582372 6.570371 47 H 6.615421 7.835773 3.473628 10.542390 7.682448 48 H 6.030456 6.810517 4.158384 11.272835 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742306 2.545382 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160567 4.732114 4.781807 3.914735 4.692336 18 C 6.613926 4.330559 4.227252 3.662229 4.346127 19 C 10.268394 8.882168 8.852265 8.889934 9.229549 20 C 7.312350 5.297717 5.226338 4.916487 5.464771 21 C 8.287109 6.321796 6.462883 6.129975 6.764715 22 C 9.156663 7.397754 7.523709 7.324271 7.872980 23 C 9.157504 7.596264 7.556291 7.515290 7.904206 24 C 8.284940 6.770634 6.533823 6.570066 6.832356 25 C 7.320027 5.580421 5.284988 5.210181 5.524704 26 C 3.187385 2.502704 1.520221 2.534737 3.001852 27 C 3.552205 3.558091 2.529177 3.631825 3.688563 28 C 4.182574 4.690998 3.804189 4.784420 4.698670 29 C 4.496916 5.048157 4.346782 5.135735 5.139436 30 C 4.208232 4.366494 3.844374 4.425790 4.667761 31 C 3.559314 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157875 6.593404 7.550278 33 H 1.080671 2.848673 3.522500 4.802869 5.820023 34 H 4.350563 2.660070 1.921380 2.476194 3.053749 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079461 5.685595 5.840672 4.953335 5.698092 37 H 8.528284 6.466976 6.754138 6.299309 7.053274 38 H 9.988696 8.252660 8.483772 8.258404 8.858906 39 H 8.540116 7.240179 6.881373 7.045736 7.166047 40 H 6.785465 5.114521 4.578922 4.582301 4.737134 41 H 3.852727 3.801180 2.722402 3.875235 3.838492 42 H 5.321144 6.093250 5.431090 6.189595 6.110974 43 H 4.874662 5.049288 4.694473 5.099543 5.381281 44 H 2.731130 1.090579 2.193338 2.813759 4.227907 45 H 3.310541 1.091154 2.181831 2.751613 4.186710 46 H 5.982824 4.209785 2.771396 2.166148 1.092356 47 H 6.773221 4.712259 3.507699 2.172657 1.092990 48 H 5.769079 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726759 6.610506 5.693208 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717022 3.032362 2.500799 3.716956 1.403091 22 C 5.971953 4.410328 3.771841 2.451294 2.424070 23 C 6.314642 5.205893 4.264120 1.429097 2.797385 24 C 5.531962 4.942776 3.759972 2.451512 2.424577 25 C 4.148295 3.760361 2.481851 3.717580 1.402858 26 C 3.850555 6.217561 5.716518 10.204965 6.706515 27 C 4.869220 7.215421 6.517949 10.423901 7.311294 28 C 6.129575 8.516499 7.877233 11.756444 8.695977 29 C 6.577050 8.976826 8.524917 12.813365 9.496715 30 C 5.864424 8.200841 7.933891 12.644182 9.045527 31 C 4.513504 6.829049 6.574374 11.408203 7.713346 32 H 6.750061 7.912179 7.014554 8.774493 7.084397 33 H 5.677944 7.566278 7.154225 11.183166 8.003303 34 H 2.417686 4.136967 3.113554 7.022927 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824542 2.747032 2.727877 4.584581 2.163028 38 H 6.862700 5.078098 4.648515 2.672579 3.409082 39 H 6.175030 5.882363 4.631274 2.673416 3.409659 40 H 3.766225 4.026587 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239023 9.652588 6.843388 42 H 7.644922 10.048372 9.604958 13.828770 10.569448 43 H 6.509403 8.763867 8.638429 13.543824 9.826006 44 H 3.362196 5.082806 4.954854 9.800179 6.064194 45 H 2.556706 3.870148 3.483918 8.044567 4.413738 46 H 2.756317 4.798897 4.170233 8.520050 5.051940 47 H 2.703362 4.533272 4.421755 9.433932 5.597706 48 H 3.435156 5.727173 5.397663 10.191043 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969147 9.001216 8.951525 7.851803 6.651553 27 C 8.629597 9.523776 9.272718 8.061639 6.992788 28 C 10.015902 10.908211 10.631949 9.400219 8.358325 29 C 10.781485 11.774908 11.625486 10.447682 9.322457 30 C 10.267553 11.364200 11.378698 10.293596 9.075438 31 C 8.911685 10.034865 10.111949 9.078053 7.825074 32 H 7.842195 8.271979 7.995004 7.245953 6.760565 33 H 9.008488 9.964301 10.021275 9.128870 8.081751 34 H 5.033274 5.923291 5.770249 4.663010 3.473486 35 H 6.797721 8.063968 8.383912 7.524648 6.151378 36 H 2.939971 4.261396 5.278706 5.289917 4.290122 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177830 8.955707 8.572887 7.310707 6.345530 42 H 11.860128 12.841138 12.662309 11.464750 10.363017 43 H 11.002510 12.152025 12.249442 11.209516 9.957829 44 H 7.009865 8.164847 8.485273 7.726497 6.497972 45 H 5.332706 6.430682 6.739303 6.041319 4.860166 46 H 6.416354 7.395328 7.257591 6.091056 4.863697 47 H 6.811926 7.961162 8.093214 7.110837 5.799075 48 H 7.819024 8.911515 8.890400 7.765944 6.489649 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515601 5.422705 6.202839 6.990173 7.062990 33 H 3.023741 3.494088 3.862135 3.852090 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761175 4.047407 5.008482 5.061355 4.101102 36 H 7.271920 8.291044 9.587809 10.018606 9.198272 37 H 8.272851 9.075250 10.448484 11.099863 10.460995 38 H 9.976822 10.542775 11.928135 12.766035 12.311018 39 H 8.078101 8.101655 9.384535 10.524608 10.513284 40 H 5.842159 6.070916 7.414441 8.425304 8.267177 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903734 4.955809 4.027124 45 H 3.453105 4.465717 5.684369 6.108045 5.412635 46 H 3.330244 3.685954 4.787263 5.492688 5.259209 47 H 4.009711 4.749337 5.680513 6.003723 5.435134 48 H 2.665280 3.207405 3.967524 4.284908 3.887963 31 32 33 34 35 31 C 0.000000 32 H 6.375221 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969350 4.922935 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828070 8.716052 8.491609 5.176627 5.218848 37 H 9.081418 8.303435 9.184940 5.562266 6.814875 38 H 10.966983 9.020371 10.801505 6.945602 8.936785 39 H 9.376404 7.299042 9.407858 4.962560 8.061064 40 H 7.074981 6.415026 7.504524 2.705023 5.604118 41 H 3.371173 5.063778 4.074915 3.175279 4.530894 42 H 3.392059 7.749091 4.614309 6.934010 6.070668 43 H 2.137670 7.868350 3.948383 6.553170 4.571866 44 H 2.794455 5.162732 2.689589 3.640504 2.568624 45 H 4.095214 4.609903 3.795319 2.551380 3.053844 46 H 4.260974 7.304633 6.152215 2.619821 3.063714 47 H 4.434543 8.526434 6.747280 3.867972 2.518159 48 H 3.081184 7.766455 5.620244 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324926 0.000000 38 H 4.727210 2.463013 0.000000 39 H 6.303769 4.963535 4.307103 0.000000 40 H 4.756831 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734843 9.995731 7.248837 5.381711 42 H 11.086743 12.184397 13.836714 11.499536 9.446285 43 H 9.712743 11.112642 13.068065 11.481077 9.189786 44 H 5.969003 7.012570 8.966078 8.252755 6.073881 45 H 4.769171 5.426191 7.242986 6.626386 4.572904 46 H 5.815104 6.862367 8.426549 6.310651 3.969470 47 H 5.433229 7.012664 8.901406 7.516293 5.117791 48 H 6.732363 8.112307 9.908608 8.019884 5.635972 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461824 5.952281 4.506314 0.000000 45 H 4.540444 7.163628 6.065946 1.773424 0.000000 46 H 3.524181 6.456841 6.094365 4.759447 4.398747 47 H 4.917290 6.927231 6.016206 4.914889 4.843464 48 H 3.562541 5.190033 4.588576 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592287672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048313554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000030 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1000. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1000. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2422 616. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000130 -0.000003136 -0.000001993 2 9 -0.000000454 -0.000001531 -0.000000881 3 9 0.000002186 0.000002873 0.000001370 4 8 0.000000633 0.000000788 0.000000294 5 7 -0.000002140 0.000000663 0.000000796 6 7 -0.000002187 0.000001435 0.000001537 7 7 -0.000002856 0.000002161 0.000002136 8 7 0.000000444 -0.000000905 -0.000000740 9 7 0.000000004 0.000001790 0.000001095 10 6 -0.000002751 0.000002383 0.000002015 11 6 -0.000002213 0.000001370 0.000001433 12 6 -0.000001545 -0.000000551 0.000000071 13 6 0.000000261 -0.000000078 -0.000000124 14 6 0.000000725 -0.000001381 -0.000000930 15 6 0.000002407 -0.000001031 -0.000001175 16 6 0.000000339 -0.000001568 -0.000001235 17 6 -0.000000525 -0.000002640 -0.000001654 18 6 -0.000000037 -0.000001484 -0.000000968 19 6 0.000000034 0.000001173 0.000000769 20 6 0.000000020 -0.000000849 -0.000000401 21 6 -0.000000756 -0.000001214 -0.000000654 22 6 -0.000000592 -0.000000649 -0.000000267 23 6 -0.000000097 0.000000590 0.000000344 24 6 0.000000764 0.000000955 0.000000529 25 6 0.000000778 0.000000255 0.000000055 26 6 0.000000483 0.000000313 0.000000118 27 6 0.000001310 0.000001417 0.000000558 28 6 0.000001536 0.000001752 0.000000876 29 6 0.000001196 0.000001082 0.000000420 30 6 0.000000566 -0.000000058 -0.000000220 31 6 0.000000129 -0.000000403 -0.000000242 32 1 -0.000003079 0.000003067 0.000002648 33 1 -0.000002321 0.000000771 0.000001022 34 1 0.000000545 0.000000440 0.000000278 35 1 0.000000356 -0.000001940 -0.000001360 36 1 -0.000000698 -0.000003336 -0.000001984 37 1 -0.000001379 -0.000002058 -0.000001064 38 1 -0.000001321 -0.000000914 -0.000000324 39 1 0.000001327 0.000001821 0.000000902 40 1 0.000001302 0.000000652 0.000000090 41 1 0.000001503 0.000001977 0.000000946 42 1 0.000001447 0.000001389 0.000000593 43 1 0.000000213 -0.000000644 -0.000000471 44 1 -0.000001858 -0.000000971 -0.000000320 45 1 -0.000001743 -0.000000648 0.000000005 46 1 0.000002740 -0.000000369 -0.000000866 47 1 0.000002768 -0.000001900 -0.000001858 48 1 0.000002666 -0.000000858 -0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000045 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= -4.27D-11 DEPred=-1.51D-11 R= 2.84D+00 Trust test= 2.84D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-4.02618210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882620D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.434602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981721 6.703363 2 9 0 -2.019126 10.795479 2.824706 3 9 0 2.458112 9.483330 0.049527 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084607 11.154928 5.098722 6 7 0 2.103597 10.869116 5.935402 7 7 0 2.711645 12.476445 4.463111 8 7 0 -0.528919 7.361615 6.475422 9 7 0 3.815435 4.270362 11.915543 10 6 0 3.051748 11.688493 5.515757 11 6 0 1.465375 12.105476 4.226610 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387788 8.320201 4.370313 15 6 0 -1.375312 7.097883 3.445199 16 6 0 -1.519083 7.872601 5.797875 17 6 0 -2.201535 7.295840 8.059982 18 6 0 -0.887851 7.036259 7.763463 19 6 0 3.017120 4.742025 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089550 6.420099 10.051925 22 6 0 0.857734 5.856862 10.892159 23 6 0 2.035655 5.320763 10.350528 24 6 0 2.253388 5.355762 8.965935 25 6 0 1.296607 5.918272 8.134723 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200300 9.326770 2.029630 28 6 0 1.345776 9.805292 0.735366 29 6 0 0.387846 10.604200 0.126934 30 6 0 -0.755477 10.928779 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022041 11.722460 5.992460 33 1 0 0.810987 12.491648 3.458172 34 1 0 0.855568 7.946881 5.349865 35 1 0 -2.243422 8.954071 4.123286 36 1 0 -2.739601 7.103061 8.977558 37 1 0 -0.985841 6.854447 10.483509 38 1 0 0.697926 5.836710 11.965259 39 1 0 3.166181 4.940335 8.551264 40 1 0 1.456533 5.940796 7.062117 41 1 0 1.970600 8.710540 2.476550 42 1 0 0.536255 10.961495 -0.886372 43 1 0 -1.537081 11.549960 0.426747 44 1 0 -0.973299 11.057945 4.870496 45 1 0 -0.280343 10.077082 6.175392 46 1 0 -0.495812 6.482832 3.648751 47 1 0 -2.271329 6.491206 3.599227 48 1 0 -1.345527 7.410960 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412415 3.864390 5.493189 2.824619 0.000000 6 N 5.910259 5.165142 6.057195 3.048399 1.349096 7 N 7.602417 5.281118 5.338796 4.407888 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031489 8.923523 10.065968 10 C 7.191940 5.809732 5.924088 3.986394 2.080445 11 C 6.560654 3.977836 5.030825 3.744489 1.345030 12 C 4.052735 3.006708 5.793418 2.422943 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744722 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299909 9.521808 4.943127 5.870294 18 C 2.541923 6.308949 8.757194 4.029345 5.287236 19 C 8.184715 11.505388 12.141615 7.890482 9.068963 20 C 3.980243 7.582666 9.428238 4.687316 5.980279 21 C 4.700863 8.666020 10.766705 6.000065 6.952084 22 C 6.075454 9.886862 11.544486 6.878649 7.853972 23 C 6.760070 10.151441 11.118276 6.680706 7.907176 24 C 6.290420 9.249842 9.827566 5.533096 7.067652 25 C 4.973107 7.935837 8.912302 4.403714 6.056799 26 C 5.254106 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847051 3.620509 2.355493 4.945424 5.050490 30 C 6.924631 2.347068 3.613778 4.796094 4.634355 31 C 5.592081 1.355991 4.072803 3.683832 3.627740 32 H 7.984315 6.884015 6.540492 4.705182 3.122399 33 H 6.735184 3.359734 4.835479 4.234697 2.133798 34 H 4.082473 4.770199 5.746513 0.978423 3.226003 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211838 10.601493 6.004569 6.788782 37 H 4.427233 8.675060 11.297780 6.503507 7.195612 38 H 6.777359 10.748091 12.584942 7.897610 8.693808 39 H 7.115854 9.693481 9.665386 5.728348 7.407709 40 H 4.910987 7.321462 7.920173 3.569731 5.583943 41 H 6.562220 4.515097 2.593321 2.247237 3.692668 42 H 8.885881 4.508840 2.598926 5.990174 6.013273 43 H 7.365883 2.559652 4.513849 5.766150 5.371838 44 H 4.112574 2.312553 6.123378 3.364487 2.072793 45 H 3.470340 3.842728 6.736313 2.720304 2.045498 46 H 4.222263 4.647414 5.539231 2.601402 5.140878 47 H 3.518838 4.380668 6.627277 3.931908 5.938105 48 H 4.645733 3.477142 4.927389 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068408 11.139878 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826960 0.000000 11 C 2.203606 1.321642 5.615922 11.226374 2.086229 12 C 2.429332 3.594723 3.342532 9.958027 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157243 10.328865 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984673 7.994716 2.304952 7.760335 7.305168 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138202 10.270224 6.471681 1.163244 8.984144 20 C 5.559810 7.790014 2.454844 5.389723 6.779431 21 C 6.445884 8.704071 3.724362 4.831495 7.628929 22 C 7.158513 9.412147 4.867716 3.508887 8.229661 23 C 7.090993 9.290986 5.075290 2.592341 8.059494 24 C 6.293143 8.437390 4.238789 3.509740 7.255660 25 C 5.477144 7.648052 2.858158 4.832670 6.575330 26 C 3.964580 4.233876 4.395560 11.256471 4.548122 27 C 4.295326 4.257516 5.159175 11.407780 4.599856 28 C 5.361566 4.785054 6.514159 12.717351 5.413772 29 C 6.062366 5.263818 7.187358 13.814383 6.108312 30 C 5.833136 5.240329 6.663798 13.698328 6.068678 31 C 4.854139 4.745709 5.331746 12.485014 5.339368 32 H 2.100447 2.150474 6.321508 9.521521 1.081604 33 H 3.231117 2.150031 6.100523 12.171416 3.146382 34 H 3.231082 4.974766 1.877823 8.086144 4.341704 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847952 8.886482 3.348828 7.721686 8.157817 37 H 6.807899 9.029034 4.065804 5.637417 8.021764 38 H 7.978734 10.218775 5.828276 3.489238 9.021082 39 H 6.566755 8.585601 4.881135 3.491242 7.400341 40 H 5.096716 7.144567 2.510968 5.648938 6.162140 41 H 4.079313 4.321760 4.904913 10.593072 4.390201 42 H 7.000121 5.970290 8.263760 14.812606 6.916898 43 H 6.638024 5.933151 7.425974 14.616238 6.853799 44 H 3.261437 3.969498 4.054148 10.892013 4.124919 45 H 2.523506 4.200100 2.743277 9.134699 3.759601 46 H 5.587951 6.846485 2.960308 9.582365 6.570374 47 H 6.615420 7.835777 3.473629 10.542389 7.682449 48 H 6.030450 6.810520 4.158382 11.272828 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160557 4.732105 4.781804 3.914735 4.692340 18 C 6.613922 4.330552 4.227248 3.662228 4.346128 19 C 10.268397 8.882165 8.852262 8.889932 9.229545 20 C 7.312348 5.297712 5.226335 4.916486 5.464771 21 C 8.287075 6.321768 6.462866 6.129969 6.764718 22 C 9.156634 7.397730 7.523693 7.324266 7.872982 23 C 9.157506 7.596261 7.556288 7.515288 7.904203 24 C 8.284975 6.770653 6.533834 6.570068 6.832348 25 C 7.320063 5.580443 5.285001 5.210184 5.524696 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784424 4.698678 29 C 4.496914 5.048154 4.346782 5.135738 5.139443 30 C 4.208230 4.366492 3.844374 4.425791 4.667765 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522508 4.802873 5.820032 34 H 4.350572 2.660070 1.921381 2.476194 3.053748 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079449 5.685585 5.840669 4.953335 5.698097 37 H 8.528222 6.466927 6.754109 6.299299 7.053280 38 H 9.988648 8.252624 8.483750 8.258397 8.858911 39 H 8.540176 7.240214 6.881394 7.045741 7.166036 40 H 6.785533 5.114566 4.578952 4.582307 4.737119 41 H 3.852732 3.801177 2.722401 3.875239 3.838499 42 H 5.321140 6.093246 5.431090 6.189598 6.110981 43 H 4.874659 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193336 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982834 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716516 10.204962 6.706512 27 C 4.869222 7.215421 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577051 8.976825 8.524916 12.813361 9.496713 30 C 5.864424 8.200839 7.933889 12.644179 9.045525 31 C 4.513502 6.829045 6.574371 11.408200 7.713343 32 H 6.750062 7.912175 7.014554 8.774502 7.084400 33 H 5.677943 7.566265 7.154219 11.183169 8.003301 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942009 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843387 42 H 7.644923 10.048371 9.604957 13.828766 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082797 4.954848 9.800177 6.064189 45 H 2.556704 3.870138 3.483911 8.044566 4.413733 46 H 2.756316 4.798899 4.170232 8.520043 5.051937 47 H 2.703364 4.533281 4.421760 9.433931 5.597709 48 H 3.435156 5.727177 5.397663 10.191037 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969130 9.001201 8.951522 7.851814 6.651566 27 C 8.629581 9.523761 9.272715 8.061651 6.992802 28 C 10.015886 10.908195 10.631946 9.400231 8.358338 29 C 10.781469 11.774892 11.625483 10.447693 9.322470 30 C 10.267536 11.364185 11.378695 10.293606 9.075450 31 C 8.911668 10.034850 10.111946 9.078063 7.825086 32 H 7.842160 8.271948 7.995012 7.246002 6.760613 33 H 9.008455 9.964273 10.021276 9.128902 8.081784 34 H 5.033258 5.923277 5.770245 4.663021 3.473500 35 H 6.797715 8.063963 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278702 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177814 8.955692 8.572884 7.310719 6.345545 42 H 11.860112 12.841122 12.662305 11.464761 10.363030 43 H 11.002494 12.152010 12.249439 11.209526 9.957841 44 H 7.009839 8.164825 8.485270 7.726514 6.497992 45 H 5.332676 6.430658 6.739300 6.041340 4.860190 46 H 6.416356 7.395329 7.257585 6.091045 4.863685 47 H 6.811940 7.961174 8.093214 7.110826 5.799064 48 H 7.819025 8.911515 8.890395 7.765936 6.489642 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422691 6.202819 6.990155 7.062978 33 H 3.023752 3.494102 3.862147 3.852097 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272823 9.075223 10.448455 11.099835 10.460966 38 H 9.976800 10.542752 11.928111 12.766012 12.310995 39 H 8.078123 8.101679 9.384558 10.524630 10.513305 40 H 5.842187 6.070947 7.414471 8.425331 8.267202 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027120 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685964 4.787275 5.492698 5.259215 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665281 3.207410 3.967531 4.284915 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969354 4.922946 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828067 8.716046 8.491594 5.176624 5.218849 37 H 9.081389 8.303371 9.184879 5.562240 6.814864 38 H 10.966961 9.020317 10.801459 6.945582 8.936778 39 H 9.376425 7.299123 9.407914 4.962580 8.061071 40 H 7.075006 6.415110 7.504586 2.705059 5.604125 41 H 3.371173 5.063763 4.074930 3.175281 4.530897 42 H 3.392059 7.749071 4.614315 6.934011 6.070670 43 H 2.137671 7.868338 3.948384 6.553170 4.571866 44 H 2.794452 5.162732 2.689580 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551381 3.053845 46 H 4.260978 7.304634 6.152229 2.619820 3.063715 47 H 4.434543 8.526435 6.747286 3.867972 2.518158 48 H 3.081186 7.766450 5.620253 3.720715 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324946 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303758 4.963536 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187374 8.734817 9.995709 7.248862 5.381744 42 H 11.086743 12.184368 13.836689 11.499558 9.446312 43 H 9.712741 11.112614 13.068043 11.481097 9.189809 44 H 5.968994 7.012523 8.966044 8.252787 6.073920 45 H 4.769160 5.426138 7.242949 6.626421 4.572951 46 H 5.815106 6.862372 8.426553 6.310635 3.969449 47 H 5.433239 7.012686 8.901423 7.516275 5.117765 48 H 6.732368 8.112310 9.908608 8.019873 5.635960 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506311 0.000000 45 H 4.540442 7.163626 6.065944 1.773425 0.000000 46 H 3.524192 6.456851 6.094370 4.759446 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190040 4.588580 4.421625 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595062394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051088130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000030 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3335 927. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000332 -0.000003064 -0.000001948 2 9 -0.000000499 -0.000001501 -0.000000882 3 9 0.000002212 0.000002849 0.000001371 4 8 0.000000643 0.000000804 0.000000442 5 7 -0.000001928 0.000000730 0.000001064 6 7 -0.000002411 0.000001443 0.000001293 7 7 -0.000002792 0.000002329 0.000002023 8 7 0.000000409 -0.000000962 -0.000000667 9 7 0.000000119 0.000001692 0.000001201 10 6 -0.000002750 0.000002233 0.000002267 11 6 -0.000002602 0.000001035 0.000001231 12 6 -0.000001321 -0.000000140 0.000000126 13 6 0.000000068 -0.000000154 -0.000000102 14 6 0.000000835 -0.000001169 -0.000001073 15 6 0.000002303 -0.000001132 -0.000001280 16 6 0.000000421 -0.000001744 -0.000001078 17 6 -0.000000302 -0.000002708 -0.000001637 18 6 0.000000024 -0.000001485 -0.000001020 19 6 -0.000000223 0.000001375 0.000000561 20 6 -0.000000036 -0.000000770 -0.000000625 21 6 -0.000000751 -0.000001285 -0.000000581 22 6 -0.000000737 -0.000000616 -0.000000223 23 6 0.000000198 0.000000418 0.000000395 24 6 0.000000746 0.000000985 0.000000582 25 6 0.000000753 0.000000345 0.000000033 26 6 0.000000595 0.000000259 0.000000005 27 6 0.000001136 0.000001391 0.000000725 28 6 0.000001566 0.000001781 0.000000750 29 6 0.000001184 0.000001062 0.000000434 30 6 0.000000453 -0.000000047 -0.000000077 31 6 0.000000289 -0.000000458 -0.000000386 32 1 -0.000003003 0.000003066 0.000002699 33 1 -0.000002256 0.000000812 0.000001022 34 1 0.000000569 0.000000501 0.000000092 35 1 0.000000398 -0.000001974 -0.000001357 36 1 -0.000000796 -0.000003295 -0.000001989 37 1 -0.000001389 -0.000002127 -0.000001055 38 1 -0.000001354 -0.000000948 -0.000000333 39 1 0.000001337 0.000001877 0.000000887 40 1 0.000001336 0.000000668 0.000000162 41 1 0.000001512 0.000001976 0.000000952 42 1 0.000001465 0.000001390 0.000000563 43 1 0.000000220 -0.000000640 -0.000000464 44 1 -0.000001830 -0.000001051 -0.000000180 45 1 -0.000001729 -0.000000674 -0.000000101 46 1 0.000002784 -0.000000360 -0.000000845 47 1 0.000002799 -0.000001864 -0.000001836 48 1 0.000002667 -0.000000854 -0.000001139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001389 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 0.000000050 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= 5.37D-11 DEPred=-1.43D-11 R=-3.74D+00 Trust test=-3.74D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-4.70470582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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0.03181 -0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.607770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981721 6.703364 2 9 0 -2.019123 10.795490 2.824710 3 9 0 2.458097 9.483308 0.049515 4 8 0 1.048857 8.394397 4.501522 5 7 0 1.084617 11.154928 5.098720 6 7 0 2.103601 10.869118 5.935407 7 7 0 2.711665 12.476428 4.463103 8 7 0 -0.528919 7.361622 6.475425 9 7 0 3.815436 4.270368 11.915547 10 6 0 3.051759 11.688485 5.515758 11 6 0 1.465394 12.105464 4.226599 12 6 0 -0.144986 10.402900 5.142849 13 6 0 -0.085087 9.167217 4.201970 14 6 0 -1.387789 8.320209 4.370317 15 6 0 -1.375319 7.097891 3.445202 16 6 0 -1.519083 7.872607 5.797879 17 6 0 -2.201538 7.295836 8.059982 18 6 0 -0.887852 7.036260 7.763465 19 6 0 3.017121 4.742030 11.213147 20 6 0 0.112477 6.452950 8.663846 21 6 0 -0.089573 6.420055 10.051923 22 6 0 0.857712 5.856820 10.892157 23 6 0 2.035656 5.320767 10.350531 24 6 0 2.253411 5.355810 8.965942 25 6 0 1.296629 5.918318 8.134730 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200292 9.326762 2.029625 28 6 0 1.345765 9.805278 0.735358 29 6 0 0.387837 10.604190 0.126928 30 6 0 -0.755481 10.928777 0.851344 31 6 0 -0.898598 10.448958 2.144233 32 1 0 4.022050 11.722451 5.992465 33 1 0 0.811012 12.491633 3.458155 34 1 0 0.855568 7.946886 5.349864 35 1 0 -2.243422 8.954081 4.123292 36 1 0 -2.739606 7.103056 8.977556 37 1 0 -0.985883 6.854365 10.483506 38 1 0 0.697885 5.836633 11.965253 39 1 0 3.166221 4.940419 8.551274 40 1 0 1.456573 5.940875 7.062128 41 1 0 1.970591 8.710529 2.476544 42 1 0 0.536243 10.961481 -0.886380 43 1 0 -1.537084 11.549962 0.426747 44 1 0 -0.973292 11.057955 4.870498 45 1 0 -0.280337 10.077088 6.175392 46 1 0 -0.495819 6.482839 3.648750 47 1 0 -2.271336 6.491215 3.599235 48 1 0 -1.345539 7.410969 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890322 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623643 4.241397 4.795003 0.000000 5 N 5.412424 3.864391 5.493199 2.824616 0.000000 6 N 5.910264 5.165143 6.057215 3.048401 1.349096 7 N 7.602427 5.281121 5.338804 4.407878 2.190356 8 N 2.553866 5.228755 7.397035 2.729889 4.346030 9 N 9.345299 12.619929 13.031493 8.923527 10.065966 10 C 7.191946 5.809735 5.924108 3.986390 2.080445 11 C 6.560665 3.977837 5.030825 3.744477 1.345030 12 C 4.052745 3.006707 5.793423 2.422942 1.442018 13 C 4.016830 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900251 2.441304 3.831317 15 C 3.744716 3.804173 5.649423 2.945059 5.024435 16 C 1.735699 4.199169 7.173284 2.923547 4.247553 17 C 1.715163 6.299914 9.521807 4.943130 5.870304 18 C 2.541923 6.308953 8.757194 4.029349 5.287242 19 C 8.184716 11.505390 12.141618 7.890485 9.068961 20 C 3.980243 7.582670 9.428239 4.687319 5.980282 21 C 4.700862 8.666037 10.766722 6.000083 6.952119 22 C 6.075454 9.886877 11.544502 6.878666 7.854002 23 C 6.760071 10.151443 11.118279 6.680709 7.907175 24 C 6.290423 9.249832 9.827554 5.533083 7.067620 25 C 4.973110 7.935826 8.912287 4.403698 6.056764 26 C 5.254108 2.376366 3.627589 2.356926 2.961221 27 C 6.423441 3.626838 2.351045 2.646226 3.574201 28 C 7.602111 4.082693 1.345856 4.032708 4.574787 29 C 7.847051 3.620508 2.355493 4.945423 5.050498 30 C 6.924633 2.347068 3.613778 4.796094 4.634361 31 C 5.592084 1.355991 4.072803 3.683832 3.627744 32 H 7.984320 6.884017 6.540517 4.705181 3.122399 33 H 6.735198 3.359735 4.835467 4.234682 2.133798 34 H 4.082475 4.770199 5.746511 0.978423 3.225999 35 H 2.858042 2.264379 6.243398 3.360864 4.107435 36 H 2.451462 7.211843 10.601492 6.004573 6.788794 37 H 4.427231 8.675091 11.297809 6.503537 7.195674 38 H 6.777357 10.748113 12.584967 7.897634 8.693854 39 H 7.115858 9.693461 9.665360 5.728323 7.407653 40 H 4.910993 7.321439 7.920140 3.569693 5.583876 41 H 6.562219 4.515097 2.593322 2.247236 3.692674 42 H 8.885881 4.508840 2.598926 5.990174 6.013282 43 H 7.365886 2.559652 4.513849 5.766150 5.371843 44 H 4.112585 2.312553 6.123383 3.364487 2.072794 45 H 3.470351 3.842727 6.736316 2.720303 2.045497 46 H 4.222260 4.647414 5.539217 2.601403 5.140875 47 H 3.518828 4.380671 6.627267 3.931909 5.938104 48 H 4.645727 3.477142 4.927380 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418632 6.380601 0.000000 9 N 9.068404 11.139867 7.617361 0.000000 10 C 1.321541 1.358161 5.697715 9.826951 0.000000 11 C 2.203607 1.321642 5.615918 11.226368 2.086229 12 C 2.429331 3.594722 3.342534 9.958028 3.465684 13 C 3.269805 4.340610 2.936964 9.934409 4.233514 14 C 4.597417 5.838518 2.467393 10.020242 5.689192 15 C 5.703170 6.831414 3.157245 10.328870 6.705205 16 C 4.703385 6.393436 1.304070 8.880264 5.960966 17 C 5.984679 7.994725 2.304951 7.760336 7.305174 18 C 5.194361 7.310564 1.376132 6.856446 6.497378 19 C 8.138198 10.270215 6.471682 1.163244 8.984135 20 C 5.559810 7.790013 2.454844 5.389724 6.779429 21 C 6.445919 8.704108 3.724367 4.831495 7.628965 22 C 7.158543 9.412177 4.867720 3.508887 8.229692 23 C 7.090990 9.290978 5.075291 2.592341 8.059487 24 C 6.293104 8.437343 4.238787 3.509740 7.255612 25 C 5.477102 7.648005 2.858154 4.832670 6.575282 26 C 3.964588 4.233876 4.395560 11.256474 4.548128 27 C 4.295341 4.257518 5.159175 11.407784 4.599868 28 C 5.361583 4.785061 6.514159 12.717355 5.413788 29 C 6.062381 5.263827 7.187358 13.814386 6.108328 30 C 5.833147 5.240337 6.663799 13.698331 6.068689 31 C 4.854145 4.745713 5.331747 12.485017 5.339375 32 H 2.100447 2.150474 6.321502 9.521508 1.081605 33 H 3.231117 2.150031 6.100520 12.171411 3.146382 34 H 3.231081 4.974756 1.877825 8.086148 4.341698 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847960 8.886494 3.348829 7.721689 8.157826 37 H 6.807962 9.029103 4.065813 5.637415 8.021832 38 H 7.978784 10.218828 5.828281 3.489238 9.021136 39 H 6.566688 8.585523 4.881131 3.491243 7.400261 40 H 5.096639 7.144484 2.510961 5.648938 6.162054 41 H 4.079329 4.321759 4.904911 10.593076 4.390213 42 H 7.000137 5.970301 8.263760 14.812610 6.916916 43 H 6.638032 5.933159 7.425975 14.616241 6.853809 44 H 3.261435 3.969501 4.054150 10.892013 4.124919 45 H 2.523502 4.200100 2.743277 9.134699 3.759598 46 H 5.587953 6.846476 2.960312 9.582373 6.570371 47 H 6.615421 7.835773 3.473628 10.542390 7.682448 48 H 6.030456 6.810518 4.158385 11.272835 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322333 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809993 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952895 2.505850 1.501839 2.481117 17 C 7.160568 4.732115 4.781808 3.914735 4.692335 18 C 6.613926 4.330559 4.227252 3.662229 4.346127 19 C 10.268392 8.882167 8.852264 8.889934 9.229549 20 C 7.312349 5.297717 5.226338 4.916487 5.464772 21 C 8.287110 6.321798 6.462884 6.129975 6.764715 22 C 9.156664 7.397755 7.523709 7.324272 7.872980 23 C 9.157502 7.596264 7.556291 7.515290 7.904207 24 C 8.284937 6.770633 6.533822 6.570066 6.832357 25 C 7.320024 5.580419 5.284987 5.210181 5.524705 26 C 3.187385 2.502704 1.520221 2.534737 3.001852 27 C 3.552205 3.558091 2.529177 3.631825 3.688563 28 C 4.182575 4.690999 3.804189 4.784420 4.698670 29 C 4.496917 5.048157 4.346782 5.135735 5.139436 30 C 4.208233 4.366494 3.844374 4.425789 4.667761 31 C 3.559315 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157875 6.593404 7.550278 33 H 1.080671 2.848673 3.522499 4.802869 5.820023 34 H 4.350562 2.660070 1.921380 2.476194 3.053750 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079462 5.685596 5.840673 4.953335 5.698091 37 H 8.528287 6.466979 6.754140 6.299309 7.053274 38 H 9.988698 8.252662 8.483773 8.258405 8.858906 39 H 8.540111 7.240176 6.881372 7.045736 7.166048 40 H 6.785460 5.114518 4.578920 4.582300 4.737136 41 H 3.852726 3.801180 2.722402 3.875235 3.838492 42 H 5.321144 6.093250 5.431090 6.189595 6.110974 43 H 4.874663 5.049288 4.694473 5.099543 5.381280 44 H 2.731130 1.090579 2.193338 2.813760 4.227907 45 H 3.310541 1.091154 2.181830 2.751613 4.186710 46 H 5.982823 4.209785 2.771396 2.166148 1.092356 47 H 6.773221 4.712259 3.507699 2.172657 1.092990 48 H 5.769079 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717022 3.032362 2.500799 3.716956 1.403091 22 C 5.971953 4.410328 3.771841 2.451294 2.424070 23 C 6.314642 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942776 3.759972 2.451511 2.424577 25 C 4.148295 3.760361 2.481851 3.717580 1.402858 26 C 3.850556 6.217561 5.716518 10.204965 6.706515 27 C 4.869220 7.215421 6.517950 10.423901 7.311294 28 C 6.129575 8.516500 7.877233 11.756444 8.695977 29 C 6.577049 8.976827 8.524917 12.813364 9.496715 30 C 5.864424 8.200841 7.933891 12.644181 9.045527 31 C 4.513504 6.829049 6.574374 11.408202 7.713346 32 H 6.750060 7.912179 7.014553 8.774490 7.084396 33 H 5.677945 7.566279 7.154225 11.183164 8.003303 34 H 2.417686 4.136967 3.113554 7.022926 3.710324 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942012 37 H 4.824543 2.747031 2.727877 4.584581 2.163028 38 H 6.862700 5.078098 4.648515 2.672579 3.409082 39 H 6.175030 5.882363 4.631274 2.673416 3.409659 40 H 3.766225 4.026588 2.681058 4.593854 2.152746 41 H 4.889909 7.112158 6.239023 9.652587 6.843388 42 H 7.644922 10.048372 9.604959 13.828770 10.569448 43 H 6.509403 8.763867 8.638429 13.543823 9.826006 44 H 3.362196 5.082807 4.954855 9.800178 6.064194 45 H 2.556706 3.870149 3.483919 8.044566 4.413738 46 H 2.756317 4.798896 4.170233 8.520050 5.051940 47 H 2.703361 4.533271 4.421755 9.433932 5.597706 48 H 3.435156 5.727173 5.397663 10.191043 6.503887 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793124 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969148 9.001217 8.951525 7.851802 6.651553 27 C 8.629598 9.523777 9.272718 8.061638 6.992787 28 C 10.015903 10.908211 10.631949 9.400218 8.358324 29 C 10.781486 11.774908 11.625486 10.447681 9.322457 30 C 10.267554 11.364201 11.378698 10.293595 9.075438 31 C 8.911686 10.034866 10.111949 9.078052 7.825073 32 H 7.842196 8.271979 7.995002 7.245948 6.760560 33 H 9.008490 9.964302 10.021273 9.128867 8.081748 34 H 5.033275 5.923292 5.770249 4.663010 3.473485 35 H 6.797721 8.063968 8.383912 7.524648 6.151378 36 H 2.939971 4.261396 5.278706 5.289917 4.290123 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177831 8.955708 8.572887 7.310706 6.345529 42 H 11.860129 12.841138 12.662308 11.464749 10.363016 43 H 11.002511 12.152026 12.249442 11.209515 9.957829 44 H 7.009867 8.164848 8.485272 7.726495 6.497970 45 H 5.332708 6.430684 6.739302 6.041318 4.860164 46 H 6.416354 7.395328 7.257592 6.091058 4.863699 47 H 6.811926 7.961162 8.093214 7.110838 5.799077 48 H 7.819024 8.911516 8.890401 7.765945 6.489650 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515602 5.422706 6.202840 6.990175 7.062991 33 H 3.023741 3.494088 3.862135 3.852090 3.419340 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047406 5.008482 5.061355 4.101102 36 H 7.271920 8.291044 9.587809 10.018606 9.198273 37 H 8.272853 9.075252 10.448485 11.099865 10.460997 38 H 9.976823 10.542776 11.928136 12.766037 12.311019 39 H 8.078099 8.101654 9.384533 10.524606 10.513282 40 H 5.842157 6.070914 7.414439 8.425302 8.267176 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903734 4.955808 4.027124 45 H 3.453105 4.465718 5.684369 6.108045 5.412635 46 H 3.330244 3.685953 4.787263 5.492687 5.259208 47 H 4.009711 4.749337 5.680513 6.003722 5.435134 48 H 2.665280 3.207405 3.967524 4.284908 3.887962 31 32 33 34 35 31 C 0.000000 32 H 6.375221 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969349 4.922934 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828070 8.716052 8.491611 5.176628 5.218848 37 H 9.081420 8.303438 9.184943 5.562267 6.814875 38 H 10.966984 9.020372 10.801507 6.945603 8.936785 39 H 9.376403 7.299034 9.407854 4.962559 8.061064 40 H 7.074980 6.415019 7.504519 2.705020 5.604118 41 H 3.371173 5.063779 4.074915 3.175279 4.530894 42 H 3.392059 7.749093 4.614309 6.934010 6.070668 43 H 2.137670 7.868351 3.948384 6.553170 4.571866 44 H 2.794455 5.162732 2.689589 3.640504 2.568624 45 H 4.095214 4.609903 3.795319 2.551380 3.053844 46 H 4.260974 7.304633 6.152214 2.619822 3.063714 47 H 4.434543 8.526434 6.747280 3.867972 2.518159 48 H 3.081183 7.766455 5.620243 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324925 0.000000 38 H 4.727209 2.463013 0.000000 39 H 6.303770 4.963535 4.307103 0.000000 40 H 4.756832 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734845 9.995733 7.248835 5.381708 42 H 11.086743 12.184398 13.836715 11.499534 9.446284 43 H 9.712743 11.112644 13.068066 11.481075 9.189784 44 H 5.969005 7.012573 8.966080 8.252753 6.073878 45 H 4.769172 5.426194 7.242988 6.626383 4.572900 46 H 5.815103 6.862366 8.426549 6.310653 3.969472 47 H 5.433228 7.012663 8.901405 7.516295 5.117793 48 H 6.732362 8.112307 9.908608 8.019885 5.635974 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461824 5.952281 4.506314 0.000000 45 H 4.540444 7.163629 6.065945 1.773424 0.000000 46 H 3.524180 6.456840 6.094364 4.759447 4.398747 47 H 4.917289 6.927230 6.016206 4.914890 4.843464 48 H 3.562541 5.190032 4.588575 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592478960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048504862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000031 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1326 706. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000113 -0.000003139 -0.000001994 2 9 -0.000000457 -0.000001530 -0.000000880 3 9 0.000002184 0.000002874 0.000001373 4 8 0.000000638 0.000000787 0.000000291 5 7 -0.000002156 0.000000672 0.000000781 6 7 -0.000002165 0.000001422 0.000001562 7 7 -0.000002873 0.000002138 0.000002141 8 7 0.000000448 -0.000000906 -0.000000747 9 7 -0.000000008 0.000001798 0.000001085 10 6 -0.000002749 0.000002405 0.000001999 11 6 -0.000002186 0.000001393 0.000001428 12 6 -0.000001557 -0.000000566 0.000000067 13 6 0.000000256 -0.000000084 -0.000000122 14 6 0.000000726 -0.000001383 -0.000000922 15 6 0.000002406 -0.000001029 -0.000001173 16 6 0.000000322 -0.000001561 -0.000001245 17 6 -0.000000521 -0.000002640 -0.000001662 18 6 -0.000000044 -0.000001492 -0.000000933 19 6 0.000000166 0.000001095 0.000000885 20 6 0.000000011 -0.000000843 -0.000000410 21 6 -0.000000779 -0.000001201 -0.000000660 22 6 -0.000000689 -0.000000600 -0.000000243 23 6 -0.000000108 0.000000594 0.000000340 24 6 0.000000766 0.000000964 0.000000419 25 6 0.000000765 0.000000264 0.000000030 26 6 0.000000487 0.000000309 0.000000123 27 6 0.000001321 0.000001415 0.000000547 28 6 0.000001528 0.000001756 0.000000877 29 6 0.000001203 0.000001078 0.000000421 30 6 0.000000571 -0.000000058 -0.000000227 31 6 0.000000116 -0.000000395 -0.000000245 32 1 -0.000003085 0.000003065 0.000002647 33 1 -0.000002320 0.000000768 0.000001027 34 1 0.000000544 0.000000440 0.000000280 35 1 0.000000357 -0.000001938 -0.000001361 36 1 -0.000000693 -0.000003336 -0.000001988 37 1 -0.000001370 -0.000002061 -0.000001069 38 1 -0.000001320 -0.000000914 -0.000000306 39 1 0.000001343 0.000001811 0.000000897 40 1 0.000001300 0.000000650 0.000000094 41 1 0.000001503 0.000001977 0.000000947 42 1 0.000001446 0.000001389 0.000000596 43 1 0.000000212 -0.000000644 -0.000000471 44 1 -0.000001861 -0.000000968 -0.000000322 45 1 -0.000001742 -0.000000649 0.000000012 46 1 0.000002742 -0.000000371 -0.000000867 47 1 0.000002769 -0.000001900 -0.000001858 48 1 0.000002667 -0.000000858 -0.000001166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000047 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= -3.14D-11 DEPred=-1.61D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.58104569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882620D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91084 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83546 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 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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=-1.626686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981721 6.703362 2 9 0 -2.019126 10.795479 2.824707 3 9 0 2.458113 9.483330 0.049527 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084607 11.154927 5.098722 6 7 0 2.103597 10.869116 5.935401 7 7 0 2.711644 12.476445 4.463111 8 7 0 -0.528919 7.361615 6.475422 9 7 0 3.815435 4.270363 11.915543 10 6 0 3.051748 11.688493 5.515756 11 6 0 1.465375 12.105476 4.226610 12 6 0 -0.144992 10.402893 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387788 8.320201 4.370313 15 6 0 -1.375313 7.097883 3.445199 16 6 0 -1.519083 7.872601 5.797875 17 6 0 -2.201536 7.295839 8.059981 18 6 0 -0.887851 7.036259 7.763463 19 6 0 3.017120 4.742025 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089550 6.420099 10.051925 22 6 0 0.857734 5.856863 10.892159 23 6 0 2.035655 5.320764 10.350528 24 6 0 2.253388 5.355762 8.965935 25 6 0 1.296607 5.918272 8.134723 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200300 9.326770 2.029630 28 6 0 1.345776 9.805292 0.735366 29 6 0 0.387846 10.604200 0.126934 30 6 0 -0.755477 10.928779 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022041 11.722460 5.992459 33 1 0 0.810987 12.491648 3.458172 34 1 0 0.855568 7.946881 5.349865 35 1 0 -2.243422 8.954071 4.123287 36 1 0 -2.739601 7.103060 8.977558 37 1 0 -0.985841 6.854447 10.483509 38 1 0 0.697926 5.836711 11.965259 39 1 0 3.166181 4.940335 8.551264 40 1 0 1.456533 5.940796 7.062117 41 1 0 1.970600 8.710540 2.476550 42 1 0 0.536255 10.961495 -0.886372 43 1 0 -1.537081 11.549961 0.426747 44 1 0 -0.973299 11.057945 4.870496 45 1 0 -0.280343 10.077082 6.175392 46 1 0 -0.495813 6.482832 3.648751 47 1 0 -2.271330 6.491206 3.599227 48 1 0 -1.345527 7.410961 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412415 3.864390 5.493189 2.824619 0.000000 6 N 5.910260 5.165142 6.057194 3.048399 1.349096 7 N 7.602418 5.281118 5.338796 4.407889 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346031 9 N 9.345298 12.619927 13.031488 8.923523 10.065967 10 C 7.191940 5.809732 5.924088 3.986394 2.080445 11 C 6.560654 3.977836 5.030825 3.744489 1.345030 12 C 4.052735 3.006708 5.793418 2.422943 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744721 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299909 9.521808 4.943127 5.870295 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505388 12.141614 7.890481 9.068962 20 C 3.980243 7.582666 9.428238 4.687316 5.980279 21 C 4.700863 8.666020 10.766705 6.000065 6.952084 22 C 6.075454 9.886862 11.544486 6.878649 7.853972 23 C 6.760070 10.151441 11.118276 6.680706 7.907176 24 C 6.290420 9.249842 9.827567 5.533095 7.067652 25 C 4.973107 7.935837 8.912302 4.403714 6.056799 26 C 5.254106 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574195 28 C 7.602112 4.082693 1.345856 4.032708 4.574778 29 C 7.847051 3.620509 2.355493 4.945424 5.050490 30 C 6.924631 2.347068 3.613778 4.796094 4.634355 31 C 5.592081 1.355991 4.072803 3.683832 3.627740 32 H 7.984316 6.884014 6.540491 4.705182 3.122399 33 H 6.735184 3.359734 4.835480 4.234698 2.133798 34 H 4.082473 4.770199 5.746513 0.978423 3.226003 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211839 10.601493 6.004569 6.788783 37 H 4.427233 8.675060 11.297780 6.503506 7.195612 38 H 6.777359 10.748090 12.584942 7.897610 8.693807 39 H 7.115854 9.693481 9.665386 5.728348 7.407709 40 H 4.910987 7.321462 7.920173 3.569731 5.583943 41 H 6.562221 4.515097 2.593321 2.247236 3.692668 42 H 8.885881 4.508840 2.598926 5.990174 6.013273 43 H 7.365883 2.559652 4.513849 5.766150 5.371838 44 H 4.112574 2.312553 6.123377 3.364487 2.072793 45 H 3.470341 3.842728 6.736313 2.720304 2.045498 46 H 4.222263 4.647414 5.539231 2.601402 5.140878 47 H 3.518838 4.380668 6.627277 3.931908 5.938105 48 H 4.645732 3.477142 4.927389 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068408 11.139878 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826960 0.000000 11 C 2.203606 1.321642 5.615922 11.226374 2.086229 12 C 2.429332 3.594723 3.342532 9.958026 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157244 10.328865 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984673 7.994717 2.304952 7.760335 7.305168 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138202 10.270224 6.471681 1.163244 8.984144 20 C 5.559810 7.790014 2.454844 5.389723 6.779431 21 C 6.445884 8.704071 3.724362 4.831495 7.628929 22 C 7.158513 9.412147 4.867716 3.508887 8.229661 23 C 7.090992 9.290986 5.075290 2.592341 8.059494 24 C 6.293143 8.437390 4.238790 3.509739 7.255660 25 C 5.477144 7.648052 2.858158 4.832670 6.575330 26 C 3.964580 4.233876 4.395560 11.256470 4.548122 27 C 4.295326 4.257517 5.159175 11.407780 4.599856 28 C 5.361565 4.785054 6.514159 12.717351 5.413771 29 C 6.062365 5.263817 7.187358 13.814383 6.108312 30 C 5.833136 5.240329 6.663798 13.698328 6.068677 31 C 4.854138 4.745709 5.331746 12.485014 5.339368 32 H 2.100448 2.150474 6.321508 9.521521 1.081604 33 H 3.231117 2.150031 6.100523 12.171416 3.146382 34 H 3.231081 4.974767 1.877823 8.086144 4.341704 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847953 8.886483 3.348828 7.721686 8.157818 37 H 6.807899 9.029034 4.065804 5.637416 8.021764 38 H 7.978734 10.218775 5.828276 3.489238 9.021082 39 H 6.566754 8.585601 4.881135 3.491242 7.400341 40 H 5.096716 7.144568 2.510968 5.648938 6.162140 41 H 4.079312 4.321760 4.904913 10.593072 4.390200 42 H 7.000120 5.970290 8.263760 14.812606 6.916898 43 H 6.638023 5.933151 7.425974 14.616237 6.853799 44 H 3.261437 3.969498 4.054148 10.892012 4.124919 45 H 2.523506 4.200100 2.743277 9.134698 3.759601 46 H 5.587951 6.846486 2.960308 9.582365 6.570374 47 H 6.615420 7.835777 3.473629 10.542389 7.682450 48 H 6.030450 6.810520 4.158382 11.272828 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160557 4.732105 4.781804 3.914735 4.692340 18 C 6.613922 4.330552 4.227248 3.662228 4.346128 19 C 10.268397 8.882165 8.852261 8.889932 9.229545 20 C 7.312348 5.297712 5.226335 4.916486 5.464771 21 C 8.287074 6.321768 6.462866 6.129969 6.764718 22 C 9.156634 7.397730 7.523693 7.324266 7.872982 23 C 9.157506 7.596261 7.556288 7.515288 7.904203 24 C 8.284975 6.770653 6.533834 6.570068 6.832348 25 C 7.320063 5.580443 5.285001 5.210184 5.524696 26 C 3.187390 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690994 3.804189 4.784424 4.698678 29 C 4.496915 5.048154 4.346782 5.135738 5.139443 30 C 4.208230 4.366492 3.844374 4.425791 4.667765 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522508 4.802873 5.820032 34 H 4.350572 2.660070 1.921381 2.476194 3.053748 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079449 5.685586 5.840669 4.953335 5.698097 37 H 8.528221 6.466927 6.754109 6.299299 7.053280 38 H 9.988648 8.252624 8.483750 8.258397 8.858911 39 H 8.540176 7.240213 6.881394 7.045741 7.166036 40 H 6.785533 5.114566 4.578951 4.582307 4.737120 41 H 3.852733 3.801176 2.722401 3.875239 3.838499 42 H 5.321140 6.093246 5.431090 6.189598 6.110982 43 H 4.874659 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193336 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717579 1.402858 26 C 3.850555 6.217558 5.716516 10.204962 6.706512 27 C 4.869222 7.215421 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577051 8.976826 8.524916 12.813361 9.496713 30 C 5.864424 8.200839 7.933889 12.644178 9.045525 31 C 4.513502 6.829046 6.574371 11.408199 7.713343 32 H 6.750062 7.912176 7.014555 8.774502 7.084400 33 H 5.677943 7.566265 7.154219 11.183169 8.003301 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673415 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889912 7.112159 6.239023 9.652584 6.843387 42 H 7.644923 10.048372 9.604957 13.828766 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082797 4.954848 9.800177 6.064189 45 H 2.556704 3.870138 3.483911 8.044565 4.413733 46 H 2.756316 4.798899 4.170232 8.520044 5.051938 47 H 2.703364 4.533281 4.421760 9.433931 5.597710 48 H 3.435156 5.727177 5.397663 10.191037 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969130 9.001201 8.951522 7.851814 6.651566 27 C 8.629581 9.523761 9.272715 8.061651 6.992802 28 C 10.015885 10.908195 10.631945 9.400231 8.358338 29 C 10.781468 11.774892 11.625483 10.447693 9.322470 30 C 10.267536 11.364185 11.378695 10.293606 9.075450 31 C 8.911668 10.034850 10.111946 9.078063 7.825086 32 H 7.842161 8.271948 7.995012 7.246002 6.760613 33 H 9.008455 9.964272 10.021276 9.128902 8.081784 34 H 5.033258 5.923277 5.770245 4.663020 3.473500 35 H 6.797715 8.063963 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278702 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177814 8.955692 8.572884 7.310719 6.345545 42 H 11.860112 12.841122 12.662305 11.464761 10.363030 43 H 11.002494 12.152010 12.249439 11.209526 9.957841 44 H 7.009838 8.164825 8.485270 7.726514 6.497991 45 H 5.332676 6.430658 6.739300 6.041339 4.860190 46 H 6.416356 7.395329 7.257586 6.091045 4.863686 47 H 6.811940 7.961174 8.093214 7.110827 5.799064 48 H 7.819025 8.911515 8.890395 7.765936 6.489642 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515593 5.422690 6.202818 6.990155 7.062977 33 H 3.023753 3.494103 3.862148 3.852098 3.419344 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272822 9.075222 10.448455 11.099834 10.460966 38 H 9.976799 10.542751 11.928111 12.766011 12.310994 39 H 8.078122 8.101679 9.384558 10.524630 10.513305 40 H 5.842187 6.070947 7.414471 8.425331 8.267202 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903728 4.955803 4.027120 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685964 4.787275 5.492698 5.259215 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665282 3.207410 3.967532 4.284915 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969354 4.922946 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828067 8.716047 8.491594 5.176624 5.218849 37 H 9.081389 8.303371 9.184878 5.562240 6.814864 38 H 10.966960 9.020317 10.801458 6.945582 8.936778 39 H 9.376425 7.299123 9.407914 4.962580 8.061071 40 H 7.075006 6.415110 7.504586 2.705059 5.604125 41 H 3.371173 5.063762 4.074931 3.175281 4.530897 42 H 3.392059 7.749070 4.614316 6.934011 6.070670 43 H 2.137671 7.868338 3.948384 6.553170 4.571866 44 H 2.794452 5.162732 2.689580 3.640505 2.568622 45 H 4.095213 4.609907 3.795315 2.551381 3.053845 46 H 4.260978 7.304634 6.152229 2.619820 3.063715 47 H 4.434543 8.526435 6.747286 3.867972 2.518158 48 H 3.081186 7.766450 5.620254 3.720715 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324946 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303758 4.963535 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187374 8.734817 9.995708 7.248862 5.381744 42 H 11.086743 12.184368 13.836689 11.499558 9.446312 43 H 9.712741 11.112613 13.068042 11.481097 9.189809 44 H 5.968994 7.012522 8.966044 8.252787 6.073920 45 H 4.769160 5.426138 7.242949 6.626421 4.572951 46 H 5.815106 6.862372 8.426553 6.310636 3.969449 47 H 5.433239 7.012686 8.901423 7.516275 5.117765 48 H 6.732368 8.112310 9.908609 8.019873 5.635960 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952276 4.506311 0.000000 45 H 4.540442 7.163626 6.065944 1.773425 0.000000 46 H 3.524192 6.456852 6.094370 4.759446 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190040 4.588580 4.421625 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595103303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051129044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000031 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1095 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2432 95. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000302 -0.000003076 -0.000001919 2 9 -0.000000522 -0.000001499 -0.000000869 3 9 0.000002207 0.000002852 0.000001380 4 8 0.000000664 0.000000796 0.000000452 5 7 -0.000002056 0.000000691 0.000001070 6 7 -0.000002338 0.000001398 0.000001372 7 7 -0.000002806 0.000002237 0.000002136 8 7 0.000000471 -0.000000966 -0.000000722 9 7 0.000000069 0.000001721 0.000001156 10 6 -0.000002738 0.000002359 0.000002124 11 6 -0.000002461 0.000001125 0.000001182 12 6 -0.000001344 -0.000000166 0.000000124 13 6 0.000000048 -0.000000190 -0.000000082 14 6 0.000000849 -0.000001160 -0.000001079 15 6 0.000002295 -0.000001128 -0.000001279 16 6 0.000000372 -0.000001732 -0.000001098 17 6 -0.000000347 -0.000002692 -0.000001646 18 6 -0.000000021 -0.000001489 -0.000000958 19 6 -0.000000039 0.000001267 0.000000726 20 6 -0.000000023 -0.000000776 -0.000000609 21 6 -0.000000777 -0.000001269 -0.000000599 22 6 -0.000000830 -0.000000569 -0.000000196 23 6 0.000000146 0.000000448 0.000000332 24 6 0.000000761 0.000000982 0.000000500 25 6 0.000000730 0.000000361 0.000000008 26 6 0.000000581 0.000000261 0.000000016 27 6 0.000001165 0.000001383 0.000000705 28 6 0.000001557 0.000001801 0.000000724 29 6 0.000001179 0.000001056 0.000000457 30 6 0.000000471 -0.000000055 -0.000000082 31 6 0.000000291 -0.000000436 -0.000000435 32 1 -0.000003036 0.000003048 0.000002699 33 1 -0.000002288 0.000000814 0.000001012 34 1 0.000000567 0.000000505 0.000000084 35 1 0.000000398 -0.000001973 -0.000001357 36 1 -0.000000785 -0.000003289 -0.000002005 37 1 -0.000001364 -0.000002120 -0.000001055 38 1 -0.000001334 -0.000000939 -0.000000301 39 1 0.000001354 0.000001847 0.000000888 40 1 0.000001333 0.000000650 0.000000164 41 1 0.000001516 0.000001972 0.000000961 42 1 0.000001465 0.000001389 0.000000570 43 1 0.000000222 -0.000000644 -0.000000460 44 1 -0.000001838 -0.000001038 -0.000000182 45 1 -0.000001726 -0.000000679 -0.000000091 46 1 0.000002792 -0.000000363 -0.000000843 47 1 0.000002802 -0.000001861 -0.000001835 48 1 0.000002668 -0.000000852 -0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001388 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 0.000000030 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= -1.23D-11 DEPred=-1.63D-11 R= 7.55D-01 Trust test= 7.55D-01 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.54128517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -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 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.011445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981722 6.703364 2 9 0 -2.019125 10.795484 2.824708 3 9 0 2.458105 9.483318 0.049521 4 8 0 1.048857 8.394395 4.501523 5 7 0 1.084612 11.154927 5.098721 6 7 0 2.103598 10.869117 5.935404 7 7 0 2.711655 12.476436 4.463107 8 7 0 -0.528919 7.361618 6.475423 9 7 0 3.815436 4.270365 11.915545 10 6 0 3.051753 11.688489 5.515757 11 6 0 1.465385 12.105469 4.226604 12 6 0 -0.144989 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201969 14 6 0 -1.387789 8.320205 4.370315 15 6 0 -1.375316 7.097887 3.445201 16 6 0 -1.519084 7.872604 5.797878 17 6 0 -2.201537 7.295839 8.059982 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017121 4.742027 11.213145 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089562 6.420075 10.051924 22 6 0 0.857722 5.856839 10.892158 23 6 0 2.035655 5.320765 10.350529 24 6 0 2.253400 5.355787 8.965939 25 6 0 1.296618 5.918296 8.134726 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200296 9.326766 2.029628 28 6 0 1.345770 9.805285 0.735362 29 6 0 0.387841 10.604195 0.126930 30 6 0 -0.755479 10.928778 0.851345 31 6 0 -0.898597 10.448956 2.144233 32 1 0 4.022045 11.722455 5.992463 33 1 0 0.811001 12.491640 3.458162 34 1 0 0.855568 7.946883 5.349864 35 1 0 -2.243422 8.954076 4.123290 36 1 0 -2.739604 7.103060 8.977558 37 1 0 -0.985863 6.854403 10.483508 38 1 0 0.697904 5.836669 11.965256 39 1 0 3.166202 4.940380 8.551269 40 1 0 1.456554 5.940838 7.062123 41 1 0 1.970595 8.710535 2.476547 42 1 0 0.536249 10.961488 -0.886376 43 1 0 -1.537083 11.549961 0.426746 44 1 0 -0.973296 11.057951 4.870498 45 1 0 -0.280340 10.077085 6.175392 46 1 0 -0.495815 6.482836 3.648751 47 1 0 -2.271333 6.491211 3.599232 48 1 0 -1.345533 7.410965 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412419 3.864391 5.493194 2.824617 0.000000 6 N 5.910261 5.165143 6.057205 3.048400 1.349096 7 N 7.602422 5.281120 5.338800 4.407882 2.190356 8 N 2.553866 5.228754 7.397036 2.729889 4.346031 9 N 9.345299 12.619928 13.031491 8.923525 10.065967 10 C 7.191942 5.809734 5.924098 3.986392 2.080445 11 C 6.560659 3.977837 5.030824 3.744482 1.345030 12 C 4.052740 3.006708 5.793420 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744719 3.804172 5.649428 2.945058 5.024435 16 C 1.735699 4.199168 7.173286 2.923546 4.247552 17 C 1.715163 6.299912 9.521807 4.943129 5.870299 18 C 2.541923 6.308952 8.757194 4.029347 5.287239 19 C 8.184716 11.505390 12.141616 7.890483 9.068962 20 C 3.980243 7.582669 9.428239 4.687318 5.980280 21 C 4.700862 8.666030 10.766714 6.000075 6.952103 22 C 6.075454 9.886871 11.544494 6.878658 7.853988 23 C 6.760071 10.151443 11.118277 6.680708 7.907176 24 C 6.290422 9.249837 9.827559 5.533089 7.067635 25 C 4.973109 7.935831 8.912294 4.403705 6.056780 26 C 5.254107 2.376366 3.627589 2.356926 2.961220 27 C 6.423441 3.626838 2.351045 2.646226 3.574198 28 C 7.602111 4.082693 1.345856 4.032708 4.574783 29 C 7.847051 3.620508 2.355493 4.945423 5.050494 30 C 6.924632 2.347068 3.613778 4.796094 4.634359 31 C 5.592083 1.355991 4.072803 3.683832 3.627742 32 H 7.984317 6.884017 6.540505 4.705181 3.122399 33 H 6.735191 3.359735 4.835471 4.234688 2.133798 34 H 4.082474 4.770199 5.746512 0.978423 3.226001 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211841 10.601492 6.004571 6.788787 37 H 4.427232 8.675077 11.297796 6.503523 7.195645 38 H 6.777358 10.748103 12.584955 7.897623 8.693833 39 H 7.115856 9.693471 9.665372 5.728335 7.407679 40 H 4.910990 7.321450 7.920155 3.569711 5.583907 41 H 6.562220 4.515097 2.593322 2.247236 3.692670 42 H 8.885881 4.508840 2.598926 5.990174 6.013277 43 H 7.365885 2.559652 4.513849 5.766150 5.371841 44 H 4.112579 2.312554 6.123381 3.364487 2.072794 45 H 3.470345 3.842728 6.736315 2.720303 2.045497 46 H 4.222262 4.647414 5.539223 2.601402 5.140876 47 H 3.518833 4.380670 6.627272 3.931908 5.938105 48 H 4.645730 3.477142 4.927385 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380603 0.000000 9 N 9.068406 11.139872 7.617361 0.000000 10 C 1.321541 1.358160 5.697718 9.826955 0.000000 11 C 2.203607 1.321642 5.615920 11.226371 2.086229 12 C 2.429331 3.594723 3.342534 9.958027 3.465685 13 C 3.269804 4.340612 2.936964 9.934408 4.233513 14 C 4.597417 5.838519 2.467393 10.020241 5.689193 15 C 5.703169 6.831417 3.157244 10.328868 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984675 7.994720 2.304952 7.760336 7.305170 18 C 5.194360 7.310562 1.376132 6.856446 6.497377 19 C 8.138200 10.270219 6.471682 1.163244 8.984139 20 C 5.559810 7.790013 2.454844 5.389724 6.779430 21 C 6.445903 8.704091 3.724365 4.831495 7.628949 22 C 7.158529 9.412163 4.867718 3.508887 8.229677 23 C 7.090991 9.290982 5.075290 2.592341 8.059490 24 C 6.293122 8.437365 4.238788 3.509740 7.255635 25 C 5.477122 7.648027 2.858156 4.832670 6.575304 26 C 3.964585 4.233876 4.395560 11.256472 4.548125 27 C 4.295334 4.257517 5.159175 11.407782 4.599862 28 C 5.361575 4.785057 6.514159 12.717353 5.413780 29 C 6.062374 5.263822 7.187358 13.814385 6.108320 30 C 5.833142 5.240333 6.663799 13.698330 6.068684 31 C 4.854142 4.745711 5.331747 12.485016 5.339372 32 H 2.100447 2.150474 6.321505 9.521514 1.081604 33 H 3.231117 2.150031 6.100522 12.171413 3.146382 34 H 3.231081 4.974761 1.877824 8.086146 4.341701 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847955 8.886487 3.348829 7.721688 8.157821 37 H 6.807933 9.029071 4.065809 5.637416 8.021800 38 H 7.978761 10.218803 5.828278 3.489238 9.021111 39 H 6.566719 8.585559 4.881133 3.491243 7.400298 40 H 5.096675 7.144522 2.510964 5.648938 6.162094 41 H 4.079321 4.321759 4.904912 10.593074 4.390206 42 H 7.000129 5.970296 8.263760 14.812608 6.916907 43 H 6.638028 5.933156 7.425975 14.616239 6.853805 44 H 3.261436 3.969500 4.054150 10.892013 4.124919 45 H 2.523504 4.200100 2.743277 9.134699 3.759599 46 H 5.587951 6.846480 2.960310 9.582369 6.570372 47 H 6.615420 7.835775 3.473628 10.542389 7.682449 48 H 6.030454 6.810519 4.158384 11.272832 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501838 2.481117 17 C 7.160562 4.732109 4.781806 3.914735 4.692338 18 C 6.613924 4.330556 4.227250 3.662228 4.346127 19 C 10.268394 8.882166 8.852263 8.889933 9.229547 20 C 7.312349 5.297715 5.226337 4.916487 5.464771 21 C 8.287094 6.321784 6.462876 6.129973 6.764716 22 C 9.156650 7.397744 7.523702 7.324269 7.872981 23 C 9.157504 7.596263 7.556289 7.515289 7.904205 24 C 8.284954 6.770642 6.533827 6.570067 6.832352 25 C 7.320042 5.580430 5.284993 5.210182 5.524701 26 C 3.187387 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558089 2.529177 3.631827 3.688566 28 C 4.182574 4.690997 3.804189 4.784422 4.698674 29 C 4.496915 5.048156 4.346782 5.135736 5.139439 30 C 4.208232 4.366493 3.844374 4.425790 4.667763 31 C 3.559315 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802871 5.820027 34 H 4.350566 2.660070 1.921380 2.476194 3.053749 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079455 5.685590 5.840671 4.953335 5.698095 37 H 8.528257 6.466955 6.754126 6.299305 7.053277 38 H 9.988675 8.252644 8.483763 8.258401 8.858908 39 H 8.540141 7.240194 6.881382 7.045738 7.166042 40 H 6.785494 5.114540 4.578934 4.582303 4.737128 41 H 3.852728 3.801178 2.722401 3.875237 3.838495 42 H 5.321142 6.093248 5.431090 6.189596 6.110978 43 H 4.874661 5.049288 4.694473 5.099544 5.381282 44 H 2.731128 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717021 3.032364 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204963 6.706514 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976826 8.524917 12.813363 9.496714 30 C 5.864424 8.200840 7.933890 12.644180 9.045526 31 C 4.513503 6.829047 6.574373 11.408201 7.713345 32 H 6.750061 7.912177 7.014553 8.774495 7.084397 33 H 5.677944 7.566272 7.154222 11.183167 8.003302 34 H 2.417685 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747035 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048372 9.604958 13.828768 10.569448 43 H 6.509403 8.763866 8.638428 13.543822 9.826005 44 H 3.362194 5.082802 4.954852 9.800178 6.064192 45 H 2.556705 3.870143 3.483915 8.044566 4.413736 46 H 2.756316 4.798898 4.170233 8.520047 5.051939 47 H 2.703363 4.533276 4.421757 9.433931 5.597707 48 H 3.435156 5.727175 5.397663 10.191041 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969140 9.001209 8.951524 7.851808 6.651559 27 C 8.629590 9.523769 9.272716 8.061644 6.992794 28 C 10.015895 10.908204 10.631947 9.400224 8.358330 29 C 10.781478 11.774901 11.625485 10.447686 9.322463 30 C 10.267546 11.364194 11.378697 10.293600 9.075443 31 C 8.911678 10.034859 10.111948 9.078057 7.825079 32 H 7.842179 8.271964 7.995006 7.245973 6.760585 33 H 9.008474 9.964289 10.021275 9.128883 8.081765 34 H 5.033267 5.923285 5.770247 4.663015 3.473492 35 H 6.797719 8.063966 8.383911 7.524649 6.151380 36 H 2.939975 4.261398 5.278705 5.289913 4.290119 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177823 8.955700 8.572885 7.310712 6.345536 42 H 11.860121 12.841131 12.662307 11.464754 10.363022 43 H 11.002504 12.152019 12.249441 11.209520 9.957834 44 H 7.009854 8.164838 8.485272 7.726504 6.497980 45 H 5.332693 6.430672 6.739302 6.041328 4.860176 46 H 6.416355 7.395329 7.257589 6.091052 4.863692 47 H 6.811932 7.961167 8.093214 7.110832 5.799070 48 H 7.819025 8.911515 8.890398 7.765940 6.489646 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422699 6.202830 6.990166 7.062985 33 H 3.023746 3.494093 3.862139 3.852093 3.419341 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271919 8.291044 9.587809 10.018606 9.198272 37 H 8.272839 9.075238 10.448472 11.099851 10.460983 38 H 9.976812 10.542764 11.928125 12.766025 12.311008 39 H 8.078110 8.101665 9.384544 10.524617 10.513293 40 H 5.842171 6.070929 7.414454 8.425315 8.267188 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973920 4.903732 4.955806 4.027123 45 H 3.453105 4.465716 5.684368 6.108044 5.412635 46 H 3.330246 3.685958 4.787268 5.492692 5.259211 47 H 4.009712 4.749340 5.680517 6.003725 5.435135 48 H 2.665281 3.207408 3.967528 4.284912 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375218 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969351 4.922939 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828068 8.716048 8.491602 5.176626 5.218848 37 H 9.081406 8.303407 9.184913 5.562254 6.814870 38 H 10.966974 9.020347 10.801485 6.945594 8.936782 39 H 9.376413 7.299075 9.407882 4.962569 8.061067 40 H 7.074992 6.415061 7.504550 2.705038 5.604121 41 H 3.371173 5.063771 4.074921 3.175280 4.530896 42 H 3.392059 7.749082 4.614311 6.934010 6.070669 43 H 2.137670 7.868345 3.948384 6.553170 4.571866 44 H 2.794454 5.162732 2.689585 3.640504 2.568624 45 H 4.095214 4.609905 3.795317 2.551380 3.053844 46 H 4.260976 7.304633 6.152220 2.619821 3.063714 47 H 4.434543 8.526434 6.747283 3.867972 2.518159 48 H 3.081184 7.766453 5.620248 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324934 0.000000 38 H 4.727214 2.463013 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756826 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734832 9.995721 7.248847 5.381725 42 H 11.086743 12.184384 13.836703 11.499545 9.446297 43 H 9.712742 11.112630 13.068056 11.481085 9.189796 44 H 5.968999 7.012550 8.966063 8.252769 6.073898 45 H 4.769165 5.426168 7.242970 6.626401 4.572924 46 H 5.815105 6.862369 8.426551 6.310644 3.969461 47 H 5.433234 7.012674 8.901413 7.516285 5.117780 48 H 6.732366 8.112309 9.908608 8.019879 5.635967 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952279 4.506313 0.000000 45 H 4.540443 7.163627 6.065945 1.773424 0.000000 46 H 3.524186 6.456845 6.094367 4.759446 4.398747 47 H 4.917293 6.927234 6.016206 4.914889 4.843465 48 H 3.562543 5.190036 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593759962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049785773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2011. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3605 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2011. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2772 367. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000207 -0.000003102 -0.000001981 2 9 -0.000000459 -0.000001526 -0.000000876 3 9 0.000002209 0.000002862 0.000001363 4 8 0.000000647 0.000000789 0.000000358 5 7 -0.000002057 0.000000705 0.000000870 6 7 -0.000002279 0.000001454 0.000001469 7 7 -0.000002814 0.000002219 0.000002084 8 7 0.000000403 -0.000000918 -0.000000698 9 7 0.000000005 0.000001782 0.000001096 10 6 -0.000002737 0.000002327 0.000002092 11 6 -0.000002375 0.000001251 0.000001392 12 6 -0.000001468 -0.000000430 0.000000065 13 6 0.000000167 -0.000000103 -0.000000136 14 6 0.000000764 -0.000001309 -0.000000980 15 6 0.000002372 -0.000001057 -0.000001205 16 6 0.000000381 -0.000001629 -0.000001190 17 6 -0.000000412 -0.000002666 -0.000001663 18 6 0.000000003 -0.000001500 -0.000000958 19 6 0.000000220 0.000001075 0.000000942 20 6 -0.000000004 -0.000000820 -0.000000473 21 6 -0.000000769 -0.000001213 -0.000000708 22 6 -0.000000811 -0.000000544 -0.000000191 23 6 -0.000000089 0.000000584 0.000000291 24 6 0.000000765 0.000000971 0.000000338 25 6 0.000000697 0.000000312 0.000000043 26 6 0.000000515 0.000000285 0.000000080 27 6 0.000001261 0.000001408 0.000000609 28 6 0.000001517 0.000001770 0.000000858 29 6 0.000001212 0.000001072 0.000000413 30 6 0.000000529 -0.000000053 -0.000000172 31 6 0.000000167 -0.000000422 -0.000000279 32 1 -0.000003047 0.000003068 0.000002664 33 1 -0.000002289 0.000000791 0.000001039 34 1 0.000000563 0.000000445 0.000000223 35 1 0.000000365 -0.000001949 -0.000001358 36 1 -0.000000727 -0.000003322 -0.000001990 37 1 -0.000001360 -0.000002080 -0.000001055 38 1 -0.000001310 -0.000000925 -0.000000290 39 1 0.000001361 0.000001807 0.000000903 40 1 0.000001317 0.000000640 0.000000130 41 1 0.000001503 0.000001979 0.000000943 42 1 0.000001451 0.000001391 0.000000585 43 1 0.000000212 -0.000000642 -0.000000471 44 1 -0.000001856 -0.000000997 -0.000000274 45 1 -0.000001737 -0.000000663 -0.000000031 46 1 0.000002754 -0.000000369 -0.000000861 47 1 0.000002779 -0.000001890 -0.000001852 48 1 0.000002667 -0.000000858 -0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000001387 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 0.000000035 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= -7.73D-12 DEPred=-5.01D-12 R= 1.54D+00 Trust test= 1.54D+00 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.51823776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 0.00000 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0.00000 -0.00000 -0.00000 -0.03551 D49 -3.13755 0.00000 0.00000 -0.00000 -0.00000 -3.13755 D50 2.03962 0.00000 0.00000 -0.00000 -0.00000 2.03962 D51 -1.06242 0.00000 0.00000 -0.00000 -0.00000 -1.06242 D52 -2.14232 -0.00000 0.00000 -0.00000 -0.00000 -2.14232 D53 1.03882 -0.00000 0.00000 -0.00000 -0.00000 1.03882 D54 1.00534 -0.00000 0.00000 0.00000 0.00000 1.00534 D55 3.10212 -0.00000 0.00000 0.00000 0.00000 3.10212 D56 -1.08617 -0.00000 0.00000 0.00000 0.00000 -1.08617 D57 -1.11409 0.00000 0.00000 0.00000 0.00000 -1.11409 D58 0.98269 0.00000 0.00000 0.00000 0.00000 0.98269 D59 3.07758 0.00000 0.00000 0.00000 0.00000 3.07759 D60 3.09145 -0.00000 0.00000 0.00000 0.00000 3.09145 D61 -1.09496 -0.00000 0.00000 0.00000 0.00000 -1.09496 D62 0.99994 -0.00000 0.00000 0.00000 0.00000 0.99994 D63 2.33862 -0.00000 0.00000 -0.00001 -0.00001 2.33861 D64 -0.80440 -0.00000 0.00000 -0.00000 -0.00000 -0.80440 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.33007 -0.00000 0.00000 -0.00000 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3.14067 D85 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 0.00000 0.00000 -0.00417 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-8.741306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981722 6.703362 2 9 0 -2.019127 10.795476 2.824705 3 9 0 2.458116 9.483334 0.049529 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084605 11.154927 5.098723 6 7 0 2.103595 10.869116 5.935402 7 7 0 2.711641 12.476447 4.463114 8 7 0 -0.528919 7.361613 6.475420 9 7 0 3.815435 4.270362 11.915542 10 6 0 3.051745 11.688494 5.515758 11 6 0 1.465372 12.105477 4.226612 12 6 0 -0.144993 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387788 8.320199 4.370312 15 6 0 -1.375311 7.097881 3.445198 16 6 0 -1.519083 7.872599 5.797874 17 6 0 -2.201535 7.295841 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742024 11.213143 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089545 6.420108 10.051925 22 6 0 0.857739 5.856871 10.892159 23 6 0 2.035655 5.320763 10.350527 24 6 0 2.253383 5.355752 8.965933 25 6 0 1.296602 5.918262 8.134721 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200301 9.326771 2.029631 28 6 0 1.345778 9.805294 0.735367 29 6 0 0.387848 10.604202 0.126935 30 6 0 -0.755476 10.928779 0.851346 31 6 0 -0.898597 10.448953 2.144233 32 1 0 4.022038 11.722461 5.992461 33 1 0 0.810984 12.491650 3.458175 34 1 0 0.855568 7.946880 5.349864 35 1 0 -2.243422 8.954069 4.123285 36 1 0 -2.739600 7.103064 8.977559 37 1 0 -0.985833 6.854464 10.483510 38 1 0 0.697934 5.836727 11.965260 39 1 0 3.166172 4.940317 8.551261 40 1 0 1.456525 5.940780 7.062115 41 1 0 1.970602 8.710543 2.476552 42 1 0 0.536257 10.961498 -0.886371 43 1 0 -1.537081 11.549960 0.426747 44 1 0 -0.973301 11.057944 4.870496 45 1 0 -0.280345 10.077080 6.175392 46 1 0 -0.495811 6.482830 3.648750 47 1 0 -2.271328 6.491204 3.599225 48 1 0 -1.345525 7.410959 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412412 3.864391 5.493188 2.824619 0.000000 6 N 5.910256 5.165142 6.057192 3.048398 1.349096 7 N 7.602414 5.281119 5.338795 4.407890 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031488 8.923523 10.065968 10 C 7.191936 5.809733 5.924086 3.986394 2.080445 11 C 6.560651 3.977836 5.030825 3.744490 1.345030 12 C 4.052732 3.006708 5.793417 2.422943 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744724 3.804171 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299907 9.521808 4.943126 5.870291 18 C 2.541923 6.308948 8.757194 4.029345 5.287235 19 C 8.184715 11.505388 12.141614 7.890481 9.068962 20 C 3.980243 7.582666 9.428238 4.687315 5.980277 21 C 4.700863 8.666016 10.766702 6.000061 6.952076 22 C 6.075454 9.886859 11.544482 6.878646 7.853965 23 C 6.760070 10.151440 11.118275 6.680705 7.907175 24 C 6.290420 9.249845 9.827569 5.533098 7.067658 25 C 4.973107 7.935839 8.912305 4.403718 6.056805 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351046 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620508 2.355493 4.945423 5.050489 30 C 6.924630 2.347068 3.613778 4.796094 4.634355 31 C 5.592080 1.355991 4.072803 3.683832 3.627740 32 H 7.984312 6.884015 6.540489 4.705182 3.122399 33 H 6.735181 3.359735 4.835481 4.234699 2.133798 34 H 4.082473 4.770200 5.746513 0.978423 3.226003 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211837 10.601493 6.004568 6.788778 37 H 4.427233 8.675054 11.297774 6.503500 7.195598 38 H 6.777359 10.748086 12.584937 7.897606 8.693797 39 H 7.115854 9.693485 9.665392 5.728354 7.407720 40 H 4.910986 7.321467 7.920180 3.569740 5.583956 41 H 6.562221 4.515097 2.593322 2.247236 3.692667 42 H 8.885881 4.508840 2.598926 5.990174 6.013272 43 H 7.365882 2.559652 4.513849 5.766150 5.371838 44 H 4.112570 2.312553 6.123377 3.364487 2.072793 45 H 3.470336 3.842728 6.736312 2.720304 2.045498 46 H 4.222265 4.647414 5.539233 2.601402 5.140878 47 H 3.518841 4.380667 6.627279 3.931908 5.938105 48 H 4.645734 3.477142 4.927391 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068408 11.139878 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826961 0.000000 11 C 2.203606 1.321642 5.615923 11.226374 2.086229 12 C 2.429332 3.594723 3.342533 9.958026 3.465685 13 C 3.269801 4.340615 2.936963 9.934406 4.233513 14 C 4.597417 5.838522 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157243 10.328865 6.705205 16 C 4.703384 6.393437 1.304071 8.880262 5.960967 17 C 5.984669 7.994712 2.304952 7.760335 7.305164 18 C 5.194357 7.310560 1.376132 6.856445 6.497375 19 C 8.138202 10.270224 6.471681 1.163244 8.984144 20 C 5.559808 7.790013 2.454844 5.389723 6.779430 21 C 6.445874 8.704062 3.724362 4.831496 7.628920 22 C 7.158505 9.412139 4.867715 3.508888 8.229652 23 C 7.090992 9.290985 5.075289 2.592341 8.059494 24 C 6.293150 8.437398 4.238790 3.509740 7.255668 25 C 5.477152 7.648060 2.858158 4.832670 6.575338 26 C 3.964579 4.233877 4.395560 11.256470 4.548122 27 C 4.295324 4.257516 5.159176 11.407780 4.599855 28 C 5.361563 4.785053 6.514160 12.717350 5.413770 29 C 6.062364 5.263817 7.187358 13.814382 6.108311 30 C 5.833135 5.240329 6.663798 13.698328 6.068677 31 C 4.854138 4.745710 5.331746 12.485014 5.339368 32 H 2.100448 2.150474 6.321508 9.521521 1.081604 33 H 3.231117 2.150031 6.100524 12.171416 3.146382 34 H 3.231081 4.974768 1.877823 8.086144 4.341704 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847948 8.886477 3.348828 7.721686 8.157813 37 H 6.807884 9.029019 4.065803 5.637417 8.021748 38 H 7.978722 10.218762 5.828275 3.489238 9.021069 39 H 6.566768 8.585616 4.881136 3.491242 7.400356 40 H 5.096732 7.144583 2.510969 5.648939 6.162156 41 H 4.079310 4.321760 4.904913 10.593071 4.390199 42 H 7.000119 5.970289 8.263761 14.812606 6.916897 43 H 6.638023 5.933151 7.425974 14.616237 6.853798 44 H 3.261437 3.969498 4.054148 10.892013 4.124919 45 H 2.523507 4.200100 2.743277 9.134699 3.759601 46 H 5.587950 6.846487 2.960307 9.582364 6.570374 47 H 6.615420 7.835778 3.473629 10.542388 7.682450 48 H 6.030449 6.810521 4.158382 11.272827 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160553 4.732102 4.781802 3.914735 4.692341 18 C 6.613920 4.330551 4.227247 3.662228 4.346128 19 C 10.268397 8.882165 8.852261 8.889932 9.229544 20 C 7.312347 5.297711 5.226335 4.916486 5.464771 21 C 8.287066 6.321761 6.462862 6.129968 6.764719 22 C 9.156627 7.397725 7.523690 7.324265 7.872982 23 C 9.157506 7.596260 7.556287 7.515288 7.904202 24 C 8.284982 6.770658 6.533836 6.570069 6.832346 25 C 7.320070 5.580448 5.285004 5.210185 5.524694 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552210 3.558087 2.529177 3.631829 3.688571 28 C 4.182575 4.690994 3.804189 4.784424 4.698680 29 C 4.496914 5.048153 4.346782 5.135738 5.139444 30 C 4.208231 4.366491 3.844374 4.425791 4.667766 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593404 7.550276 33 H 1.080671 2.848672 3.522509 4.802874 5.820034 34 H 4.350573 2.660071 1.921381 2.476194 3.053748 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079444 5.685582 5.840667 4.953336 5.698099 37 H 8.528207 6.466916 6.754102 6.299296 7.053282 38 H 9.988637 8.252616 8.483745 8.258396 8.858912 39 H 8.540189 7.240222 6.881399 7.045743 7.166033 40 H 6.785547 5.114576 4.578958 4.582309 4.737116 41 H 3.852733 3.801176 2.722401 3.875239 3.838500 42 H 5.321140 6.093246 5.431090 6.189598 6.110983 43 H 4.874659 5.049287 4.694473 5.099544 5.381284 44 H 2.731124 1.090579 2.193336 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877231 11.756440 8.695975 29 C 6.577051 8.976825 8.524915 12.813361 9.496712 30 C 5.864424 8.200838 7.933888 12.644178 9.045524 31 C 4.513502 6.829044 6.574370 11.408199 7.713342 32 H 6.750062 7.912172 7.014552 8.774502 7.084398 33 H 5.677943 7.566262 7.154218 11.183169 8.003300 34 H 2.417685 4.136963 3.113550 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747041 2.727876 4.584583 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673416 3.409659 40 H 3.766228 4.026578 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763863 8.638425 13.543821 9.826003 44 H 3.362191 5.082794 4.954847 9.800177 6.064188 45 H 2.556703 3.870134 3.483910 8.044566 4.413732 46 H 2.756316 4.798900 4.170232 8.520042 5.051937 47 H 2.703365 4.533284 4.421761 9.433931 5.597710 48 H 3.435156 5.727178 5.397663 10.191037 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402046 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969126 9.001198 8.951522 7.851817 6.651569 27 C 8.629577 9.523758 9.272714 8.061654 6.992806 28 C 10.015882 10.908192 10.631945 9.400233 8.358341 29 C 10.781465 11.774889 11.625483 10.447696 9.322473 30 C 10.267533 11.364182 11.378695 10.293609 9.075453 31 C 8.911664 10.034847 10.111945 9.078065 7.825088 32 H 7.842150 8.271939 7.995011 7.246010 6.760622 33 H 9.008447 9.964266 10.021276 9.128908 8.081790 34 H 5.033254 5.923274 5.770245 4.663023 3.473504 35 H 6.797714 8.063962 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177811 8.955688 8.572884 7.310722 6.345548 42 H 11.860108 12.841119 12.662305 11.464764 10.363033 43 H 11.002490 12.152007 12.249439 11.209529 9.957843 44 H 7.009833 8.164820 8.485270 7.726519 6.497996 45 H 5.332669 6.430652 6.739300 6.041344 4.860196 46 H 6.416357 7.395329 7.257584 6.091043 4.863683 47 H 6.811943 7.961176 8.093214 7.110823 5.799061 48 H 7.819025 8.911515 8.890394 7.765934 6.489640 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515593 5.422689 6.202817 6.990154 7.062977 33 H 3.023754 3.494104 3.862148 3.852098 3.419344 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271917 8.291043 9.587809 10.018605 9.198270 37 H 8.272816 9.075216 10.448449 11.099828 10.460960 38 H 9.976795 10.542746 11.928106 12.766006 12.310990 39 H 8.078128 8.101684 9.384564 10.524635 10.513310 40 H 5.842194 6.070954 7.414477 8.425337 8.267208 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736703 3.973917 4.903728 4.955803 4.027120 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330250 3.685966 4.787276 5.492699 5.259216 47 H 4.009713 4.749345 5.680522 6.003730 5.435137 48 H 2.665282 3.207412 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970138 4.162347 0.000000 34 H 4.428718 4.969354 4.922947 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828066 8.716042 8.491590 5.176623 5.218849 37 H 9.081383 8.303354 9.184865 5.562234 6.814861 38 H 10.966956 9.020303 10.801448 6.945578 8.936776 39 H 9.376429 7.299140 9.407926 4.962585 8.061072 40 H 7.075012 6.415128 7.504599 2.705067 5.604127 41 H 3.371173 5.063760 4.074932 3.175281 4.530898 42 H 3.392059 7.749069 4.614316 6.934011 6.070670 43 H 2.137670 7.868338 3.948385 6.553170 4.571866 44 H 2.794452 5.162732 2.689579 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053845 46 H 4.260979 7.304634 6.152231 2.619819 3.063715 47 H 4.434543 8.526435 6.747287 3.867972 2.518158 48 H 3.081186 7.766450 5.620255 3.720714 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324949 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734811 9.995703 7.248868 5.381752 42 H 11.086742 12.184362 13.836684 11.499564 9.446318 43 H 9.712740 11.112607 13.068037 11.481102 9.189814 44 H 5.968990 7.012512 8.966036 8.252795 6.073929 45 H 4.769155 5.426127 7.242941 6.626429 4.572962 46 H 5.815108 6.862374 8.426554 6.310632 3.969445 47 H 5.433242 7.012691 8.901426 7.516270 5.117759 48 H 6.732370 8.112310 9.908609 8.019871 5.635958 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952275 4.506310 0.000000 45 H 4.540442 7.163625 6.065944 1.773425 0.000000 46 H 3.524194 6.456853 6.094371 4.759446 4.398747 47 H 4.917299 6.927238 6.016207 4.914887 4.843465 48 H 3.562546 5.190042 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595764870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051790574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1006. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1006. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2502 512. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000269 -0.000003074 -0.000001941 2 9 -0.000000499 -0.000001504 -0.000000880 3 9 0.000002204 0.000002852 0.000001380 4 8 0.000000678 0.000000807 0.000000432 5 7 -0.000002062 0.000000797 0.000000976 6 7 -0.000002269 0.000001367 0.000001452 7 7 -0.000002902 0.000002240 0.000002076 8 7 0.000000438 -0.000000953 -0.000000722 9 7 0.000000095 0.000001708 0.000001180 10 6 -0.000002744 0.000002328 0.000002150 11 6 -0.000002402 0.000001136 0.000001190 12 6 -0.000001387 -0.000000237 0.000000101 13 6 0.000000051 -0.000000167 -0.000000091 14 6 0.000000831 -0.000001188 -0.000001040 15 6 0.000002303 -0.000001121 -0.000001270 16 6 0.000000352 -0.000001701 -0.000001146 17 6 -0.000000312 -0.000002698 -0.000001655 18 6 -0.000000035 -0.000001500 -0.000000901 19 6 -0.000000127 0.000001314 0.000000642 20 6 -0.000000040 -0.000000767 -0.000000625 21 6 -0.000000724 -0.000001290 -0.000000580 22 6 -0.000000755 -0.000000600 -0.000000215 23 6 0.000000105 0.000000471 0.000000342 24 6 0.000000758 0.000000975 0.000000552 25 6 0.000000754 0.000000335 0.000000056 26 6 0.000000602 0.000000250 0.000000031 27 6 0.000001194 0.000001383 0.000000676 28 6 0.000001532 0.000001801 0.000000750 29 6 0.000001209 0.000001045 0.000000442 30 6 0.000000483 -0.000000049 -0.000000111 31 6 0.000000220 -0.000000414 -0.000000387 32 1 -0.000003036 0.000003053 0.000002694 33 1 -0.000002259 0.000000798 0.000001048 34 1 0.000000560 0.000000488 0.000000111 35 1 0.000000396 -0.000001970 -0.000001357 36 1 -0.000000784 -0.000003295 -0.000002000 37 1 -0.000001384 -0.000002114 -0.000001049 38 1 -0.000001336 -0.000000942 -0.000000335 39 1 0.000001339 0.000001860 0.000000895 40 1 0.000001338 0.000000658 0.000000139 41 1 0.000001513 0.000001973 0.000000958 42 1 0.000001459 0.000001388 0.000000577 43 1 0.000000217 -0.000000643 -0.000000460 44 1 -0.000001841 -0.000001032 -0.000000190 45 1 -0.000001727 -0.000000687 -0.000000064 46 1 0.000002788 -0.000000365 -0.000000846 47 1 0.000002803 -0.000001861 -0.000001836 48 1 0.000002668 -0.000000852 -0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001388 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 0.000000030 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= 2.82D-11 DEPred=-8.74D-12 R=-3.23D+00 Trust test=-3.23D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.70587424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 -0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08941 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09609 D14 -1.55950 -0.00000 0.00000 -0.00001 -0.00001 -1.55950 D15 2.58407 -0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53485 -0.00000 0.00000 -0.00001 -0.00001 0.53484 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66616 D19 -2.71537 -0.00000 0.00000 -0.00001 -0.00001 -2.71538 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 -0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 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-0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-6.066103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981725 6.703365 2 9 0 -2.019125 10.795482 2.824707 3 9 0 2.458107 9.483321 0.049523 4 8 0 1.048858 8.394396 4.501523 5 7 0 1.084610 11.154929 5.098720 6 7 0 2.103598 10.869119 5.935403 7 7 0 2.711650 12.476440 4.463106 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270360 11.915544 10 6 0 3.051751 11.688493 5.515756 11 6 0 1.465381 12.105472 4.226604 12 6 0 -0.144990 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375314 7.097886 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295842 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742023 11.213144 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089559 6.420081 10.051925 22 6 0 0.857725 5.856844 10.892158 23 6 0 2.035655 5.320762 10.350529 24 6 0 2.253396 5.355779 8.965937 25 6 0 1.296615 5.918289 8.134725 26 6 0 0.059697 9.645614 2.766267 27 6 0 1.200297 9.326767 2.029629 28 6 0 1.345772 9.805286 0.735363 29 6 0 0.387843 10.604195 0.126931 30 6 0 -0.755478 10.928777 0.851345 31 6 0 -0.898597 10.448955 2.144233 32 1 0 4.022043 11.722461 5.992461 33 1 0 0.810995 12.491642 3.458163 34 1 0 0.855568 7.946883 5.349865 35 1 0 -2.243422 8.954075 4.123289 36 1 0 -2.739602 7.103064 8.977559 37 1 0 -0.985858 6.854414 10.483509 38 1 0 0.697909 5.836678 11.965257 39 1 0 3.166196 4.940366 8.551267 40 1 0 1.456549 5.940827 7.062122 41 1 0 1.970597 8.710536 2.476549 42 1 0 0.536251 10.961488 -0.886375 43 1 0 -1.537082 11.549960 0.426746 44 1 0 -0.973297 11.057949 4.870498 45 1 0 -0.280340 10.077085 6.175392 46 1 0 -0.495813 6.482835 3.648751 47 1 0 -2.271330 6.491209 3.599231 48 1 0 -1.345531 7.410963 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412416 3.864390 5.493192 2.824618 0.000000 6 N 5.910259 5.165142 6.057202 3.048400 1.349096 7 N 7.602419 5.281118 5.338798 4.407884 2.190356 8 N 2.553866 5.228754 7.397037 2.729889 4.346033 9 N 9.345299 12.619929 13.031491 8.923525 10.065971 10 C 7.191940 5.809733 5.924095 3.986393 2.080445 11 C 6.560656 3.977835 5.030824 3.744484 1.345030 12 C 4.052736 3.006708 5.793420 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744721 3.804172 5.649429 2.945058 5.024436 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299911 9.521807 4.943128 5.870297 18 C 2.541923 6.308951 8.757194 4.029347 5.287239 19 C 8.184716 11.505390 12.141616 7.890484 9.068965 20 C 3.980243 7.582668 9.428238 4.687318 5.980282 21 C 4.700862 8.666028 10.766712 6.000072 6.952100 22 C 6.075454 9.886869 11.544492 6.878656 7.853987 23 C 6.760071 10.151443 11.118277 6.680708 7.907179 24 C 6.290421 9.249839 9.827561 5.533091 7.067642 25 C 4.973108 7.935833 8.912296 4.403708 6.056787 26 C 5.254106 2.376366 3.627589 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574197 28 C 7.602111 4.082693 1.345856 4.032708 4.574782 29 C 7.847050 3.620508 2.355493 4.945423 5.050493 30 C 6.924631 2.347068 3.613778 4.796094 4.634357 31 C 5.592081 1.355991 4.072803 3.683832 3.627741 32 H 7.984315 6.884015 6.540501 4.705182 3.122399 33 H 6.735187 3.359733 4.835473 4.234690 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226002 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788785 37 H 4.427232 8.675074 11.297792 6.503519 7.195638 38 H 6.777358 10.748101 12.584952 7.897620 8.693829 39 H 7.115856 9.693474 9.665376 5.728339 7.407690 40 H 4.910989 7.321453 7.920160 3.569717 5.583918 41 H 6.562219 4.515097 2.593322 2.247236 3.692670 42 H 8.885880 4.508840 2.598926 5.990174 6.013276 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112574 2.312554 6.123381 3.364487 2.072794 45 H 3.470342 3.842728 6.736314 2.720303 2.045497 46 H 4.222264 4.647414 5.539224 2.601402 5.140876 47 H 3.518836 4.380670 6.627273 3.931908 5.938105 48 H 4.645732 3.477142 4.927385 3.335228 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380606 0.000000 9 N 9.068412 11.139879 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826963 0.000000 11 C 2.203607 1.321642 5.615922 11.226376 2.086229 12 C 2.429331 3.594722 3.342534 9.958029 3.465685 13 C 3.269804 4.340612 2.936964 9.934408 4.233514 14 C 4.597418 5.838520 2.467392 10.020241 5.689193 15 C 5.703169 6.831417 3.157243 10.328866 6.705205 16 C 4.703386 6.393437 1.304071 8.880263 5.960967 17 C 5.984674 7.994718 2.304952 7.760336 7.305169 18 C 5.194361 7.310563 1.376132 6.856446 6.497379 19 C 8.138205 10.270225 6.471682 1.163244 8.984146 20 C 5.559812 7.790016 2.454844 5.389724 6.779433 21 C 6.445901 8.704089 3.724365 4.831495 7.628947 22 C 7.158528 9.412163 4.867717 3.508887 8.229677 23 C 7.090996 9.290987 5.075290 2.592341 8.059496 24 C 6.293131 8.437375 4.238788 3.509740 7.255646 25 C 5.477131 7.648036 2.858156 4.832671 6.575315 26 C 3.964583 4.233875 4.395561 11.256473 4.548124 27 C 4.295332 4.257516 5.159175 11.407782 4.599861 28 C 5.361572 4.785056 6.514159 12.717353 5.413778 29 C 6.062371 5.263820 7.187358 13.814385 6.108317 30 C 5.833140 5.240330 6.663799 13.698330 6.068681 31 C 4.854141 4.745710 5.331747 12.485017 5.339370 32 H 2.100447 2.150474 6.321508 9.521523 1.081604 33 H 3.231117 2.150031 6.100523 12.171418 3.146382 34 H 3.231083 4.974763 1.877824 8.086147 4.341703 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847954 8.886485 3.348829 7.721688 8.157819 37 H 6.807926 9.029064 4.065808 5.637416 8.021794 38 H 7.978757 10.218800 5.828278 3.489238 9.021107 39 H 6.566733 8.585574 4.881133 3.491243 7.400314 40 H 5.096689 7.144537 2.510965 5.648938 6.162109 41 H 4.079319 4.321759 4.904912 10.593074 4.390205 42 H 7.000126 5.970293 8.263761 14.812608 6.916904 43 H 6.638026 5.933153 7.425975 14.616240 6.853802 44 H 3.261436 3.969500 4.054149 10.892014 4.124919 45 H 2.523504 4.200100 2.743278 9.134700 3.759599 46 H 5.587952 6.846481 2.960309 9.582367 6.570372 47 H 6.615421 7.835775 3.473627 10.542387 7.682449 48 H 6.030453 6.810519 4.158383 11.272830 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501838 2.481118 17 C 7.160560 4.732107 4.781805 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268399 8.882167 8.852263 8.889933 9.229545 20 C 7.312351 5.297715 5.226337 4.916487 5.464771 21 C 8.287091 6.321781 6.462874 6.129972 6.764716 22 C 9.156649 7.397742 7.523700 7.324269 7.872980 23 C 9.157508 7.596264 7.556290 7.515289 7.904203 24 C 8.284963 6.770646 6.533830 6.570067 6.832350 25 C 7.320050 5.580435 5.284996 5.210183 5.524699 26 C 3.187387 2.502703 1.520221 2.534738 3.001854 27 C 3.552207 3.558089 2.529177 3.631827 3.688567 28 C 4.182573 4.690996 3.804189 4.784422 4.698675 29 C 4.496914 5.048155 4.346782 5.135736 5.139440 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559313 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157874 6.593405 7.550277 33 H 1.080671 2.848672 3.522504 4.802870 5.820027 34 H 4.350569 2.660070 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079452 5.685587 5.840669 4.953335 5.698096 37 H 8.528250 6.466949 6.754122 6.299304 7.053278 38 H 9.988671 8.252640 8.483760 8.258401 8.858908 39 H 8.540154 7.240200 6.881386 7.045739 7.166039 40 H 6.785506 5.114548 4.578939 4.582304 4.737124 41 H 3.852729 3.801178 2.722401 3.875237 3.838496 42 H 5.321140 6.093248 5.431090 6.189596 6.110978 43 H 4.874659 5.049288 4.694473 5.099544 5.381282 44 H 2.731128 1.090579 2.193337 2.813758 4.227906 45 H 3.310540 1.091154 2.181831 2.751614 4.186710 46 H 5.982829 4.209785 2.771396 2.166148 1.092356 47 H 6.773224 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760358 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644180 9.045526 31 C 4.513503 6.829046 6.574372 11.408202 7.713344 32 H 6.750062 7.912176 7.014555 8.774503 7.084401 33 H 5.677943 7.566269 7.154222 11.183170 8.003303 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611520 2.942011 37 H 4.824539 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882360 4.631274 2.673416 3.409659 40 H 3.766226 4.026583 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048371 9.604958 13.828768 10.569448 43 H 6.509403 8.763865 8.638427 13.543823 9.826005 44 H 3.362193 5.082798 4.954850 9.800179 6.064191 45 H 2.556705 3.870140 3.483914 8.044567 4.413736 46 H 2.756317 4.798899 4.170232 8.520045 5.051938 47 H 2.703363 4.533278 4.421757 9.433929 5.597707 48 H 3.435156 5.727176 5.397663 10.191039 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969138 9.001208 8.951524 7.851810 6.651561 27 C 8.629588 9.523768 9.272716 8.061646 6.992796 28 C 10.015893 10.908202 10.631947 9.400226 8.358333 29 C 10.781476 11.774899 11.625485 10.447688 9.322465 30 C 10.267544 11.364192 11.378697 10.293602 9.075445 31 C 8.911676 10.034857 10.111948 9.078059 7.825081 32 H 7.842178 8.271965 7.995013 7.245986 6.760596 33 H 9.008471 9.964287 10.021278 9.128890 8.081771 34 H 5.033265 5.923283 5.770247 4.663017 3.473495 35 H 6.797718 8.063966 8.383911 7.524649 6.151380 36 H 2.939975 4.261399 5.278705 5.289912 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177821 8.955698 8.572885 7.310714 6.345539 42 H 11.860119 12.841129 12.662307 11.464756 10.363024 43 H 11.002502 12.152017 12.249441 11.209522 9.957836 44 H 7.009850 8.164835 8.485272 7.726508 6.497983 45 H 5.332690 6.430669 6.739302 6.041332 4.860181 46 H 6.416355 7.395328 7.257587 6.091049 4.863689 47 H 6.811933 7.961167 8.093212 7.110829 5.799067 48 H 7.819024 8.911514 8.890396 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515596 5.422697 6.202827 6.990162 7.062982 33 H 3.023747 3.494095 3.862141 3.852093 3.419340 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272835 9.075235 10.448468 11.099847 10.460979 38 H 9.976810 10.542762 11.928122 12.766022 12.311005 39 H 8.078114 8.101669 9.384548 10.524621 10.513296 40 H 5.842175 6.070934 7.414458 8.425319 8.267192 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465716 5.684367 6.108044 5.412635 46 H 3.330246 3.685959 4.787269 5.492693 5.259212 47 H 4.009712 4.749341 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967529 4.284913 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375216 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969354 4.922941 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716047 8.491598 5.176625 5.218848 37 H 9.081402 8.303401 9.184906 5.562251 6.814869 38 H 10.966971 9.020344 10.801480 6.945591 8.936781 39 H 9.376416 7.299094 9.407893 4.962572 8.061068 40 H 7.074996 6.415078 7.504561 2.705044 5.604122 41 H 3.371173 5.063769 4.074923 3.175280 4.530896 42 H 3.392059 7.749078 4.614311 6.934010 6.070669 43 H 2.137670 7.868342 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689585 3.640505 2.568623 45 H 4.095214 4.609905 3.795317 2.551381 3.053845 46 H 4.260976 7.304634 6.152221 2.619820 3.063714 47 H 4.434543 8.526435 6.747283 3.867971 2.518159 48 H 3.081185 7.766453 5.620248 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324937 0.000000 38 H 4.727215 2.463014 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756824 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734828 9.995718 7.248851 5.381730 42 H 11.086742 12.184381 13.836700 11.499549 9.446301 43 H 9.712741 11.112627 13.068053 11.481089 9.189799 44 H 5.968995 7.012543 8.966059 8.252775 6.073904 45 H 4.769162 5.426162 7.242966 6.626407 4.572931 46 H 5.815107 6.862370 8.426551 6.310640 3.969457 47 H 5.433236 7.012676 8.901414 7.516280 5.117774 48 H 6.732367 8.112309 9.908608 8.019876 5.635964 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506313 0.000000 45 H 4.540442 7.163627 6.065946 1.773424 0.000000 46 H 3.524187 6.456847 6.094367 4.759446 4.398747 47 H 4.917294 6.927235 6.016207 4.914888 4.843465 48 H 3.562544 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593781583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049807358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2388. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1294 6. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2952 891. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000142 -0.000003118 -0.000001987 2 9 -0.000000454 -0.000001528 -0.000000878 3 9 0.000002189 0.000002866 0.000001375 4 8 0.000000667 0.000000791 0.000000337 5 7 -0.000002194 0.000000723 0.000000786 6 7 -0.000002151 0.000001416 0.000001590 7 7 -0.000002898 0.000002133 0.000002131 8 7 0.000000470 -0.000000917 -0.000000752 9 7 0.000000047 0.000001758 0.000001134 10 6 -0.000002736 0.000002396 0.000002011 11 6 -0.000002204 0.000001348 0.000001375 12 6 -0.000001520 -0.000000501 0.000000052 13 6 0.000000184 -0.000000093 -0.000000112 14 6 0.000000755 -0.000001330 -0.000000937 15 6 0.000002374 -0.000001059 -0.000001199 16 6 0.000000273 -0.000001585 -0.000001229 17 6 -0.000000439 -0.000002653 -0.000001696 18 6 -0.000000051 -0.000001519 -0.000000855 19 6 0.000000036 0.000001182 0.000000775 20 6 0.000000005 -0.000000816 -0.000000475 21 6 -0.000000756 -0.000001228 -0.000000662 22 6 -0.000000709 -0.000000592 -0.000000232 23 6 -0.000000035 0.000000553 0.000000357 24 6 0.000000761 0.000000963 0.000000445 25 6 0.000000753 0.000000284 0.000000055 26 6 0.000000520 0.000000282 0.000000090 27 6 0.000001295 0.000001404 0.000000575 28 6 0.000001522 0.000001772 0.000000850 29 6 0.000001214 0.000001062 0.000000424 30 6 0.000000554 -0.000000054 -0.000000203 31 6 0.000000117 -0.000000391 -0.000000267 32 1 -0.000003073 0.000003058 0.000002662 33 1 -0.000002308 0.000000778 0.000001038 34 1 0.000000552 0.000000442 0.000000240 35 1 0.000000370 -0.000001946 -0.000001361 36 1 -0.000000717 -0.000003322 -0.000001990 37 1 -0.000001372 -0.000002077 -0.000001063 38 1 -0.000001325 -0.000000922 -0.000000316 39 1 0.000001340 0.000001826 0.000000897 40 1 0.000001312 0.000000651 0.000000109 41 1 0.000001501 0.000001977 0.000000950 42 1 0.000001447 0.000001389 0.000000591 43 1 0.000000211 -0.000000643 -0.000000466 44 1 -0.000001859 -0.000000982 -0.000000284 45 1 -0.000001730 -0.000000665 -0.000000010 46 1 0.000002755 -0.000000371 -0.000000862 47 1 0.000002781 -0.000001889 -0.000001853 48 1 0.000002667 -0.000000856 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 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= 1.82D-12 DEPred=-6.07D-12 R=-3.00D-01 Trust test=-3.00D-01 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.69013544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-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 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-5.294766D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981725 6.703364 2 9 0 -2.019127 10.795476 2.824705 3 9 0 2.458116 9.483333 0.049529 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084605 11.154929 5.098721 6 7 0 2.103595 10.869119 5.935401 7 7 0 2.711639 12.476450 4.463111 8 7 0 -0.528919 7.361613 6.475421 9 7 0 3.815433 4.270357 11.915542 10 6 0 3.051745 11.688498 5.515755 11 6 0 1.465371 12.105478 4.226610 12 6 0 -0.144993 10.402893 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387788 8.320199 4.370313 15 6 0 -1.375310 7.097881 3.445199 16 6 0 -1.519083 7.872600 5.797875 17 6 0 -2.201534 7.295844 8.059983 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017119 4.742021 11.213142 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089546 6.420105 10.051926 22 6 0 0.857738 5.856868 10.892159 23 6 0 2.035654 5.320760 10.350527 24 6 0 2.253383 5.355751 8.965933 25 6 0 1.296603 5.918263 8.134721 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200301 9.326771 2.029632 28 6 0 1.345778 9.805293 0.735368 29 6 0 0.387848 10.604201 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898596 10.448953 2.144233 32 1 0 4.022038 11.722466 5.992458 33 1 0 0.810981 12.491650 3.458172 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243421 8.954069 4.123285 36 1 0 -2.739599 7.103068 8.977560 37 1 0 -0.985834 6.854460 10.483511 38 1 0 0.697932 5.836722 11.965260 39 1 0 3.166173 4.940318 8.551261 40 1 0 1.456526 5.940782 7.062116 41 1 0 1.970602 8.710542 2.476552 42 1 0 0.536257 10.961497 -0.886371 43 1 0 -1.537081 11.549959 0.426747 44 1 0 -0.973302 11.057944 4.870497 45 1 0 -0.280344 10.077081 6.175393 46 1 0 -0.495809 6.482831 3.648752 47 1 0 -2.271326 6.491204 3.599227 48 1 0 -1.345524 7.410958 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241398 4.795003 0.000000 5 N 5.412411 3.864389 5.493188 2.824620 0.000000 6 N 5.910256 5.165141 6.057192 3.048399 1.349096 7 N 7.602413 5.281116 5.338794 4.407890 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346034 9 N 9.345298 12.619927 13.031488 8.923523 10.065972 10 C 7.191936 5.809731 5.924085 3.986395 2.080445 11 C 6.560649 3.977834 5.030824 3.744491 1.345030 12 C 4.052731 3.006708 5.793418 2.422943 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649434 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299907 9.521807 4.943126 5.870291 18 C 2.541923 6.308948 8.757194 4.029345 5.287236 19 C 8.184715 11.505389 12.141614 7.890482 9.068966 20 C 3.980243 7.582666 9.428238 4.687316 5.980280 21 C 4.700863 8.666018 10.766703 6.000062 6.952080 22 C 6.075454 9.886861 11.544483 6.878647 7.853970 23 C 6.760070 10.151441 11.118275 6.680705 7.907179 24 C 6.290420 9.249845 9.827569 5.533098 7.067661 25 C 4.973107 7.935839 8.912305 4.403717 6.056807 26 C 5.254104 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620509 2.355493 4.945424 5.050489 30 C 6.924629 2.347068 3.613778 4.796095 4.634354 31 C 5.592079 1.355991 4.072803 3.683832 3.627739 32 H 7.984313 6.884013 6.540487 4.705183 3.122399 33 H 6.735179 3.359732 4.835480 4.234699 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226005 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211836 10.601493 6.004568 6.788778 37 H 4.427233 8.675056 11.297776 6.503502 7.195603 38 H 6.777359 10.748088 12.584938 7.897607 8.693802 39 H 7.115854 9.693485 9.665391 5.728353 7.407722 40 H 4.910986 7.321466 7.920178 3.569738 5.583957 41 H 6.562220 4.515097 2.593322 2.247236 3.692667 42 H 8.885880 4.508840 2.598926 5.990174 6.013271 43 H 7.365882 2.559652 4.513849 5.766150 5.371837 44 H 4.112567 2.312553 6.123378 3.364487 2.072793 45 H 3.470336 3.842729 6.736312 2.720304 2.045498 46 H 4.222266 4.647414 5.539232 2.601402 5.140878 47 H 3.518842 4.380668 6.627278 3.931908 5.938105 48 H 4.645735 3.477142 4.927390 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418637 6.380609 0.000000 9 N 9.068414 11.139885 7.617360 0.000000 10 C 1.321541 1.358160 5.697723 9.826968 0.000000 11 C 2.203607 1.321642 5.615924 11.226379 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597418 5.838521 2.467392 10.020240 5.689194 15 C 5.703168 6.831420 3.157242 10.328863 6.705206 16 C 4.703386 6.393437 1.304071 8.880262 5.960968 17 C 5.984671 7.994713 2.304952 7.760335 7.305166 18 C 5.194360 7.310562 1.376132 6.856445 6.497378 19 C 8.138207 10.270230 6.471681 1.163244 8.984151 20 C 5.559812 7.790017 2.454844 5.389723 6.779434 21 C 6.445880 8.704068 3.724362 4.831495 7.628926 22 C 7.158511 9.412145 4.867715 3.508887 8.229660 23 C 7.090997 9.290991 5.075289 2.592341 8.059500 24 C 6.293154 8.437402 4.238790 3.509740 7.255673 25 C 5.477155 7.648063 2.858158 4.832670 6.575342 26 C 3.964579 4.233875 4.395560 11.256471 4.548121 27 C 4.295324 4.257516 5.159176 11.407780 4.599854 28 C 5.361563 4.785052 6.514160 12.717351 5.413769 29 C 6.062363 5.263814 7.187358 13.814383 6.108309 30 C 5.833134 5.240326 6.663798 13.698328 6.068675 31 C 4.854137 4.745707 5.331746 12.485015 5.339366 32 H 2.100447 2.150474 6.321512 9.521530 1.081604 33 H 3.231117 2.150031 6.100525 12.171420 3.146382 34 H 3.231084 4.974769 1.877824 8.086144 4.341706 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847949 8.886478 3.348828 7.721686 8.157814 37 H 6.807890 9.029025 4.065803 5.637417 8.021755 38 H 7.978729 10.218769 5.828275 3.489238 9.021077 39 H 6.566770 8.585619 4.881136 3.491242 7.400360 40 H 5.096733 7.144584 2.510969 5.648938 6.162158 41 H 4.079311 4.321760 4.904913 10.593072 4.390199 42 H 7.000118 5.970286 8.263761 14.812606 6.916894 43 H 6.638022 5.933147 7.425974 14.616238 6.853796 44 H 3.261437 3.969498 4.054148 10.892014 4.124919 45 H 2.523506 4.200100 2.743278 9.134700 3.759601 46 H 5.587951 6.846486 2.960306 9.582362 6.570374 47 H 6.615421 7.835778 3.473628 10.542386 7.682450 48 H 6.030450 6.810520 4.158381 11.272826 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160553 4.732101 4.781802 3.914735 4.692341 18 C 6.613922 4.330551 4.227248 3.662228 4.346128 19 C 10.268402 8.882166 8.852262 8.889931 9.229542 20 C 7.312350 5.297712 5.226335 4.916486 5.464770 21 C 8.287071 6.321764 6.462863 6.129968 6.764718 22 C 9.156632 7.397727 7.523691 7.324266 7.872981 23 C 9.157510 7.596262 7.556288 7.515288 7.904201 24 C 8.284984 6.770658 6.533836 6.570068 6.832345 25 C 7.320072 5.580448 5.285004 5.210184 5.524693 26 C 3.187389 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688571 28 C 4.182574 4.690994 3.804189 4.784424 4.698679 29 C 4.496913 5.048153 4.346782 5.135738 5.139444 30 C 4.208228 4.366491 3.844374 4.425791 4.667766 31 C 3.559313 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522508 4.802873 5.820032 34 H 4.350575 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079444 5.685581 5.840667 4.953335 5.698099 37 H 8.528212 6.466919 6.754104 6.299297 7.053281 38 H 9.988642 8.252619 8.483746 8.258396 8.858911 39 H 8.540191 7.240221 6.881399 7.045742 7.166032 40 H 6.785547 5.114575 4.578957 4.582308 4.737115 41 H 3.852733 3.801176 2.722401 3.875239 3.838500 42 H 5.321138 6.093246 5.431090 6.189598 6.110983 43 H 4.874656 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577051 8.976825 8.524916 12.813361 9.496712 30 C 5.864424 8.200838 7.933889 12.644179 9.045525 31 C 4.513502 6.829044 6.574370 11.408200 7.713343 32 H 6.750063 7.912174 7.014556 8.774510 7.084404 33 H 5.677942 7.566261 7.154219 11.183173 8.003302 34 H 2.417685 4.136963 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747041 2.727876 4.584582 2.163027 38 H 6.862696 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673416 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763863 8.638426 13.543821 9.826003 44 H 3.362190 5.082792 4.954846 9.800178 6.064188 45 H 2.556703 3.870134 3.483910 8.044567 4.413733 46 H 2.756316 4.798901 4.170232 8.520040 5.051936 47 H 2.703365 4.533284 4.421760 9.433929 5.597708 48 H 3.435156 5.727179 5.397663 10.191035 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969127 9.001199 8.951522 7.851816 6.651569 27 C 8.629578 9.523758 9.272715 8.061653 6.992805 28 C 10.015883 10.908193 10.631945 9.400233 8.358341 29 C 10.781466 11.774890 11.625483 10.447695 9.322473 30 C 10.267534 11.364183 11.378695 10.293608 9.075452 31 C 8.911665 10.034848 10.111946 9.078065 7.825088 32 H 7.842158 8.271947 7.995019 7.246016 6.760626 33 H 9.008451 9.964270 10.021279 9.128910 8.081791 34 H 5.033255 5.923275 5.770245 4.663023 3.473503 35 H 6.797715 8.063963 8.383911 7.524651 6.151383 36 H 2.939979 4.261401 5.278702 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177811 8.955689 8.572884 7.310722 6.345548 42 H 11.860109 12.841120 12.662305 11.464763 10.363032 43 H 11.002492 12.152008 12.249439 11.209528 9.957843 44 H 7.009834 8.164821 8.485270 7.726518 6.497995 45 H 5.332671 6.430654 6.739301 6.041344 4.860195 46 H 6.416356 7.395328 7.257583 6.091041 4.863682 47 H 6.811941 7.961174 8.093212 7.110822 5.799059 48 H 7.819024 8.911514 8.890393 7.765933 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422688 6.202815 6.990151 7.062974 33 H 3.023753 3.494103 3.862148 3.852097 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272818 9.075218 10.448451 11.099830 10.460962 38 H 9.976796 10.542748 11.928107 12.766008 12.310991 39 H 8.078127 8.101683 9.384562 10.524634 10.513309 40 H 5.842192 6.070953 7.414476 8.425336 8.267207 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685965 4.787276 5.492699 5.259216 47 H 4.009713 4.749344 5.680521 6.003729 5.435137 48 H 2.665282 3.207411 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969357 4.922948 0.000000 35 H 2.821326 7.100269 4.720829 3.481762 0.000000 36 H 7.828065 8.716044 8.491589 5.176623 5.218849 37 H 9.081384 8.303362 9.184870 5.562235 6.814863 38 H 10.966957 9.020312 10.801453 6.945579 8.936777 39 H 9.376429 7.299145 9.407927 4.962584 8.061071 40 H 7.075011 6.415130 7.504599 2.705066 5.604126 41 H 3.371173 5.063760 4.074932 3.175280 4.530897 42 H 3.392059 7.749066 4.614314 6.934011 6.070670 43 H 2.137670 7.868335 3.948381 6.553170 4.571866 44 H 2.794453 5.162732 2.689580 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551382 3.053846 46 H 4.260979 7.304635 6.152230 2.619819 3.063715 47 H 4.434543 8.526435 6.747286 3.867971 2.518158 48 H 3.081186 7.766450 5.620254 3.720714 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324949 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303757 4.963536 4.307103 0.000000 40 H 4.756816 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734812 9.995704 7.248866 5.381750 42 H 11.086742 12.184363 13.836685 11.499563 9.446317 43 H 9.712739 11.112609 13.068039 11.481101 9.189813 44 H 5.968988 7.012514 8.966038 8.252794 6.073928 45 H 4.769155 5.426130 7.242944 6.626429 4.572960 46 H 5.815108 6.862373 8.426552 6.310630 3.969444 47 H 5.433243 7.012689 8.901424 7.516268 5.117758 48 H 6.732370 8.112310 9.908608 8.019869 5.635957 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524193 6.456853 6.094371 4.759445 4.398747 47 H 4.917298 6.927238 6.016207 4.914887 4.843466 48 H 3.562546 5.190042 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595431931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051457615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2728. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2728. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2432 95. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000324 -0.000003065 -0.000001952 2 9 -0.000000476 -0.000001509 -0.000000894 3 9 0.000002220 0.000002848 0.000001362 4 8 0.000000643 0.000000811 0.000000425 5 7 -0.000001962 0.000000779 0.000001014 6 7 -0.000002368 0.000001436 0.000001323 7 7 -0.000002807 0.000002345 0.000002003 8 7 0.000000400 -0.000000956 -0.000000661 9 7 0.000000058 0.000001733 0.000001147 10 6 -0.000002763 0.000002213 0.000002271 11 6 -0.000002557 0.000001027 0.000001261 12 6 -0.000001349 -0.000000213 0.000000113 13 6 0.000000096 -0.000000114 -0.000000116 14 6 0.000000817 -0.000001205 -0.000001052 15 6 0.000002322 -0.000001115 -0.000001265 16 6 0.000000432 -0.000001730 -0.000001085 17 6 -0.000000310 -0.000002705 -0.000001642 18 6 0.000000027 -0.000001481 -0.000001031 19 6 0.000000013 0.000001227 0.000000764 20 6 -0.000000041 -0.000000774 -0.000000605 21 6 -0.000000755 -0.000001269 -0.000000631 22 6 -0.000000807 -0.000000579 -0.000000192 23 6 0.000000071 0.000000491 0.000000328 24 6 0.000000754 0.000000992 0.000000456 25 6 0.000000724 0.000000348 0.000000038 26 6 0.000000585 0.000000262 0.000000014 27 6 0.000001151 0.000001394 0.000000710 28 6 0.000001550 0.000001776 0.000000780 29 6 0.000001187 0.000001065 0.000000424 30 6 0.000000468 -0.000000050 -0.000000092 31 6 0.000000255 -0.000000450 -0.000000347 32 1 -0.000003001 0.000003071 0.000002693 33 1 -0.000002256 0.000000810 0.000001029 34 1 0.000000561 0.000000486 0.000000118 35 1 0.000000391 -0.000001970 -0.000001359 36 1 -0.000000786 -0.000003301 -0.000001986 37 1 -0.000001385 -0.000002124 -0.000001051 38 1 -0.000001339 -0.000000956 -0.000000310 39 1 0.000001361 0.000001861 0.000000898 40 1 0.000001337 0.000000668 0.000000163 41 1 0.000001509 0.000001977 0.000000950 42 1 0.000001461 0.000001390 0.000000566 43 1 0.000000218 -0.000000640 -0.000000466 44 1 -0.000001831 -0.000001042 -0.000000194 45 1 -0.000001726 -0.000000673 -0.000000090 46 1 0.000002775 -0.000000361 -0.000000849 47 1 0.000002792 -0.000001872 -0.000001839 48 1 0.000002666 -0.000000856 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001388 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 0.000000040 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= 1.73D-11 DEPred=-5.29D-12 R=-3.26D+00 Trust test=-3.26D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.34274713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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-0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.179128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981725 6.703365 2 9 0 -2.019124 10.795486 2.824709 3 9 0 2.458102 9.483314 0.049519 4 8 0 1.048858 8.394397 4.501523 5 7 0 1.084613 11.154929 5.098720 6 7 0 2.103599 10.869120 5.935405 7 7 0 2.711656 12.476435 4.463104 8 7 0 -0.528919 7.361619 6.475424 9 7 0 3.815434 4.270362 11.915545 10 6 0 3.051754 11.688491 5.515756 11 6 0 1.465387 12.105469 4.226601 12 6 0 -0.144988 10.402898 5.142850 13 6 0 -0.085087 9.167215 4.201970 14 6 0 -1.387788 8.320206 4.370316 15 6 0 -1.375316 7.097888 3.445202 16 6 0 -1.519083 7.872606 5.797878 17 6 0 -2.201536 7.295840 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742025 11.213145 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089566 6.420068 10.051924 22 6 0 0.857719 5.856831 10.892158 23 6 0 2.035655 5.320764 10.350530 24 6 0 2.253403 5.355793 8.965940 25 6 0 1.296621 5.918302 8.134728 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200295 9.326764 2.029627 28 6 0 1.345768 9.805282 0.735361 29 6 0 0.387840 10.604192 0.126929 30 6 0 -0.755480 10.928777 0.851345 31 6 0 -0.898597 10.448956 2.144233 32 1 0 4.022046 11.722458 5.992462 33 1 0 0.811002 12.491637 3.458158 34 1 0 0.855568 7.946884 5.349865 35 1 0 -2.243422 8.954078 4.123290 36 1 0 -2.739604 7.103062 8.977558 37 1 0 -0.985870 6.854390 10.483507 38 1 0 0.697897 5.836655 11.965255 39 1 0 3.166208 4.940390 8.551270 40 1 0 1.456560 5.940850 7.062125 41 1 0 1.970594 8.710533 2.476546 42 1 0 0.536247 10.961484 -0.886378 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973295 11.057952 4.870499 45 1 0 -0.280338 10.077086 6.175392 46 1 0 -0.495815 6.482837 3.648751 47 1 0 -2.271332 6.491211 3.599234 48 1 0 -1.345534 7.410965 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412419 3.864390 5.493196 2.824617 0.000000 6 N 5.910261 5.165142 6.057209 3.048401 1.349096 7 N 7.602422 5.281119 5.338801 4.407881 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619929 13.031492 8.923526 10.065970 10 C 7.191942 5.809733 5.924101 3.986392 2.080445 11 C 6.560659 3.977835 5.030824 3.744480 1.345030 12 C 4.052739 3.006707 5.793421 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900253 2.441304 3.831318 15 C 3.744720 3.804173 5.649426 2.945058 5.024436 16 C 1.735699 4.199168 7.173285 2.923547 4.247552 17 C 1.715163 6.299912 9.521807 4.943129 5.870300 18 C 2.541923 6.308952 8.757194 4.029348 5.287241 19 C 8.184716 11.505391 12.141617 7.890484 9.068965 20 C 3.980243 7.582669 9.428239 4.687318 5.980283 21 C 4.700862 8.666032 10.766717 6.000078 6.952110 22 C 6.075454 9.886873 11.544497 6.878661 7.853995 23 C 6.760071 10.151443 11.118278 6.680709 7.907179 24 C 6.290422 9.249836 9.827558 5.533087 7.067633 25 C 4.973109 7.935829 8.912292 4.403703 6.056777 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574199 28 C 7.602110 4.082693 1.345856 4.032708 4.574784 29 C 7.847050 3.620509 2.355493 4.945423 5.050495 30 C 6.924631 2.347068 3.613778 4.796094 4.634359 31 C 5.592082 1.355991 4.072803 3.683832 3.627742 32 H 7.984317 6.884016 6.540509 4.705182 3.122399 33 H 6.735191 3.359733 4.835470 4.234686 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.226001 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211841 10.601492 6.004571 6.788788 37 H 4.427231 8.675082 11.297800 6.503528 7.195656 38 H 6.777358 10.748107 12.584960 7.897627 8.693842 39 H 7.115857 9.693468 9.665368 5.728331 7.407674 40 H 4.910991 7.321446 7.920150 3.569705 5.583899 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013278 43 H 7.365884 2.559652 4.513849 5.766150 5.371841 44 H 4.112578 2.312553 6.123383 3.364487 2.072794 45 H 3.470345 3.842728 6.736315 2.720302 2.045497 46 H 4.222263 4.647414 5.539220 2.601402 5.140876 47 H 3.518833 4.380671 6.627269 3.931908 5.938105 48 H 4.645730 3.477143 4.927382 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380604 0.000000 9 N 9.068410 11.139876 7.617361 0.000000 10 C 1.321541 1.358160 5.697719 9.826960 0.000000 11 C 2.203607 1.321642 5.615921 11.226374 2.086229 12 C 2.429331 3.594722 3.342535 9.958030 3.465684 13 C 3.269805 4.340611 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467393 10.020242 5.689193 15 C 5.703170 6.831415 3.157244 10.328867 6.705205 16 C 4.703386 6.393436 1.304071 8.880263 5.960967 17 C 5.984676 7.994721 2.304951 7.760336 7.305171 18 C 5.194362 7.310564 1.376132 6.856446 6.497379 19 C 8.138204 10.270223 6.471682 1.163244 8.984143 20 C 5.559813 7.790016 2.454844 5.389724 6.779432 21 C 6.445911 8.704099 3.724366 4.831495 7.628957 22 C 7.158537 9.412172 4.867719 3.508887 8.229686 23 C 7.090995 9.290985 5.075291 2.592341 8.059494 24 C 6.293120 8.437362 4.238788 3.509740 7.255632 25 C 5.477119 7.648023 2.858155 4.832671 6.575301 26 C 3.964586 4.233875 4.395561 11.256474 4.548126 27 C 4.295337 4.257517 5.159175 11.407784 4.599864 28 C 5.361578 4.785058 6.514159 12.717354 5.413783 29 C 6.062376 5.263822 7.187358 13.814386 6.108322 30 C 5.833143 5.240332 6.663799 13.698331 6.068684 31 C 4.854143 4.745710 5.331747 12.485017 5.339372 32 H 2.100447 2.150474 6.321507 9.521519 1.081605 33 H 3.231117 2.150031 6.100522 12.171416 3.146382 34 H 3.231083 4.974760 1.877825 8.086148 4.341701 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847956 8.886488 3.348829 7.721689 8.157822 37 H 6.807945 9.029084 4.065810 5.637416 8.021813 38 H 7.978772 10.218815 5.828279 3.489238 9.021123 39 H 6.566714 8.585552 4.881132 3.491243 7.400291 40 H 5.096666 7.144513 2.510962 5.648938 6.162084 41 H 4.079325 4.321759 4.904912 10.593075 4.390209 42 H 7.000131 5.970296 8.263760 14.812610 6.916909 43 H 6.638029 5.933155 7.425975 14.616241 6.853805 44 H 3.261435 3.969501 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743278 9.134700 3.759598 46 H 5.587953 6.846478 2.960310 9.582369 6.570372 47 H 6.615421 7.835774 3.473627 10.542387 7.682449 48 H 6.030455 6.810518 4.158383 11.272832 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160563 4.732110 4.781806 3.914735 4.692337 18 C 6.613926 4.330557 4.227251 3.662228 4.346127 19 C 10.268397 8.882168 8.852264 8.889933 9.229546 20 C 7.312351 5.297716 5.226338 4.916487 5.464771 21 C 8.287101 6.321789 6.462879 6.129974 6.764715 22 C 9.156657 7.397749 7.523705 7.324270 7.872980 23 C 9.157507 7.596264 7.556291 7.515290 7.904204 24 C 8.284952 6.770640 6.533826 6.570067 6.832352 25 C 7.320038 5.580428 5.284992 5.210182 5.524701 26 C 3.187385 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558090 2.529177 3.631826 3.688565 28 C 4.182574 4.690998 3.804189 4.784421 4.698672 29 C 4.496915 5.048156 4.346782 5.135735 5.139438 30 C 4.208231 4.366493 3.844374 4.425790 4.667762 31 C 3.559313 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157874 6.593404 7.550278 33 H 1.080671 2.848672 3.522501 4.802869 5.820025 34 H 4.350566 2.660070 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079456 5.685590 5.840671 4.953335 5.698094 37 H 8.528268 6.466963 6.754131 6.299307 7.053276 38 H 9.988685 8.252651 8.483767 8.258403 8.858907 39 H 8.540135 7.240190 6.881379 7.045737 7.166043 40 H 6.785485 5.114534 4.578930 4.582302 4.737129 41 H 3.852728 3.801179 2.722402 3.875236 3.838493 42 H 5.321142 6.093249 5.431090 6.189595 6.110976 43 H 4.874660 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982826 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204965 6.706514 27 C 4.869221 7.215421 6.517949 10.423900 7.311293 28 C 6.129576 8.516499 7.877232 11.756443 8.695977 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933891 12.644181 9.045527 31 C 4.513503 6.829047 6.574373 11.408202 7.713345 32 H 6.750062 7.912178 7.014555 8.774500 7.084400 33 H 5.677944 7.566273 7.154223 11.183169 8.003304 34 H 2.417686 4.136966 3.113554 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611521 2.942011 37 H 4.824541 2.747034 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026585 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652587 6.843387 42 H 7.644922 10.048371 9.604958 13.828769 10.569448 43 H 6.509403 8.763865 8.638428 13.543824 9.826005 44 H 3.362194 5.082801 4.954852 9.800179 6.064192 45 H 2.556705 3.870144 3.483916 8.044568 4.413737 46 H 2.756317 4.798898 4.170233 8.520047 5.051939 47 H 2.703362 4.533275 4.421756 9.433930 5.597706 48 H 3.435156 5.727175 5.397663 10.191040 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969143 9.001212 8.951525 7.851806 6.651557 27 C 8.629593 9.523772 9.272717 8.061643 6.992792 28 C 10.015898 10.908207 10.631948 9.400222 8.358328 29 C 10.781481 11.774904 11.625486 10.447685 9.322461 30 C 10.267549 11.364197 11.378698 10.293599 9.075442 31 C 8.911681 10.034861 10.111949 9.078056 7.825077 32 H 7.842188 8.271974 7.995010 7.245971 6.760581 33 H 9.008481 9.964295 10.021277 9.128880 8.081761 34 H 5.033270 5.923288 5.770248 4.663014 3.473490 35 H 6.797720 8.063967 8.383912 7.524649 6.151379 36 H 2.939973 4.261397 5.278706 5.289915 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177826 8.955703 8.572886 7.310710 6.345534 42 H 11.860124 12.841134 12.662308 11.464753 10.363020 43 H 11.002506 12.152021 12.249442 11.209519 9.957833 44 H 7.009858 8.164842 8.485273 7.726502 6.497977 45 H 5.332699 6.430676 6.739303 6.041325 4.860173 46 H 6.416354 7.395327 7.257588 6.091052 4.863693 47 H 6.811929 7.961164 8.093212 7.110832 5.799071 48 H 7.819024 8.911515 8.890398 7.765941 6.489646 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515599 5.422701 6.202833 6.990168 7.062986 33 H 3.023743 3.494091 3.862137 3.852090 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761175 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291043 9.587809 10.018605 9.198271 37 H 8.272844 9.075243 10.448476 11.099856 10.460988 38 H 9.976816 10.542769 11.928129 12.766029 12.311012 39 H 8.078107 8.101662 9.384541 10.524614 10.513290 40 H 5.842166 6.070924 7.414449 8.425311 8.267184 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903734 4.955808 4.027124 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685956 4.787266 5.492690 5.259210 47 H 4.009711 4.749338 5.680515 6.003724 5.435135 48 H 2.665280 3.207406 3.967526 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375218 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969353 4.922938 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828068 8.716049 8.491603 5.176626 5.218848 37 H 9.081411 8.303420 9.184924 5.562259 6.814872 38 H 10.966978 9.020360 10.801494 6.945597 8.936783 39 H 9.376410 7.299068 9.407875 4.962566 8.061066 40 H 7.074988 6.415052 7.504541 2.705033 5.604120 41 H 3.371173 5.063774 4.074919 3.175279 4.530895 42 H 3.392059 7.749085 4.614309 6.934010 6.070668 43 H 2.137670 7.868346 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689587 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551380 3.053845 46 H 4.260975 7.304633 6.152217 2.619820 3.063714 47 H 4.434543 8.526434 6.747281 3.867971 2.518159 48 H 3.081184 7.766454 5.620245 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324931 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756828 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734836 9.995725 7.248844 5.381720 42 H 11.086742 12.184389 13.836707 11.499542 9.446293 43 H 9.712741 11.112635 13.068060 11.481082 9.189792 44 H 5.968998 7.012557 8.966069 8.252764 6.073892 45 H 4.769166 5.426177 7.242977 6.626396 4.572917 46 H 5.815105 6.862368 8.426549 6.310645 3.969463 47 H 5.433233 7.012669 8.901409 7.516286 5.117782 48 H 6.732365 8.112308 9.908607 8.019880 5.635968 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952281 4.506314 0.000000 45 H 4.540443 7.163628 6.065946 1.773424 0.000000 46 H 3.524183 6.456844 6.094366 4.759446 4.398747 47 H 4.917291 6.927232 6.016206 4.914889 4.843465 48 H 3.562542 5.190035 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593042030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049067854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2403 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3530. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2254 852. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000114 -0.000003140 -0.000001967 2 9 -0.000000470 -0.000001527 -0.000000876 3 9 0.000002187 0.000002872 0.000001375 4 8 0.000000645 0.000000784 0.000000304 5 7 -0.000002199 0.000000640 0.000000814 6 7 -0.000002149 0.000001416 0.000001574 7 7 -0.000002856 0.000002114 0.000002183 8 7 0.000000478 -0.000000908 -0.000000781 9 7 -0.000000002 0.000001792 0.000001090 10 6 -0.000002757 0.000002440 0.000001953 11 6 -0.000002146 0.000001413 0.000001402 12 6 -0.000001551 -0.000000557 0.000000068 13 6 0.000000248 -0.000000095 -0.000000110 14 6 0.000000734 -0.000001368 -0.000000942 15 6 0.000002398 -0.000001030 -0.000001177 16 6 0.000000321 -0.000001572 -0.000001234 17 6 -0.000000561 -0.000002630 -0.000001654 18 6 -0.000000075 -0.000001476 -0.000000951 19 6 0.000000038 0.000001173 0.000000773 20 6 0.000000026 -0.000000851 -0.000000399 21 6 -0.000000779 -0.000001209 -0.000000612 22 6 -0.000000600 -0.000000644 -0.000000272 23 6 -0.000000062 0.000000569 0.000000360 24 6 0.000000764 0.000000953 0.000000540 25 6 0.000000807 0.000000249 0.000000021 26 6 0.000000470 0.000000311 0.000000126 27 6 0.000001325 0.000001407 0.000000551 28 6 0.000001527 0.000001769 0.000000852 29 6 0.000001186 0.000001080 0.000000436 30 6 0.000000575 -0.000000066 -0.000000213 31 6 0.000000136 -0.000000388 -0.000000288 32 1 -0.000003095 0.000003058 0.000002647 33 1 -0.000002338 0.000000777 0.000001012 34 1 0.000000543 0.000000443 0.000000265 35 1 0.000000357 -0.000001941 -0.000001360 36 1 -0.000000690 -0.000003331 -0.000001994 37 1 -0.000001369 -0.000002053 -0.000001071 38 1 -0.000001324 -0.000000903 -0.000000318 39 1 0.000001323 0.000001814 0.000000893 40 1 0.000001293 0.000000647 0.000000088 41 1 0.000001509 0.000001972 0.000000954 42 1 0.000001448 0.000001387 0.000000598 43 1 0.000000217 -0.000000648 -0.000000468 44 1 -0.000001862 -0.000000965 -0.000000314 45 1 -0.000001740 -0.000000652 0.000000009 46 1 0.000002747 -0.000000372 -0.000000864 47 1 0.000002771 -0.000001896 -0.000001856 48 1 0.000002667 -0.000000857 -0.000001166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003331 RMS 0.000001387 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 0.000000053 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= -3.82D-11 DEPred=-1.18D-11 R= 3.24D+00 Trust test= 3.24D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.63248639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 -0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 -0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 -0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D11 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 -0.00000 -0.00000 -3.05314 D13 0.09610 -0.00000 0.00000 -0.00000 -0.00000 0.09609 D14 -1.55950 0.00000 0.00000 0.00001 0.00001 -1.55949 D15 2.58406 0.00000 0.00000 0.00001 0.00001 2.58407 D16 0.53484 0.00000 0.00000 0.00001 0.00001 0.53485 D17 1.47346 0.00000 0.00000 0.00001 0.00001 1.47347 D18 -0.66616 0.00000 0.00000 0.00002 0.00002 -0.66614 D19 -2.71538 0.00000 0.00000 0.00002 0.00002 -2.71537 D20 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12923 D22 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D25 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D26 -0.00869 -0.00000 0.00000 -0.00000 -0.00000 -0.00869 D27 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D28 0.01489 -0.00000 0.00000 0.00000 0.00000 0.01489 D29 -3.13816 0.00000 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.970831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703363 2 9 0 -2.019128 10.795473 2.824704 3 9 0 2.458120 9.483339 0.049532 4 8 0 1.048859 8.394393 4.501524 5 7 0 1.084602 11.154929 5.098722 6 7 0 2.103594 10.869118 5.935400 7 7 0 2.711634 12.476453 4.463113 8 7 0 -0.528919 7.361611 6.475420 9 7 0 3.815433 4.270356 11.915540 10 6 0 3.051742 11.688500 5.515756 11 6 0 1.465366 12.105481 4.226612 12 6 0 -0.144995 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387787 8.320197 4.370312 15 6 0 -1.375308 7.097879 3.445198 16 6 0 -1.519083 7.872598 5.797874 17 6 0 -2.201533 7.295845 8.059983 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017119 4.742019 11.213141 20 6 0 0.112479 6.452948 8.663844 21 6 0 -0.089540 6.420117 10.051926 22 6 0 0.857744 5.856879 10.892160 23 6 0 2.035654 5.320759 10.350526 24 6 0 2.253377 5.355739 8.965931 25 6 0 1.296597 5.918251 8.134719 26 6 0 0.059699 9.645613 2.766268 27 6 0 1.200303 9.326773 2.029633 28 6 0 1.345781 9.805297 0.735370 29 6 0 0.387851 10.604203 0.126936 30 6 0 -0.755475 10.928778 0.851346 31 6 0 -0.898596 10.448952 2.144232 32 1 0 4.022035 11.722468 5.992458 33 1 0 0.810976 12.491653 3.458176 34 1 0 0.855568 7.946879 5.349865 35 1 0 -2.243422 8.954066 4.123284 36 1 0 -2.739598 7.103069 8.977561 37 1 0 -0.985823 6.854481 10.483512 38 1 0 0.697943 5.836741 11.965261 39 1 0 3.166162 4.940297 8.551258 40 1 0 1.456516 5.940762 7.062113 41 1 0 1.970605 8.710545 2.476554 42 1 0 0.536260 10.961500 -0.886369 43 1 0 -1.537080 11.549958 0.426746 44 1 0 -0.973304 11.057942 4.870496 45 1 0 -0.280346 10.077080 6.175393 46 1 0 -0.495808 6.482829 3.648752 47 1 0 -2.271325 6.491201 3.599225 48 1 0 -1.345521 7.410956 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733503 5.428538 0.000000 4 O 4.623639 4.241398 4.795003 0.000000 5 N 5.412408 3.864390 5.493185 2.824621 0.000000 6 N 5.910254 5.165142 6.057187 3.048398 1.349096 7 N 7.602410 5.281117 5.338792 4.407892 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346034 9 N 9.345298 12.619927 13.031486 8.923522 10.065972 10 C 7.191934 5.809731 5.924080 3.986395 2.080445 11 C 6.560646 3.977835 5.030824 3.744493 1.345030 12 C 4.052728 3.006709 5.793416 2.422943 1.442018 13 C 4.016823 2.878996 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900258 2.441304 3.831318 15 C 3.744726 3.804171 5.649437 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923545 4.247551 17 C 1.715163 6.299906 9.521808 4.943125 5.870288 18 C 2.541922 6.308948 8.757194 4.029344 5.287235 19 C 8.184714 11.505388 12.141612 7.890481 9.068966 20 C 3.980243 7.582666 9.428237 4.687315 5.980279 21 C 4.700863 8.666014 10.766698 6.000057 6.952071 22 C 6.075455 9.886857 11.544479 6.878643 7.853962 23 C 6.760069 10.151441 11.118274 6.680705 7.907179 24 C 6.290419 9.249847 9.827571 5.533101 7.067669 25 C 4.973106 7.935842 8.912308 4.403721 6.056815 26 C 5.254104 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574192 28 C 7.602111 4.082693 1.345856 4.032708 4.574775 29 C 7.847050 3.620508 2.355493 4.945423 5.050487 30 C 6.924629 2.347068 3.613778 4.796094 4.634353 31 C 5.592078 1.355991 4.072803 3.683832 3.627739 32 H 7.984310 6.884013 6.540481 4.705183 3.122399 33 H 6.735175 3.359732 4.835483 4.234702 2.133798 34 H 4.082471 4.770200 5.746513 0.978423 3.226006 35 H 2.858042 2.264376 6.243403 3.360864 4.107435 36 H 2.451464 7.211835 10.601493 6.004567 6.788775 37 H 4.427234 8.675049 11.297768 6.503494 7.195587 38 H 6.777360 10.748083 12.584931 7.897601 8.693790 39 H 7.115853 9.693490 9.665397 5.728359 7.407735 40 H 4.910984 7.321472 7.920186 3.569748 5.583973 41 H 6.562220 4.515097 2.593322 2.247236 3.692665 42 H 8.885881 4.508840 2.598926 5.990174 6.013269 43 H 7.365881 2.559652 4.513849 5.766150 5.371836 44 H 4.112565 2.312554 6.123376 3.364487 2.072793 45 H 3.470333 3.842729 6.736311 2.720304 2.045498 46 H 4.222267 4.647414 5.539236 2.601402 5.140878 47 H 3.518845 4.380667 6.627281 3.931908 5.938105 48 H 4.645737 3.477142 4.927393 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418637 6.380610 0.000000 9 N 9.068414 11.139886 7.617359 0.000000 10 C 1.321541 1.358160 5.697724 9.826969 0.000000 11 C 2.203607 1.321642 5.615925 11.226380 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269801 4.340615 2.936963 9.934405 4.233513 14 C 4.597417 5.838522 2.467392 10.020239 5.689194 15 C 5.703167 6.831421 3.157241 10.328861 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960968 17 C 5.984668 7.994710 2.304952 7.760334 7.305163 18 C 5.194358 7.310561 1.376132 6.856445 6.497377 19 C 8.138208 10.270232 6.471681 1.163244 8.984152 20 C 5.559811 7.790016 2.454844 5.389723 6.779434 21 C 6.445870 8.704058 3.724361 4.831495 7.628916 22 C 7.158503 9.412137 4.867714 3.508887 8.229651 23 C 7.090997 9.290992 5.075289 2.592341 8.059501 24 C 6.293163 8.437413 4.238790 3.509739 7.255684 25 C 5.477165 7.648074 2.858159 4.832670 6.575353 26 C 3.964577 4.233876 4.395560 11.256470 4.548119 27 C 4.295320 4.257515 5.159176 11.407779 4.599851 28 C 5.361559 4.785050 6.514160 12.717349 5.413765 29 C 6.062360 5.263813 7.187358 13.814381 6.108305 30 C 5.833132 5.240325 6.663798 13.698327 6.068673 31 C 4.854136 4.745707 5.331746 12.485014 5.339365 32 H 2.100447 2.150474 6.321512 9.521532 1.081604 33 H 3.231117 2.150031 6.100525 12.171421 3.146382 34 H 3.231083 4.974772 1.877823 8.086143 4.341707 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847947 8.886474 3.348828 7.721685 8.157811 37 H 6.807873 9.029007 4.065801 5.637417 8.021737 38 H 7.978716 10.218755 5.828274 3.489238 9.021062 39 H 6.566787 8.585638 4.881137 3.491242 7.400379 40 H 5.096752 7.144605 2.510971 5.648939 6.162179 41 H 4.079306 4.321760 4.904913 10.593070 4.390196 42 H 7.000114 5.970284 8.263761 14.812605 6.916890 43 H 6.638020 5.933146 7.425974 14.616237 6.853794 44 H 3.261437 3.969497 4.054148 10.892014 4.124919 45 H 2.523507 4.200100 2.743278 9.134700 3.759601 46 H 5.587950 6.846489 2.960305 9.582360 6.570375 47 H 6.615420 7.835779 3.473628 10.542385 7.682450 48 H 6.030448 6.810521 4.158380 11.272824 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322341 1.554270 0.000000 14 C 4.742311 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505848 1.501838 2.481118 17 C 7.160550 4.732098 4.781801 3.914736 4.692343 18 C 6.613921 4.330549 4.227247 3.662227 4.346128 19 C 10.268402 8.882166 8.852261 8.889931 9.229541 20 C 7.312349 5.297711 5.226334 4.916486 5.464770 21 C 8.287061 6.321756 6.462858 6.129967 6.764719 22 C 9.156624 7.397721 7.523687 7.324264 7.872982 23 C 9.157510 7.596261 7.556287 7.515287 7.904200 24 C 8.284993 6.770663 6.533839 6.570069 6.832342 25 C 7.320082 5.580454 5.285008 5.210185 5.524691 26 C 3.187390 2.502701 1.520221 2.534739 3.001856 27 C 3.552210 3.558086 2.529177 3.631830 3.688573 28 C 4.182574 4.690993 3.804189 4.784425 4.698682 29 C 4.496912 5.048152 4.346782 5.135739 5.139446 30 C 4.208228 4.366491 3.844374 4.425791 4.667767 31 C 3.559314 3.092207 2.557135 3.118707 3.626218 32 H 3.130729 4.452781 5.157873 6.593405 7.550276 33 H 1.080671 2.848672 3.522510 4.802874 5.820035 34 H 4.350577 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079440 5.685578 5.840666 4.953336 5.698101 37 H 8.528196 6.466906 6.754096 6.299295 7.053283 38 H 9.988630 8.252610 8.483741 8.258395 8.858912 39 H 8.540207 7.240231 6.881404 7.045743 7.166028 40 H 6.785565 5.114587 4.578965 4.582310 4.737111 41 H 3.852734 3.801175 2.722401 3.875240 3.838502 42 H 5.321138 6.093245 5.431090 6.189599 6.110985 43 H 4.874656 5.049287 4.694473 5.099544 5.381285 44 H 2.731124 1.090579 2.193336 2.813757 4.227905 45 H 3.310539 1.091154 2.181832 2.751614 4.186710 46 H 5.982838 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769086 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403090 22 C 5.971949 4.410332 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942771 3.759971 2.451511 2.424577 25 C 4.148298 3.760355 2.481851 3.717579 1.402858 26 C 3.850555 6.217556 5.716514 10.204961 6.706511 27 C 4.869223 7.215420 6.517948 10.423896 7.311291 28 C 6.129578 8.516499 7.877231 11.756438 8.695975 29 C 6.577051 8.976825 8.524915 12.813360 9.496712 30 C 5.864424 8.200837 7.933888 12.644178 9.045524 31 C 4.513502 6.829043 6.574370 11.408199 7.713342 32 H 6.750063 7.912172 7.014555 8.774512 7.084404 33 H 5.677942 7.566258 7.154217 11.183173 8.003301 34 H 2.417685 4.136962 3.113550 7.022922 3.710319 35 H 2.120965 4.271891 4.332028 9.781651 5.694080 36 H 3.491738 1.081029 2.215280 6.611518 2.942009 37 H 4.824534 2.747043 2.727876 4.584583 2.163027 38 H 6.862695 5.078104 4.648515 2.672579 3.409081 39 H 6.175033 5.882356 4.631273 2.673415 3.409659 40 H 3.766229 4.026577 2.681055 4.593855 2.152746 41 H 4.889912 7.112158 6.239022 9.652582 6.843386 42 H 7.644924 10.048371 9.604957 13.828765 10.569446 43 H 6.509402 8.763862 8.638425 13.543820 9.826002 44 H 3.362189 5.082789 4.954845 9.800178 6.064188 45 H 2.556703 3.870130 3.483908 8.044567 4.413732 46 H 2.756316 4.798901 4.170231 8.520038 5.051935 47 H 2.703365 4.533287 4.421761 9.433928 5.597709 48 H 3.435156 5.727180 5.397663 10.191033 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969123 9.001195 8.951521 7.851819 6.651572 27 C 8.629573 9.523754 9.272714 8.061656 6.992808 28 C 10.015878 10.908188 10.631944 9.400236 8.358344 29 C 10.781462 11.774886 11.625482 10.447698 9.322476 30 C 10.267530 11.364179 11.378694 10.293611 9.075456 31 C 8.911661 10.034844 10.111945 9.078068 7.825091 32 H 7.842147 8.271938 7.995020 7.246029 6.760638 33 H 9.008442 9.964263 10.021279 9.128918 8.081800 34 H 5.033251 5.923271 5.770244 4.663026 3.473507 35 H 6.797714 8.063962 8.383910 7.524652 6.151384 36 H 2.939981 4.261402 5.278702 5.289905 4.290110 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177807 8.955685 8.572882 7.310725 6.345551 42 H 11.860105 12.841115 12.662304 11.464766 10.363035 43 H 11.002488 12.152004 12.249439 11.209531 9.957846 44 H 7.009827 8.164816 8.485270 7.726524 6.498001 45 H 5.332664 6.430648 6.739301 6.041350 4.860202 46 H 6.416356 7.395328 7.257581 6.091038 4.863678 47 H 6.811945 7.961177 8.093211 7.110819 5.799056 48 H 7.819025 8.911513 8.890392 7.765930 6.489637 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515590 5.422684 6.202810 6.990147 7.062972 33 H 3.023756 3.494106 3.862150 3.852099 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761177 4.047410 5.008486 5.061358 4.101103 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272810 9.075210 10.448443 11.099822 10.460954 38 H 9.976790 10.542741 11.928101 12.766001 12.310985 39 H 8.078132 8.101689 9.384568 10.524640 10.513314 40 H 5.842200 6.070961 7.414484 8.425343 8.267213 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736703 3.973917 4.903728 4.955803 4.027120 45 H 3.453104 4.465714 5.684365 6.108042 5.412634 46 H 3.330251 3.685968 4.787279 5.492701 5.259217 47 H 4.009714 4.749346 5.680524 6.003731 5.435138 48 H 2.665282 3.207413 3.967535 4.284919 3.887970 31 32 33 34 35 31 C 0.000000 32 H 6.375209 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969357 4.922951 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828064 8.716041 8.491585 5.176622 5.218849 37 H 9.081377 8.303344 9.184854 5.562229 6.814860 38 H 10.966952 9.020297 10.801441 6.945574 8.936775 39 H 9.376434 7.299166 9.407941 4.962590 8.061073 40 H 7.075017 6.415152 7.504615 2.705076 5.604128 41 H 3.371173 5.063756 4.074935 3.175281 4.530898 42 H 3.392059 7.749061 4.614316 6.934011 6.070671 43 H 2.137670 7.868333 3.948382 6.553170 4.571866 44 H 2.794452 5.162732 2.689578 3.640505 2.568622 45 H 4.095214 4.609908 3.795314 2.551382 3.053846 46 H 4.260980 7.304635 6.152233 2.619818 3.063715 47 H 4.434543 8.526435 6.747288 3.867971 2.518158 48 H 3.081187 7.766448 5.620256 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324954 0.000000 38 H 4.727222 2.463015 0.000000 39 H 6.303755 4.963536 4.307103 0.000000 40 H 4.756813 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734805 9.995698 7.248873 5.381759 42 H 11.086742 12.184356 13.836679 11.499568 9.446324 43 H 9.712739 11.112602 13.068033 11.481106 9.189819 44 H 5.968986 7.012502 8.966030 8.252803 6.073939 45 H 4.769151 5.426116 7.242934 6.626439 4.572973 46 H 5.815109 6.862374 8.426553 6.310626 3.969438 47 H 5.433246 7.012695 8.901429 7.516263 5.117751 48 H 6.732372 8.112311 9.908608 8.019866 5.635953 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952275 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524196 6.456856 6.094372 4.759445 4.398747 47 H 4.917300 6.927240 6.016208 4.914886 4.843466 48 H 3.562547 5.190044 4.588582 4.421625 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596210834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052236477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000034 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1277 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000334 -0.000003056 -0.000001939 2 9 -0.000000506 -0.000001500 -0.000000873 3 9 0.000002215 0.000002846 0.000001373 4 8 0.000000662 0.000000805 0.000000473 5 7 -0.000001975 0.000000758 0.000001067 6 7 -0.000002385 0.000001419 0.000001332 7 7 -0.000002810 0.000002297 0.000002056 8 7 0.000000424 -0.000000965 -0.000000682 9 7 0.000000104 0.000001698 0.000001188 10 6 -0.000002732 0.000002274 0.000002224 11 6 -0.000002576 0.000001037 0.000001185 12 6 -0.000001311 -0.000000122 0.000000118 13 6 0.000000021 -0.000000181 -0.000000097 14 6 0.000000853 -0.000001141 -0.000001083 15 6 0.000002285 -0.000001138 -0.000001288 16 6 0.000000389 -0.000001749 -0.000001086 17 6 -0.000000277 -0.000002708 -0.000001654 18 6 0.000000022 -0.000001505 -0.000000956 19 6 -0.000000093 0.000001303 0.000000679 20 6 -0.000000041 -0.000000758 -0.000000644 21 6 -0.000000764 -0.000001280 -0.000000615 22 6 -0.000000848 -0.000000561 -0.000000186 23 6 0.000000178 0.000000429 0.000000355 24 6 0.000000754 0.000000988 0.000000484 25 6 0.000000712 0.000000373 0.000000022 26 6 0.000000610 0.000000245 -0.000000008 27 6 0.000001137 0.000001385 0.000000724 28 6 0.000001550 0.000001795 0.000000743 29 6 0.000001200 0.000001050 0.000000436 30 6 0.000000449 -0.000000045 -0.000000071 31 6 0.000000288 -0.000000452 -0.000000406 32 1 -0.000003007 0.000003056 0.000002706 33 1 -0.000002253 0.000000815 0.000001033 34 1 0.000000577 0.000000500 0.000000071 35 1 0.000000403 -0.000001977 -0.000001356 36 1 -0.000000801 -0.000003288 -0.000001994 37 1 -0.000001372 -0.000002132 -0.000001051 38 1 -0.000001342 -0.000000948 -0.000000309 39 1 0.000001356 0.000001861 0.000000887 40 1 0.000001341 0.000000657 0.000000174 41 1 0.000001509 0.000001977 0.000000954 42 1 0.000001464 0.000001390 0.000000563 43 1 0.000000216 -0.000000639 -0.000000462 44 1 -0.000001835 -0.000001054 -0.000000164 45 1 -0.000001724 -0.000000682 -0.000000107 46 1 0.000002793 -0.000000362 -0.000000843 47 1 0.000002806 -0.000001859 -0.000001834 48 1 0.000002668 -0.000000854 -0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000044 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= 4.23D-11 DEPred=-1.97D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.80393140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91796 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -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=-1.339493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981727 6.703365 2 9 0 -2.019125 10.795483 2.824707 3 9 0 2.458106 9.483319 0.049522 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084610 11.154929 5.098720 6 7 0 2.103597 10.869120 5.935404 7 7 0 2.711652 12.476438 4.463106 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270360 11.915543 10 6 0 3.051751 11.688493 5.515757 11 6 0 1.465383 12.105470 4.226602 12 6 0 -0.144990 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375314 7.097886 3.445201 16 6 0 -1.519083 7.872604 5.797878 17 6 0 -2.201535 7.295843 8.059984 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742023 11.213144 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089561 6.420077 10.051924 22 6 0 0.857723 5.856840 10.892158 23 6 0 2.035655 5.320762 10.350529 24 6 0 2.253398 5.355782 8.965938 25 6 0 1.296617 5.918293 8.134726 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200296 9.326766 2.029628 28 6 0 1.345771 9.805285 0.735363 29 6 0 0.387842 10.604194 0.126931 30 6 0 -0.755479 10.928777 0.851345 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022043 11.722461 5.992463 33 1 0 0.810998 12.491639 3.458161 34 1 0 0.855568 7.946884 5.349865 35 1 0 -2.243422 8.954075 4.123289 36 1 0 -2.739602 7.103066 8.977560 37 1 0 -0.985861 6.854407 10.483508 38 1 0 0.697906 5.836671 11.965256 39 1 0 3.166199 4.940373 8.551268 40 1 0 1.456552 5.940833 7.062122 41 1 0 1.970596 8.710536 2.476548 42 1 0 0.536250 10.961487 -0.886376 43 1 0 -1.537083 11.549959 0.426746 44 1 0 -0.973297 11.057950 4.870498 45 1 0 -0.280340 10.077085 6.175392 46 1 0 -0.495813 6.482836 3.648752 47 1 0 -2.271330 6.491209 3.599232 48 1 0 -1.345531 7.410963 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412416 3.864390 5.493194 2.824617 0.000000 6 N 5.910258 5.165143 6.057205 3.048401 1.349096 7 N 7.602418 5.281119 5.338799 4.407882 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619929 13.031491 8.923526 10.065971 10 C 7.191939 5.809733 5.924098 3.986392 2.080445 11 C 6.560656 3.977836 5.030823 3.744482 1.345030 12 C 4.052736 3.006708 5.793421 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744722 3.804173 5.649428 2.945058 5.024435 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299911 9.521807 4.943128 5.870296 18 C 2.541923 6.308951 8.757194 4.029347 5.287239 19 C 8.184716 11.505391 12.141616 7.890484 9.068965 20 C 3.980243 7.582669 9.428238 4.687318 5.980282 21 C 4.700862 8.666029 10.766713 6.000074 6.952103 22 C 6.075454 9.886871 11.544493 6.878658 7.853989 23 C 6.760071 10.151443 11.118277 6.680708 7.907179 24 C 6.290422 9.249838 9.827560 5.533090 7.067640 25 C 4.973109 7.935832 8.912294 4.403707 6.056784 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574783 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984314 6.884016 6.540505 4.705182 3.122399 33 H 6.735187 3.359733 4.835470 4.234688 2.133798 34 H 4.082473 4.770199 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788784 37 H 4.427232 8.675076 11.297794 6.503521 7.195643 38 H 6.777358 10.748103 12.584954 7.897622 8.693833 39 H 7.115856 9.693472 9.665373 5.728337 7.407686 40 H 4.910990 7.321451 7.920157 3.569713 5.583913 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013277 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112574 2.312554 6.123382 3.364487 2.072794 45 H 3.470342 3.842728 6.736314 2.720302 2.045497 46 H 4.222264 4.647414 5.539223 2.601402 5.140876 47 H 3.518837 4.380670 6.627272 3.931908 5.938105 48 H 4.645732 3.477142 4.927384 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380605 0.000000 9 N 9.068412 11.139878 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203607 1.321642 5.615922 11.226376 2.086229 12 C 2.429331 3.594722 3.342535 9.958030 3.465684 13 C 3.269804 4.340611 2.936964 9.934408 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831416 3.157243 10.328866 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960967 17 C 5.984673 7.994718 2.304952 7.760336 7.305168 18 C 5.194360 7.310563 1.376132 6.856446 6.497378 19 C 8.138205 10.270224 6.471682 1.163244 8.984145 20 C 5.559812 7.790015 2.454844 5.389724 6.779432 21 C 6.445903 8.704091 3.724365 4.831495 7.628949 22 C 7.158531 9.412165 4.867718 3.508887 8.229679 23 C 7.090996 9.290986 5.075290 2.592341 8.059495 24 C 6.293129 8.437371 4.238788 3.509740 7.255642 25 C 5.477128 7.648032 2.858156 4.832670 6.575310 26 C 3.964585 4.233875 4.395561 11.256473 4.548125 27 C 4.295334 4.257516 5.159175 11.407783 4.599862 28 C 5.361575 4.785056 6.514159 12.717353 5.413780 29 C 6.062373 5.263821 7.187358 13.814385 6.108319 30 C 5.833141 5.240331 6.663799 13.698330 6.068683 31 C 4.854142 4.745710 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321508 9.521522 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231083 4.974762 1.877825 8.086147 4.341702 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847952 8.886484 3.348829 7.721688 8.157818 37 H 6.807931 9.029069 4.065809 5.637416 8.021799 38 H 7.978761 10.218804 5.828278 3.489238 9.021111 39 H 6.566728 8.585568 4.881133 3.491243 7.400308 40 H 5.096683 7.144529 2.510964 5.648938 6.162102 41 H 4.079321 4.321759 4.904912 10.593074 4.390207 42 H 7.000129 5.970294 8.263760 14.812609 6.916906 43 H 6.638028 5.933154 7.425975 14.616240 6.853803 44 H 3.261435 3.969500 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743279 9.134701 3.759599 46 H 5.587952 6.846479 2.960308 9.582366 6.570372 47 H 6.615421 7.835774 3.473626 10.542386 7.682449 48 H 6.030454 6.810518 4.158382 11.272830 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501838 2.481118 17 C 7.160560 4.732107 4.781804 3.914735 4.692339 18 C 6.613924 4.330556 4.227250 3.662228 4.346127 19 C 10.268398 8.882168 8.852264 8.889933 9.229545 20 C 7.312350 5.297715 5.226337 4.916487 5.464770 21 C 8.287094 6.321784 6.462875 6.129972 6.764716 22 C 9.156651 7.397744 7.523702 7.324269 7.872980 23 C 9.157508 7.596264 7.556290 7.515289 7.904203 24 C 8.284960 6.770645 6.533829 6.570067 6.832350 25 C 7.320046 5.580433 5.284995 5.210182 5.524699 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631826 3.688566 28 C 4.182573 4.690997 3.804189 4.784422 4.698674 29 C 4.496914 5.048156 4.346782 5.135736 5.139439 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559313 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522502 4.802870 5.820026 34 H 4.350567 2.660071 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079452 5.685587 5.840669 4.953335 5.698096 37 H 8.528255 6.466953 6.754125 6.299305 7.053277 38 H 9.988675 8.252644 8.483762 8.258401 8.858908 39 H 8.540148 7.240198 6.881384 7.045738 7.166039 40 H 6.785500 5.114544 4.578937 4.582303 4.737125 41 H 3.852728 3.801178 2.722401 3.875237 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874659 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717021 3.032364 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574373 11.408202 7.713345 32 H 6.750061 7.912175 7.014554 8.774502 7.084400 33 H 5.677943 7.566269 7.154222 11.183170 8.003303 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747035 2.727877 4.584581 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569448 43 H 6.509403 8.763865 8.638428 13.543823 9.826005 44 H 3.362193 5.082798 4.954851 9.800179 6.064192 45 H 2.556705 3.870140 3.483915 8.044568 4.413736 46 H 2.756317 4.798899 4.170232 8.520044 5.051938 47 H 2.703363 4.533278 4.421756 9.433928 5.597706 48 H 3.435156 5.727176 5.397663 10.191039 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969139 9.001209 8.951524 7.851809 6.651560 27 C 8.629589 9.523769 9.272717 8.061645 6.992795 28 C 10.015894 10.908203 10.631947 9.400225 8.358331 29 C 10.781477 11.774900 11.625485 10.447687 9.322464 30 C 10.267545 11.364193 11.378697 10.293601 9.075444 31 C 8.911677 10.034858 10.111948 9.078058 7.825080 32 H 7.842180 8.271967 7.995012 7.245981 6.760592 33 H 9.008474 9.964289 10.021278 9.128887 8.081768 34 H 5.033267 5.923285 5.770248 4.663016 3.473493 35 H 6.797719 8.063966 8.383912 7.524649 6.151380 36 H 2.939975 4.261398 5.278705 5.289914 4.290119 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145172 1.084696 41 H 8.177822 8.955699 8.572885 7.310713 6.345537 42 H 11.860121 12.841130 12.662307 11.464755 10.363023 43 H 11.002503 12.152019 12.249442 11.209521 9.957835 44 H 7.009853 8.164837 8.485273 7.726507 6.497982 45 H 5.332693 6.430672 6.739303 6.041330 4.860179 46 H 6.416354 7.395327 7.257586 6.091049 4.863690 47 H 6.811931 7.961166 8.093211 7.110829 5.799067 48 H 7.819024 8.911514 8.890396 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422699 6.202830 6.990165 7.062984 33 H 3.023745 3.494093 3.862138 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061356 4.101102 36 H 7.271918 8.291043 9.587808 10.018605 9.198270 37 H 8.272838 9.075237 10.448470 11.099850 10.460982 38 H 9.976812 10.542763 11.928124 12.766024 12.311007 39 H 8.078112 8.101666 9.384546 10.524619 10.513294 40 H 5.842173 6.070931 7.414455 8.425317 8.267189 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955808 4.027124 45 H 3.453105 4.465716 5.684368 6.108044 5.412635 46 H 3.330246 3.685958 4.787268 5.492692 5.259211 47 H 4.009712 4.749340 5.680517 6.003726 5.435135 48 H 2.665281 3.207408 3.967528 4.284912 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375217 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969353 4.922940 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716045 8.491599 5.176625 5.218848 37 H 9.081405 8.303405 9.184912 5.562253 6.814870 38 H 10.966973 9.020347 10.801485 6.945593 8.936782 39 H 9.376415 7.299087 9.407887 4.962570 8.061067 40 H 7.074993 6.415071 7.504555 2.705041 5.604121 41 H 3.371173 5.063771 4.074921 3.175279 4.530895 42 H 3.392059 7.749081 4.614310 6.934010 6.070669 43 H 2.137670 7.868344 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152219 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620247 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324935 0.000000 38 H 4.727214 2.463013 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756826 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734830 9.995720 7.248849 5.381727 42 H 11.086742 12.184383 13.836702 11.499547 9.446298 43 H 9.712741 11.112629 13.068055 11.481087 9.189797 44 H 5.968994 7.012547 8.966062 8.252772 6.073901 45 H 4.769162 5.426166 7.242969 6.626404 4.572928 46 H 5.815107 6.862369 8.426550 6.310641 3.969458 47 H 5.433236 7.012674 8.901412 7.516280 5.117775 48 H 6.732367 8.112309 9.908607 8.019876 5.635965 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506314 0.000000 45 H 4.540443 7.163627 6.065946 1.773424 0.000000 46 H 3.524185 6.456846 6.094367 4.759446 4.398747 47 H 4.917293 6.927234 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593825023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049850801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2261 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2067 1011. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000185 -0.000003109 -0.000002007 2 9 -0.000000433 -0.000001532 -0.000000893 3 9 0.000002205 0.000002863 0.000001358 4 8 0.000000634 0.000000799 0.000000313 5 7 -0.000002031 0.000000744 0.000000803 6 7 -0.000002253 0.000001463 0.000001479 7 7 -0.000002849 0.000002255 0.000002017 8 7 0.000000378 -0.000000910 -0.000000674 9 7 0.000000015 0.000001782 0.000001105 10 6 -0.000002758 0.000002264 0.000002150 11 6 -0.000002357 0.000001249 0.000001448 12 6 -0.000001507 -0.000000501 0.000000057 13 6 0.000000229 -0.000000052 -0.000000146 14 6 0.000000732 -0.000001360 -0.000000941 15 6 0.000002397 -0.000001044 -0.000001188 16 6 0.000000387 -0.000001603 -0.000001206 17 6 -0.000000418 -0.000002667 -0.000001661 18 6 0.000000005 -0.000001490 -0.000000989 19 6 0.000000126 0.000001122 0.000000851 20 6 -0.000000013 -0.000000823 -0.000000461 21 6 -0.000000737 -0.000001224 -0.000000679 22 6 -0.000000685 -0.000000603 -0.000000237 23 6 -0.000000124 0.000000604 0.000000321 24 6 0.000000750 0.000000973 0.000000423 25 6 0.000000745 0.000000274 0.000000074 26 6 0.000000507 0.000000294 0.000000099 27 6 0.000001276 0.000001414 0.000000591 28 6 0.000001520 0.000001753 0.000000887 29 6 0.000001210 0.000001078 0.000000399 30 6 0.000000543 -0.000000051 -0.000000198 31 6 0.000000125 -0.000000416 -0.000000220 32 1 -0.000003042 0.000003082 0.000002654 33 1 -0.000002278 0.000000778 0.000001045 34 1 0.000000549 0.000000434 0.000000262 35 1 0.000000359 -0.000001943 -0.000001361 36 1 -0.000000718 -0.000003333 -0.000001978 37 1 -0.000001386 -0.000002074 -0.000001057 38 1 -0.000001323 -0.000000930 -0.000000319 39 1 0.000001347 0.000001828 0.000000904 40 1 0.000001314 0.000000659 0.000000109 41 1 0.000001502 0.000001979 0.000000940 42 1 0.000001447 0.000001389 0.000000588 43 1 0.000000211 -0.000000642 -0.000000473 44 1 -0.000001852 -0.000000989 -0.000000297 45 1 -0.000001740 -0.000000657 -0.000000011 46 1 0.000002742 -0.000000368 -0.000000865 47 1 0.000002770 -0.000001898 -0.000001855 48 1 0.000002666 -0.000000859 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000001387 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 0.000000028 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= -5.55D-11 DEPred=-1.34D-11 R= 4.14D+00 Trust test= 4.14D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.39246282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 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0.00000 0.03181 D103 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-4.672469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981725 6.703364 2 9 0 -2.019127 10.795478 2.824706 3 9 0 2.458113 9.483330 0.049527 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084606 11.154929 5.098721 6 7 0 2.103595 10.869119 5.935402 7 7 0 2.711642 12.476447 4.463110 8 7 0 -0.528919 7.361614 6.475421 9 7 0 3.815433 4.270358 11.915542 10 6 0 3.051746 11.688497 5.515756 11 6 0 1.465373 12.105477 4.226608 12 6 0 -0.144993 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387788 8.320200 4.370313 15 6 0 -1.375310 7.097882 3.445199 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201534 7.295843 8.059983 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017119 4.742021 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089549 6.420100 10.051925 22 6 0 0.857735 5.856863 10.892159 23 6 0 2.035654 5.320761 10.350528 24 6 0 2.253386 5.355757 8.965934 25 6 0 1.296606 5.918269 8.134722 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200300 9.326770 2.029631 28 6 0 1.345776 9.805292 0.735366 29 6 0 0.387847 10.604199 0.126934 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448953 2.144233 32 1 0 4.022039 11.722465 5.992460 33 1 0 0.810985 12.491648 3.458170 34 1 0 0.855569 7.946881 5.349865 35 1 0 -2.243421 8.954070 4.123286 36 1 0 -2.739600 7.103067 8.977560 37 1 0 -0.985839 6.854450 10.483510 38 1 0 0.697927 5.836712 11.965259 39 1 0 3.166178 4.940329 8.551262 40 1 0 1.456531 5.940792 7.062117 41 1 0 1.970601 8.710541 2.476551 42 1 0 0.536255 10.961495 -0.886372 43 1 0 -1.537081 11.549959 0.426747 44 1 0 -0.973301 11.057945 4.870497 45 1 0 -0.280343 10.077082 6.175392 46 1 0 -0.495810 6.482832 3.648752 47 1 0 -2.271327 6.491205 3.599228 48 1 0 -1.345525 7.410959 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412412 3.864390 5.493189 2.824619 0.000000 6 N 5.910256 5.165142 6.057195 3.048399 1.349096 7 N 7.602414 5.281117 5.338796 4.407888 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346033 9 N 9.345298 12.619928 13.031489 8.923524 10.065972 10 C 7.191937 5.809732 5.924088 3.986394 2.080445 11 C 6.560650 3.977835 5.030824 3.744489 1.345030 12 C 4.052732 3.006708 5.793418 2.422943 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199165 7.173287 2.923546 4.247551 17 C 1.715163 6.299908 9.521807 4.943126 5.870292 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505389 12.141615 7.890482 9.068966 20 C 3.980243 7.582667 9.428238 4.687316 5.980280 21 C 4.700863 8.666020 10.766705 6.000064 6.952084 22 C 6.075454 9.886862 11.544485 6.878649 7.853973 23 C 6.760070 10.151441 11.118276 6.680706 7.907179 24 C 6.290420 9.249843 9.827567 5.533097 7.067657 25 C 4.973107 7.935838 8.912303 4.403715 6.056803 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423440 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847050 3.620509 2.355493 4.945424 5.050490 30 C 6.924629 2.347068 3.613778 4.796094 4.634355 31 C 5.592079 1.355991 4.072803 3.683832 3.627740 32 H 7.984312 6.884014 6.540492 4.705183 3.122399 33 H 6.735180 3.359732 4.835479 4.234697 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226004 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211837 10.601492 6.004568 6.788779 37 H 4.427233 8.675060 11.297779 6.503505 7.195611 38 H 6.777359 10.748090 12.584941 7.897610 8.693808 39 H 7.115854 9.693482 9.665388 5.728350 7.407715 40 H 4.910987 7.321463 7.920174 3.569734 5.583948 41 H 6.562220 4.515097 2.593321 2.247237 3.692668 42 H 8.885880 4.508840 2.598926 5.990174 6.013273 43 H 7.365882 2.559652 4.513849 5.766150 5.371838 44 H 4.112569 2.312553 6.123379 3.364487 2.072793 45 H 3.470337 3.842728 6.736313 2.720303 2.045498 46 H 4.222266 4.647415 5.539230 2.601402 5.140878 47 H 3.518841 4.380668 6.627276 3.931908 5.938105 48 H 4.645734 3.477143 4.927388 3.335226 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380608 0.000000 9 N 9.068413 11.139883 7.617360 0.000000 10 C 1.321541 1.358160 5.697722 9.826966 0.000000 11 C 2.203607 1.321642 5.615924 11.226378 2.086229 12 C 2.429332 3.594723 3.342534 9.958028 3.465685 13 C 3.269802 4.340614 2.936963 9.934407 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157242 10.328863 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984671 7.994714 2.304952 7.760335 7.305166 18 C 5.194359 7.310562 1.376132 6.856445 6.497378 19 C 8.138207 10.270229 6.471681 1.163244 8.984149 20 C 5.559812 7.790016 2.454844 5.389723 6.779433 21 C 6.445884 8.704072 3.724362 4.831495 7.628930 22 C 7.158514 9.412148 4.867716 3.508887 8.229663 23 C 7.090997 9.290990 5.075290 2.592341 8.059499 24 C 6.293149 8.437396 4.238789 3.509739 7.255667 25 C 5.477149 7.648057 2.858158 4.832670 6.575335 26 C 3.964580 4.233876 4.395560 11.256471 4.548122 27 C 4.295327 4.257516 5.159175 11.407781 4.599856 28 C 5.361566 4.785053 6.514160 12.717351 5.413772 29 C 6.062366 5.263816 7.187358 13.814383 6.108312 30 C 5.833136 5.240328 6.663798 13.698329 6.068677 31 C 4.854138 4.745708 5.331747 12.485015 5.339367 32 H 2.100447 2.150474 6.321510 9.521528 1.081604 33 H 3.231117 2.150031 6.100524 12.171420 3.146382 34 H 3.231084 4.974768 1.877824 8.086145 4.341705 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847950 8.886479 3.348828 7.721686 8.157814 37 H 6.807897 9.029033 4.065804 5.637416 8.021763 38 H 7.978734 10.218775 5.828276 3.489238 9.021083 39 H 6.566762 8.585609 4.881135 3.491242 7.400349 40 H 5.096724 7.144574 2.510968 5.648938 6.162147 41 H 4.079313 4.321760 4.904913 10.593072 4.390201 42 H 7.000120 5.970289 8.263761 14.812607 6.916898 43 H 6.638023 5.933149 7.425974 14.616238 6.853798 44 H 3.261436 3.969498 4.054149 10.892014 4.124919 45 H 2.523506 4.200100 2.743278 9.134700 3.759600 46 H 5.587951 6.846485 2.960307 9.582363 6.570374 47 H 6.615421 7.835777 3.473627 10.542386 7.682450 48 H 6.030451 6.810520 4.158381 11.272826 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160555 4.732102 4.781803 3.914735 4.692341 18 C 6.613922 4.330552 4.227248 3.662228 4.346127 19 C 10.268401 8.882167 8.852262 8.889932 9.229543 20 C 7.312350 5.297713 5.226335 4.916486 5.464770 21 C 8.287075 6.321767 6.462865 6.129969 6.764717 22 C 9.156635 7.397731 7.523693 7.324266 7.872981 23 C 9.157509 7.596262 7.556288 7.515288 7.904201 24 C 8.284979 6.770656 6.533835 6.570068 6.832346 25 C 7.320067 5.580445 5.285002 5.210184 5.524694 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688570 28 C 4.182574 4.690995 3.804189 4.784423 4.698678 29 C 4.496913 5.048154 4.346782 5.135737 5.139443 30 C 4.208229 4.366492 3.844374 4.425791 4.667765 31 C 3.559314 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522507 4.802872 5.820031 34 H 4.350573 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079446 5.685582 5.840667 4.953335 5.698098 37 H 8.528220 6.466926 6.754108 6.299299 7.053280 38 H 9.988648 8.252624 8.483749 8.258397 8.858910 39 H 8.540182 7.240217 6.881396 7.045741 7.166033 40 H 6.785538 5.114569 4.578954 4.582307 4.737117 41 H 3.852732 3.801177 2.722401 3.875239 3.838499 42 H 5.321139 6.093246 5.431090 6.189597 6.110982 43 H 4.874657 5.049287 4.694473 5.099544 5.381284 44 H 2.731126 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982834 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577051 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200838 7.933889 12.644179 9.045525 31 C 4.513502 6.829044 6.574371 11.408200 7.713343 32 H 6.750063 7.912174 7.014555 8.774508 7.084402 33 H 5.677943 7.566263 7.154219 11.183172 8.003302 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763863 8.638426 13.543821 9.826003 44 H 3.362191 5.082793 4.954847 9.800179 6.064189 45 H 2.556703 3.870135 3.483911 8.044567 4.413733 46 H 2.756316 4.798900 4.170232 8.520041 5.051936 47 H 2.703364 4.533283 4.421759 9.433928 5.597708 48 H 3.435156 5.727178 5.397663 10.191036 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969130 9.001201 8.951522 7.851815 6.651567 27 C 8.629580 9.523760 9.272715 8.061652 6.992803 28 C 10.015885 10.908195 10.631946 9.400232 8.358339 29 C 10.781468 11.774892 11.625483 10.447694 9.322471 30 C 10.267536 11.364185 11.378696 10.293607 9.075451 31 C 8.911668 10.034850 10.111946 9.078064 7.825087 32 H 7.842161 8.271950 7.995017 7.246009 6.760619 33 H 9.008455 9.964274 10.021279 9.128905 8.081787 34 H 5.033257 5.923277 5.770246 4.663022 3.473501 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289908 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955691 8.572884 7.310720 6.345546 42 H 11.860111 12.841122 12.662306 11.464762 10.363030 43 H 11.002494 12.152010 12.249440 11.209527 9.957841 44 H 7.009838 8.164825 8.485271 7.726516 6.497993 45 H 5.332675 6.430658 6.739302 6.041342 4.860192 46 H 6.416355 7.395327 7.257583 6.091043 4.863683 47 H 6.811939 7.961172 8.093212 7.110823 5.799061 48 H 7.819024 8.911514 8.890394 7.765934 6.489640 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422691 6.202819 6.990155 7.062977 33 H 3.023752 3.494101 3.862146 3.852096 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061356 4.101102 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272822 9.075221 10.448454 11.099834 10.460965 38 H 9.976799 10.542751 11.928111 12.766011 12.310994 39 H 8.078124 8.101680 9.384559 10.524632 10.513306 40 H 5.842189 6.070949 7.414472 8.425332 8.267204 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027121 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685964 4.787274 5.492697 5.259215 47 H 4.009713 4.749343 5.680520 6.003728 5.435137 48 H 2.665282 3.207410 3.967531 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969356 4.922946 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828065 8.716044 8.491591 5.176623 5.218849 37 H 9.081388 8.303369 9.184878 5.562239 6.814864 38 H 10.966960 9.020318 10.801459 6.945582 8.936778 39 H 9.376426 7.299133 9.407919 4.962582 8.061071 40 H 7.075008 6.415118 7.504590 2.705061 5.604125 41 H 3.371173 5.063763 4.074930 3.175280 4.530897 42 H 3.392059 7.749070 4.614314 6.934011 6.070669 43 H 2.137670 7.868337 3.948382 6.553170 4.571866 44 H 2.794453 5.162732 2.689581 3.640505 2.568622 45 H 4.095214 4.609907 3.795316 2.551382 3.053846 46 H 4.260978 7.304634 6.152228 2.619819 3.063715 47 H 4.434543 8.526435 6.747285 3.867971 2.518158 48 H 3.081186 7.766450 5.620253 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324946 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303759 4.963535 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734815 9.995708 7.248863 5.381746 42 H 11.086742 12.184367 13.836689 11.499560 9.446314 43 H 9.712739 11.112613 13.068042 11.481098 9.189810 44 H 5.968990 7.012520 8.966043 8.252790 6.073923 45 H 4.769156 5.426137 7.242949 6.626424 4.572954 46 H 5.815108 6.862372 8.426552 6.310632 3.969446 47 H 5.433241 7.012686 8.901422 7.516270 5.117761 48 H 6.732369 8.112310 9.908608 8.019871 5.635958 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952277 4.506312 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524191 6.456851 6.094370 4.759446 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190041 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595132184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051157898 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2282 2082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2432 95. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000296 -0.000003082 -0.000001940 2 9 -0.000000496 -0.000001505 -0.000000885 3 9 0.000002205 0.000002854 0.000001372 4 8 0.000000644 0.000000803 0.000000409 5 7 -0.000002024 0.000000699 0.000001025 6 7 -0.000002334 0.000001431 0.000001348 7 7 -0.000002796 0.000002283 0.000002078 8 7 0.000000426 -0.000000959 -0.000000674 9 7 0.000000026 0.000001754 0.000001117 10 6 -0.000002758 0.000002290 0.000002186 11 6 -0.000002462 0.000001109 0.000001262 12 6 -0.000001376 -0.000000246 0.000000119 13 6 0.000000125 -0.000000131 -0.000000097 14 6 0.000000805 -0.000001219 -0.000001048 15 6 0.000002329 -0.000001105 -0.000001255 16 6 0.000000417 -0.000001706 -0.000001116 17 6 -0.000000363 -0.000002695 -0.000001628 18 6 0.000000012 -0.000001478 -0.000001022 19 6 0.000000141 0.000001149 0.000000876 20 6 -0.000000024 -0.000000794 -0.000000552 21 6 -0.000000779 -0.000001250 -0.000000668 22 6 -0.000000881 -0.000000545 -0.000000173 23 6 0.000000038 0.000000512 0.000000297 24 6 0.000000772 0.000000994 0.000000372 25 6 0.000000698 0.000000358 0.000000028 26 6 0.000000568 0.000000273 0.000000037 27 6 0.000001183 0.000001392 0.000000681 28 6 0.000001557 0.000001778 0.000000770 29 6 0.000001177 0.000001066 0.000000438 30 6 0.000000485 -0.000000054 -0.000000110 31 6 0.000000254 -0.000000433 -0.000000371 32 1 -0.000003034 0.000003064 0.000002680 33 1 -0.000002285 0.000000808 0.000001004 34 1 0.000000555 0.000000492 0.000000128 35 1 0.000000386 -0.000001966 -0.000001358 36 1 -0.000000769 -0.000003301 -0.000002000 37 1 -0.000001366 -0.000002123 -0.000001054 38 1 -0.000001328 -0.000000956 -0.000000286 39 1 0.000001376 0.000001846 0.000000903 40 1 0.000001336 0.000000663 0.000000161 41 1 0.000001513 0.000001974 0.000000954 42 1 0.000001461 0.000001388 0.000000572 43 1 0.000000221 -0.000000643 -0.000000464 44 1 -0.000001838 -0.000001027 -0.000000212 45 1 -0.000001731 -0.000000669 -0.000000072 46 1 0.000002775 -0.000000363 -0.000000849 47 1 0.000002790 -0.000001872 -0.000001839 48 1 0.000002666 -0.000000855 -0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001388 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 0.000000033 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= 5.05D-11 DEPred=-4.67D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.09827020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 -0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 -0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 -0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94219 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 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0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-7.222637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981725 6.703365 2 9 0 -2.019125 10.795485 2.824708 3 9 0 2.458103 9.483316 0.049520 4 8 0 1.048858 8.394397 4.501523 5 7 0 1.084612 11.154929 5.098720 6 7 0 2.103598 10.869120 5.935405 7 7 0 2.711656 12.476435 4.463105 8 7 0 -0.528919 7.361619 6.475424 9 7 0 3.815435 4.270362 11.915545 10 6 0 3.051753 11.688491 5.515758 11 6 0 1.465386 12.105469 4.226602 12 6 0 -0.144989 10.402898 5.142850 13 6 0 -0.085087 9.167215 4.201970 14 6 0 -1.387789 8.320206 4.370316 15 6 0 -1.375315 7.097887 3.445202 16 6 0 -1.519083 7.872605 5.797878 17 6 0 -2.201536 7.295841 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017121 4.742025 11.213145 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089564 6.420071 10.051924 22 6 0 0.857720 5.856834 10.892158 23 6 0 2.035655 5.320764 10.350529 24 6 0 2.253402 5.355790 8.965939 25 6 0 1.296620 5.918300 8.134727 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200295 9.326765 2.029627 28 6 0 1.345769 9.805283 0.735361 29 6 0 0.387840 10.604193 0.126930 30 6 0 -0.755480 10.928777 0.851344 31 6 0 -0.898597 10.448956 2.144233 32 1 0 4.022045 11.722458 5.992464 33 1 0 0.811002 12.491638 3.458159 34 1 0 0.855568 7.946884 5.349865 35 1 0 -2.243422 8.954077 4.123290 36 1 0 -2.739603 7.103063 8.977559 37 1 0 -0.985867 6.854395 10.483507 38 1 0 0.697900 5.836660 11.965256 39 1 0 3.166205 4.940385 8.551270 40 1 0 1.456558 5.940845 7.062124 41 1 0 1.970595 8.710534 2.476547 42 1 0 0.536248 10.961485 -0.886377 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973296 11.057951 4.870498 45 1 0 -0.280339 10.077086 6.175392 46 1 0 -0.495814 6.482837 3.648751 47 1 0 -2.271332 6.491211 3.599233 48 1 0 -1.345533 7.410965 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412418 3.864390 5.493195 2.824617 0.000000 6 N 5.910260 5.165143 6.057209 3.048401 1.349096 7 N 7.602421 5.281119 5.338800 4.407881 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346032 9 N 9.345299 12.619930 13.031492 8.923526 10.065970 10 C 7.191941 5.809734 5.924101 3.986391 2.080445 11 C 6.560659 3.977836 5.030824 3.744480 1.345030 12 C 4.052739 3.006707 5.793421 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900253 2.441304 3.831318 15 C 3.744720 3.804173 5.649426 2.945058 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247552 17 C 1.715163 6.299912 9.521807 4.943129 5.870299 18 C 2.541923 6.308952 8.757194 4.029347 5.287240 19 C 8.184716 11.505391 12.141617 7.890484 9.068964 20 C 3.980243 7.582669 9.428239 4.687318 5.980282 21 C 4.700862 8.666032 10.766716 6.000076 6.952107 22 C 6.075454 9.886873 11.544496 6.878660 7.853993 23 C 6.760071 10.151443 11.118278 6.680708 7.907178 24 C 6.290422 9.249837 9.827558 5.533088 7.067635 25 C 4.973109 7.935830 8.912292 4.403704 6.056779 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574199 28 C 7.602110 4.082693 1.345856 4.032708 4.574784 29 C 7.847050 3.620508 2.355493 4.945423 5.050495 30 C 6.924631 2.347068 3.613778 4.796094 4.634359 31 C 5.592082 1.355991 4.072803 3.683832 3.627743 32 H 7.984316 6.884016 6.540509 4.705181 3.122399 33 H 6.735191 3.359734 4.835469 4.234686 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.226001 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211840 10.601492 6.004571 6.788787 37 H 4.427231 8.675080 11.297798 6.503525 7.195652 38 H 6.777358 10.748106 12.584958 7.897625 8.693839 39 H 7.115856 9.693469 9.665370 5.728333 7.407677 40 H 4.910991 7.321448 7.920152 3.569708 5.583903 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013278 43 H 7.365884 2.559652 4.513849 5.766150 5.371841 44 H 4.112577 2.312553 6.123382 3.364487 2.072794 45 H 3.470344 3.842728 6.736315 2.720303 2.045497 46 H 4.222263 4.647414 5.539221 2.601403 5.140876 47 H 3.518834 4.380671 6.627270 3.931908 5.938105 48 H 4.645730 3.477142 4.927383 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380604 0.000000 9 N 9.068410 11.139875 7.617361 0.000000 10 C 1.321541 1.358160 5.697718 9.826959 0.000000 11 C 2.203607 1.321642 5.615921 11.226373 2.086229 12 C 2.429331 3.594723 3.342534 9.958030 3.465684 13 C 3.269804 4.340611 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467393 10.020242 5.689193 15 C 5.703170 6.831416 3.157244 10.328867 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984675 7.994720 2.304951 7.760336 7.305170 18 C 5.194360 7.310563 1.376132 6.856446 6.497378 19 C 8.138203 10.270222 6.471682 1.163244 8.984142 20 C 5.559811 7.790014 2.454844 5.389724 6.779431 21 C 6.445907 8.704096 3.724365 4.831495 7.628953 22 C 7.158534 9.412168 4.867718 3.508887 8.229682 23 C 7.090994 9.290984 5.075291 2.592341 8.059493 24 C 6.293122 8.437363 4.238788 3.509740 7.255633 25 C 5.477120 7.648024 2.858155 4.832671 6.575302 26 C 3.964586 4.233875 4.395561 11.256474 4.548126 27 C 4.295337 4.257517 5.159175 11.407783 4.599864 28 C 5.361577 4.785058 6.514159 12.717354 5.413782 29 C 6.062376 5.263823 7.187358 13.814386 6.108322 30 C 5.833143 5.240333 6.663799 13.698331 6.068685 31 C 4.854143 4.745711 5.331747 12.485017 5.339372 32 H 2.100447 2.150474 6.321506 9.521518 1.081604 33 H 3.231117 2.150031 6.100522 12.171416 3.146382 34 H 3.231083 4.974760 1.877824 8.086147 4.341701 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847954 8.886487 3.348829 7.721689 8.157820 37 H 6.807939 9.029078 4.065810 5.637416 8.021807 38 H 7.978767 10.218810 5.828279 3.489238 9.021118 39 H 6.566717 8.585555 4.881132 3.491243 7.400295 40 H 5.096671 7.144517 2.510963 5.648938 6.162088 41 H 4.079324 4.321759 4.904912 10.593075 4.390209 42 H 7.000131 5.970296 8.263760 14.812609 6.916909 43 H 6.638029 5.933156 7.425975 14.616241 6.853805 44 H 3.261435 3.969501 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743278 9.134701 3.759599 46 H 5.587952 6.846478 2.960309 9.582368 6.570372 47 H 6.615421 7.835774 3.473627 10.542387 7.682449 48 H 6.030455 6.810518 4.158383 11.272831 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501839 2.481117 17 C 7.160562 4.732109 4.781805 3.914735 4.692338 18 C 6.613925 4.330557 4.227251 3.662228 4.346127 19 C 10.268396 8.882168 8.852264 8.889933 9.229546 20 C 7.312350 5.297716 5.226338 4.916487 5.464771 21 C 8.287098 6.321787 6.462878 6.129973 6.764715 22 C 9.156654 7.397747 7.523704 7.324270 7.872980 23 C 9.157506 7.596264 7.556290 7.515289 7.904204 24 C 8.284953 6.770642 6.533827 6.570067 6.832352 25 C 7.320040 5.580429 5.284993 5.210182 5.524700 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558090 2.529177 3.631826 3.688565 28 C 4.182574 4.690997 3.804189 4.784421 4.698673 29 C 4.496915 5.048156 4.346782 5.135736 5.139438 30 C 4.208231 4.366493 3.844374 4.425790 4.667762 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522501 4.802870 5.820025 34 H 4.350566 2.660070 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079455 5.685590 5.840670 4.953335 5.698095 37 H 8.528264 6.466960 6.754129 6.299306 7.053276 38 H 9.988681 8.252649 8.483765 8.258402 8.858907 39 H 8.540138 7.240192 6.881381 7.045738 7.166042 40 H 6.785488 5.114537 4.578932 4.582303 4.737128 41 H 3.852727 3.801179 2.722402 3.875236 3.838494 42 H 5.321142 6.093249 5.431090 6.189596 6.110977 43 H 4.874661 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982826 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451512 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204965 6.706514 27 C 4.869221 7.215421 6.517949 10.423900 7.311293 28 C 6.129576 8.516499 7.877232 11.756443 8.695976 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933891 12.644181 9.045527 31 C 4.513503 6.829047 6.574373 11.408202 7.713345 32 H 6.750061 7.912176 7.014554 8.774498 7.084399 33 H 5.677944 7.566272 7.154223 11.183169 8.003303 34 H 2.417685 4.136966 3.113553 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824541 2.747034 2.727877 4.584582 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766226 4.026585 2.681057 4.593855 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048371 9.604958 13.828769 10.569448 43 H 6.509403 8.763865 8.638428 13.543824 9.826005 44 H 3.362194 5.082801 4.954852 9.800180 6.064192 45 H 2.556705 3.870143 3.483916 8.044568 4.413737 46 H 2.756317 4.798898 4.170233 8.520046 5.051938 47 H 2.703362 4.533276 4.421756 9.433930 5.597706 48 H 3.435156 5.727175 5.397663 10.191040 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969141 9.001211 8.951525 7.851807 6.651558 27 C 8.629591 9.523771 9.272717 8.061643 6.992793 28 C 10.015896 10.908206 10.631948 9.400223 8.358329 29 C 10.781480 11.774903 11.625485 10.447686 9.322462 30 C 10.267548 11.364196 11.378698 10.293600 9.075442 31 C 8.911680 10.034860 10.111948 9.078057 7.825078 32 H 7.842184 8.271970 7.995009 7.245972 6.760583 33 H 9.008478 9.964293 10.021276 9.128881 8.081762 34 H 5.033269 5.923287 5.770248 4.663014 3.473491 35 H 6.797720 8.063967 8.383912 7.524649 6.151379 36 H 2.939974 4.261398 5.278705 5.289914 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177824 8.955702 8.572886 7.310711 6.345535 42 H 11.860123 12.841133 12.662308 11.464753 10.363021 43 H 11.002505 12.152021 12.249442 11.209520 9.957833 44 H 7.009857 8.164840 8.485273 7.726504 6.497979 45 H 5.332697 6.430675 6.739303 6.041327 4.860175 46 H 6.416354 7.395327 7.257588 6.091051 4.863692 47 H 6.811930 7.961165 8.093212 7.110831 5.799070 48 H 7.819024 8.911515 8.890398 7.765940 6.489646 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515599 5.422701 6.202833 6.990168 7.062986 33 H 3.023744 3.494091 3.862137 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291043 9.587809 10.018605 9.198271 37 H 8.272842 9.075241 10.448474 11.099854 10.460986 38 H 9.976815 10.542767 11.928127 12.766028 12.311011 39 H 8.078108 8.101663 9.384542 10.524615 10.513291 40 H 5.842168 6.070926 7.414451 8.425313 8.267186 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955808 4.027124 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685957 4.787267 5.492691 5.259211 47 H 4.009712 4.749339 5.680515 6.003725 5.435135 48 H 2.665281 3.207407 3.967527 4.284911 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375218 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969352 4.922938 0.000000 35 H 2.821326 7.100268 4.720831 3.481761 0.000000 36 H 7.828068 8.716047 8.491602 5.176626 5.218848 37 H 9.081409 8.303414 9.184920 5.562257 6.814872 38 H 10.966976 9.020354 10.801491 6.945596 8.936783 39 H 9.376411 7.299072 9.407878 4.962567 8.061066 40 H 7.074990 6.415056 7.504545 2.705035 5.604120 41 H 3.371173 5.063773 4.074919 3.175279 4.530895 42 H 3.392059 7.749085 4.614310 6.934010 6.070668 43 H 2.137670 7.868346 3.948383 6.553170 4.571866 44 H 2.794455 5.162732 2.689587 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551380 3.053845 46 H 4.260976 7.304633 6.152218 2.619820 3.063714 47 H 4.434543 8.526434 6.747281 3.867971 2.518159 48 H 3.081184 7.766454 5.620246 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324932 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303766 4.963535 4.307103 0.000000 40 H 4.756827 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734834 9.995724 7.248845 5.381722 42 H 11.086742 12.184387 13.836706 11.499543 9.446294 43 H 9.712741 11.112633 13.068058 11.481084 9.189793 44 H 5.968998 7.012554 8.966067 8.252767 6.073894 45 H 4.769165 5.426174 7.242975 6.626399 4.572920 46 H 5.815106 6.862368 8.426550 6.310644 3.969462 47 H 5.433233 7.012671 8.901410 7.516284 5.117780 48 H 6.732366 8.112308 9.908607 8.019879 5.635967 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506313 0.000000 45 H 4.540443 7.163628 6.065946 1.773424 0.000000 46 H 3.524184 6.456844 6.094366 4.759446 4.398747 47 H 4.917292 6.927233 6.016206 4.914889 4.843464 48 H 3.562542 5.190035 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593287725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049313538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2927 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1103 584. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000162 -0.000003122 -0.000001996 2 9 -0.000000457 -0.000001527 -0.000000880 3 9 0.000002190 0.000002869 0.000001369 4 8 0.000000630 0.000000789 0.000000316 5 7 -0.000002072 0.000000689 0.000000827 6 7 -0.000002233 0.000001448 0.000001496 7 7 -0.000002850 0.000002192 0.000002096 8 7 0.000000425 -0.000000911 -0.000000723 9 7 0.000000014 0.000001779 0.000001105 10 6 -0.000002747 0.000002334 0.000002082 11 6 -0.000002316 0.000001311 0.000001405 12 6 -0.000001508 -0.000000480 0.000000078 13 6 0.000000231 -0.000000088 -0.000000124 14 6 0.000000738 -0.000001352 -0.000000947 15 6 0.000002392 -0.000001044 -0.000001190 16 6 0.000000354 -0.000001591 -0.000001212 17 6 -0.000000483 -0.000002650 -0.000001655 18 6 -0.000000009 -0.000001492 -0.000000975 19 6 0.000000037 0.000001179 0.000000774 20 6 0.000000008 -0.000000835 -0.000000434 21 6 -0.000000758 -0.000001222 -0.000000659 22 6 -0.000000641 -0.000000631 -0.000000251 23 6 -0.000000066 0.000000571 0.000000344 24 6 0.000000763 0.000000964 0.000000502 25 6 0.000000763 0.000000274 0.000000051 26 6 0.000000507 0.000000300 0.000000096 27 6 0.000001278 0.000001415 0.000000584 28 6 0.000001539 0.000001752 0.000000868 29 6 0.000001203 0.000001077 0.000000416 30 6 0.000000545 -0.000000053 -0.000000200 31 6 0.000000151 -0.000000419 -0.000000251 32 1 -0.000003059 0.000003069 0.000002657 33 1 -0.000002302 0.000000776 0.000001028 34 1 0.000000552 0.000000447 0.000000249 35 1 0.000000364 -0.000001946 -0.000001360 36 1 -0.000000715 -0.000003332 -0.000001979 37 1 -0.000001381 -0.000002071 -0.000001061 38 1 -0.000001325 -0.000000923 -0.000000320 39 1 0.000001335 0.000001829 0.000000901 40 1 0.000001309 0.000000655 0.000000104 41 1 0.000001501 0.000001979 0.000000944 42 1 0.000001449 0.000001389 0.000000586 43 1 0.000000211 -0.000000642 -0.000000472 44 1 -0.000001852 -0.000000985 -0.000000297 45 1 -0.000001739 -0.000000648 -0.000000016 46 1 0.000002745 -0.000000368 -0.000000864 47 1 0.000002773 -0.000001895 -0.000001855 48 1 0.000002666 -0.000000859 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001387 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 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= -5.78D-11 DEPred=-7.22D-12 R= 8.00D+00 Trust test= 8.00D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.54681049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 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 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.494920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981724 6.703364 2 9 0 -2.019126 10.795479 2.824706 3 9 0 2.458112 9.483328 0.049526 4 8 0 1.048858 8.394394 4.501523 5 7 0 1.084607 11.154928 5.098721 6 7 0 2.103596 10.869118 5.935403 7 7 0 2.711645 12.476445 4.463110 8 7 0 -0.528919 7.361615 6.475422 9 7 0 3.815434 4.270360 11.915543 10 6 0 3.051747 11.688495 5.515757 11 6 0 1.465376 12.105475 4.226608 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387788 8.320201 4.370313 15 6 0 -1.375312 7.097883 3.445199 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201535 7.295842 8.059982 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017120 4.742023 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089551 6.420096 10.051925 22 6 0 0.857733 5.856859 10.892159 23 6 0 2.035654 5.320762 10.350528 24 6 0 2.253388 5.355763 8.965935 25 6 0 1.296608 5.918273 8.134723 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200299 9.326769 2.029630 28 6 0 1.345775 9.805291 0.735366 29 6 0 0.387846 10.604199 0.126933 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022040 11.722462 5.992461 33 1 0 0.810988 12.491646 3.458169 34 1 0 0.855568 7.946881 5.349865 35 1 0 -2.243422 8.954071 4.123286 36 1 0 -2.739601 7.103064 8.977559 37 1 0 -0.985843 6.854443 10.483509 38 1 0 0.697924 5.836706 11.965259 39 1 0 3.166182 4.940337 8.551264 40 1 0 1.456535 5.940799 7.062118 41 1 0 1.970600 8.710540 2.476550 42 1 0 0.536254 10.961494 -0.886373 43 1 0 -1.537081 11.549960 0.426747 44 1 0 -0.973300 11.057946 4.870497 45 1 0 -0.280343 10.077083 6.175392 46 1 0 -0.495811 6.482832 3.648751 47 1 0 -2.271328 6.491206 3.599228 48 1 0 -1.345527 7.410960 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890315 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412414 3.864390 5.493190 2.824619 0.000000 6 N 5.910257 5.165142 6.057197 3.048399 1.349096 7 N 7.602416 5.281118 5.338797 4.407887 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619928 13.031489 8.923524 10.065970 10 C 7.191938 5.809732 5.924090 3.986393 2.080445 11 C 6.560653 3.977835 5.030824 3.744488 1.345030 12 C 4.052734 3.006708 5.793418 2.422943 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900255 2.441304 3.831318 15 C 3.744723 3.804172 5.649432 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299909 9.521807 4.943127 5.870293 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505389 12.141615 7.890482 9.068964 20 C 3.980243 7.582667 9.428238 4.687316 5.980280 21 C 4.700863 8.666021 10.766706 6.000066 6.952087 22 C 6.075454 9.886864 11.544487 6.878650 7.853975 23 C 6.760070 10.151441 11.118276 6.680706 7.907178 24 C 6.290420 9.249842 9.827566 5.533095 7.067652 25 C 4.973107 7.935837 8.912301 4.403713 6.056798 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423440 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847050 3.620509 2.355493 4.945424 5.050491 30 C 6.924630 2.347068 3.613778 4.796094 4.634356 31 C 5.592080 1.355991 4.072803 3.683832 3.627741 32 H 7.984314 6.884015 6.540494 4.705182 3.122399 33 H 6.735183 3.359733 4.835478 4.234695 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226003 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211838 10.601492 6.004569 6.788781 37 H 4.427233 8.675062 11.297782 6.503508 7.195616 38 H 6.777359 10.748092 12.584943 7.897612 8.693811 39 H 7.115854 9.693480 9.665385 5.728347 7.407708 40 H 4.910987 7.321461 7.920171 3.569730 5.583941 41 H 6.562220 4.515097 2.593321 2.247236 3.692669 42 H 8.885880 4.508840 2.598926 5.990174 6.013274 43 H 7.365883 2.559652 4.513849 5.766150 5.371839 44 H 4.112572 2.312553 6.123379 3.364487 2.072793 45 H 3.470339 3.842728 6.736313 2.720304 2.045498 46 H 4.222264 4.647414 5.539229 2.601402 5.140877 47 H 3.518839 4.380668 6.627276 3.931908 5.938105 48 H 4.645733 3.477142 4.927388 3.335227 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380606 0.000000 9 N 9.068411 11.139880 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826963 0.000000 11 C 2.203607 1.321642 5.615922 11.226376 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269803 4.340613 2.936963 9.934407 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157243 10.328865 6.705205 16 C 4.703385 6.393437 1.304071 8.880263 5.960967 17 C 5.984672 7.994715 2.304952 7.760335 7.305166 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138204 10.270226 6.471681 1.163244 8.984146 20 C 5.559811 7.790015 2.454844 5.389723 6.779432 21 C 6.445886 8.704074 3.724363 4.831495 7.628932 22 C 7.158516 9.412150 4.867716 3.508887 8.229664 23 C 7.090994 9.290987 5.075290 2.592341 8.059496 24 C 6.293143 8.437389 4.238789 3.509740 7.255660 25 C 5.477144 7.648051 2.858157 4.832670 6.575329 26 C 3.964581 4.233876 4.395560 11.256471 4.548122 27 C 4.295328 4.257516 5.159175 11.407781 4.599857 28 C 5.361567 4.785054 6.514159 12.717351 5.413773 29 C 6.062367 5.263818 7.187358 13.814383 6.108313 30 C 5.833137 5.240329 6.663798 13.698329 6.068678 31 C 4.854139 4.745709 5.331746 12.485015 5.339368 32 H 2.100447 2.150474 6.321508 9.521523 1.081604 33 H 3.231117 2.150031 6.100523 12.171418 3.146382 34 H 3.231083 4.974766 1.877824 8.086145 4.341704 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847951 8.886481 3.348828 7.721686 8.157816 37 H 6.807902 9.029038 4.065805 5.637416 8.021768 38 H 7.978738 10.218779 5.828276 3.489238 9.021086 39 H 6.566754 8.585599 4.881135 3.491242 7.400339 40 H 5.096715 7.144564 2.510967 5.648938 6.162137 41 H 4.079315 4.321760 4.904912 10.593072 4.390202 42 H 7.000122 5.970290 8.263760 14.812607 6.916900 43 H 6.638024 5.933151 7.425974 14.616238 6.853799 44 H 3.261436 3.969499 4.054149 10.892014 4.124919 45 H 2.523505 4.200100 2.743278 9.134700 3.759600 46 H 5.587951 6.846484 2.960307 9.582364 6.570373 47 H 6.615421 7.835777 3.473628 10.542387 7.682449 48 H 6.030451 6.810520 4.158382 11.272828 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160556 4.732104 4.781803 3.914735 4.692340 18 C 6.613922 4.330553 4.227248 3.662228 4.346127 19 C 10.268399 8.882166 8.852262 8.889932 9.229544 20 C 7.312349 5.297713 5.226336 4.916486 5.464770 21 C 8.287077 6.321770 6.462867 6.129970 6.764717 22 C 9.156637 7.397732 7.523694 7.324267 7.872981 23 C 9.157507 7.596262 7.556288 7.515288 7.904202 24 C 8.284974 6.770653 6.533834 6.570068 6.832347 25 C 7.320062 5.580443 5.285001 5.210184 5.524696 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688569 28 C 4.182574 4.690995 3.804189 4.784423 4.698677 29 C 4.496914 5.048154 4.346782 5.135737 5.139442 30 C 4.208230 4.366492 3.844374 4.425791 4.667765 31 C 3.559314 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522507 4.802872 5.820031 34 H 4.350572 2.660071 1.921381 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079448 5.685584 5.840668 4.953335 5.698097 37 H 8.528226 6.466930 6.754111 6.299299 7.053280 38 H 9.988652 8.252627 8.483751 8.258398 8.858910 39 H 8.540175 7.240213 6.881394 7.045741 7.166035 40 H 6.785530 5.114564 4.578950 4.582307 4.737119 41 H 3.852732 3.801177 2.722401 3.875238 3.838498 42 H 5.321140 6.093246 5.431090 6.189597 6.110981 43 H 4.874658 5.049287 4.694473 5.099544 5.381284 44 H 2.731126 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982833 4.209785 2.771397 2.166148 1.092356 47 H 6.773225 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760357 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716516 10.204963 6.706513 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577050 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200838 7.933889 12.644179 9.045525 31 C 4.513502 6.829045 6.574371 11.408200 7.713343 32 H 6.750062 7.912174 7.014554 8.774504 7.084401 33 H 5.677943 7.566265 7.154220 11.183170 8.003301 34 H 2.417685 4.136964 3.113551 7.022924 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824537 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882358 4.631274 2.673416 3.409659 40 H 3.766227 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843387 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082795 4.954848 9.800178 6.064190 45 H 2.556704 3.870137 3.483912 8.044567 4.413734 46 H 2.756316 4.798899 4.170232 8.520042 5.051937 47 H 2.703364 4.533281 4.421759 9.433930 5.597708 48 H 3.435156 5.727177 5.397663 10.191037 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969131 9.001202 8.951523 7.851814 6.651566 27 C 8.629581 9.523762 9.272715 8.061651 6.992802 28 C 10.015886 10.908196 10.631946 9.400230 8.358338 29 C 10.781470 11.774893 11.625483 10.447693 9.322470 30 C 10.267537 11.364186 11.378696 10.293606 9.075450 31 C 8.911669 10.034851 10.111946 9.078063 7.825085 32 H 7.842163 8.271951 7.995013 7.246002 6.760612 33 H 9.008457 9.964275 10.021277 9.128901 8.081783 34 H 5.033259 5.923278 5.770246 4.663020 3.473500 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177815 8.955693 8.572884 7.310719 6.345544 42 H 11.860113 12.841123 12.662306 11.464760 10.363029 43 H 11.002495 12.152011 12.249440 11.209526 9.957840 44 H 7.009840 8.164827 8.485271 7.726514 6.497991 45 H 5.332678 6.430660 6.739302 6.041340 4.860190 46 H 6.416355 7.395328 7.257585 6.091045 4.863685 47 H 6.811939 7.961172 8.093212 7.110825 5.799063 48 H 7.819024 8.911514 8.890395 7.765935 6.489641 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422692 6.202821 6.990157 7.062979 33 H 3.023751 3.494100 3.862145 3.852096 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061356 4.101102 36 H 7.271917 8.291043 9.587809 10.018605 9.198270 37 H 8.272824 9.075224 10.448457 11.099836 10.460968 38 H 9.976801 10.542753 11.928113 12.766013 12.310996 39 H 8.078122 8.101678 9.384557 10.524629 10.513304 40 H 5.842186 6.070945 7.414469 8.425329 8.267201 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973919 4.903730 4.955804 4.027121 45 H 3.453104 4.465716 5.684366 6.108043 5.412634 46 H 3.330248 3.685963 4.787274 5.492697 5.259214 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665281 3.207410 3.967531 4.284915 3.887967 31 32 33 34 35 31 C 0.000000 32 H 6.375214 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969354 4.922945 0.000000 35 H 2.821326 7.100269 4.720831 3.481762 0.000000 36 H 7.828066 8.716045 8.491594 5.176624 5.218849 37 H 9.081391 8.303374 9.184883 5.562241 6.814865 38 H 10.966962 9.020321 10.801462 6.945583 8.936778 39 H 9.376424 7.299122 9.407912 4.962580 8.061070 40 H 7.075005 6.415108 7.504583 2.705057 5.604125 41 H 3.371173 5.063764 4.074929 3.175280 4.530897 42 H 3.392059 7.749072 4.614314 6.934011 6.070669 43 H 2.137670 7.868339 3.948383 6.553170 4.571866 44 H 2.794453 5.162732 2.689582 3.640505 2.568623 45 H 4.095213 4.609906 3.795316 2.551382 3.053845 46 H 4.260978 7.304634 6.152227 2.619819 3.063715 47 H 4.434543 8.526435 6.747285 3.867971 2.518158 48 H 3.081186 7.766451 5.620252 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324944 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303759 4.963535 4.307103 0.000000 40 H 4.756819 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734818 9.995710 7.248861 5.381743 42 H 11.086742 12.184370 13.836691 11.499557 9.446311 43 H 9.712740 11.112615 13.068044 11.481096 9.189808 44 H 5.968992 7.012525 8.966046 8.252787 6.073919 45 H 4.769158 5.426142 7.242952 6.626421 4.572949 46 H 5.815107 6.862371 8.426552 6.310635 3.969449 47 H 5.433240 7.012685 8.901421 7.516274 5.117765 48 H 6.732369 8.112310 9.908608 8.019872 5.635960 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506311 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524191 6.456851 6.094369 4.759446 4.398747 47 H 4.917296 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190040 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594945942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050971673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2773 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2085. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000298 -0.000003080 -0.000001947 2 9 -0.000000494 -0.000001506 -0.000000884 3 9 0.000002207 0.000002853 0.000001371 4 8 0.000000641 0.000000806 0.000000411 5 7 -0.000001987 0.000000704 0.000001028 6 7 -0.000002362 0.000001434 0.000001334 7 7 -0.000002796 0.000002296 0.000002060 8 7 0.000000424 -0.000000960 -0.000000668 9 7 0.000000087 0.000001717 0.000001172 10 6 -0.000002757 0.000002278 0.000002201 11 6 -0.000002501 0.000001099 0.000001264 12 6 -0.000001365 -0.000000224 0.000000118 13 6 0.000000114 -0.000000139 -0.000000103 14 6 0.000000815 -0.000001211 -0.000001052 15 6 0.000002323 -0.000001111 -0.000001260 16 6 0.000000408 -0.000001713 -0.000001104 17 6 -0.000000345 -0.000002696 -0.000001638 18 6 0.000000005 -0.000001477 -0.000001023 19 6 -0.000000122 0.000001306 0.000000646 20 6 -0.000000027 -0.000000786 -0.000000578 21 6 -0.000000758 -0.000001267 -0.000000604 22 6 -0.000000739 -0.000000609 -0.000000222 23 6 0.000000127 0.000000459 0.000000374 24 6 0.000000752 0.000000983 0.000000537 25 6 0.000000750 0.000000332 0.000000033 26 6 0.000000567 0.000000275 0.000000031 27 6 0.000001174 0.000001394 0.000000691 28 6 0.000001560 0.000001778 0.000000767 29 6 0.000001178 0.000001067 0.000000436 30 6 0.000000478 -0.000000052 -0.000000103 31 6 0.000000262 -0.000000442 -0.000000369 32 1 -0.000003022 0.000003065 0.000002687 33 1 -0.000002274 0.000000805 0.000001015 34 1 0.000000558 0.000000491 0.000000128 35 1 0.000000388 -0.000001966 -0.000001358 36 1 -0.000000774 -0.000003302 -0.000001994 37 1 -0.000001383 -0.000002115 -0.000001057 38 1 -0.000001345 -0.000000943 -0.000000324 39 1 0.000001342 0.000001863 0.000000891 40 1 0.000001329 0.000000665 0.000000152 41 1 0.000001513 0.000001974 0.000000953 42 1 0.000001461 0.000001388 0.000000570 43 1 0.000000220 -0.000000643 -0.000000465 44 1 -0.000001836 -0.000001035 -0.000000209 45 1 -0.000001733 -0.000000670 -0.000000077 46 1 0.000002776 -0.000000362 -0.000000848 47 1 0.000002791 -0.000001871 -0.000001839 48 1 0.000002667 -0.000000854 -0.000001144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001388 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 0.000000032 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= 5.96D-11 DEPred=-5.49D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.92834328D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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0.03181 -0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-6.554870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981723 6.703365 2 9 0 -2.019124 10.795486 2.824709 3 9 0 2.458102 9.483314 0.049519 4 8 0 1.048858 8.394397 4.501523 5 7 0 1.084613 11.154928 5.098720 6 7 0 2.103598 10.869119 5.935406 7 7 0 2.711658 12.476434 4.463105 8 7 0 -0.528919 7.361620 6.475424 9 7 0 3.815435 4.270364 11.915545 10 6 0 3.051754 11.688489 5.515758 11 6 0 1.465388 12.105468 4.226602 12 6 0 -0.144989 10.402898 5.142850 13 6 0 -0.085087 9.167215 4.201970 14 6 0 -1.387789 8.320206 4.370316 15 6 0 -1.375316 7.097888 3.445202 16 6 0 -1.519083 7.872605 5.797878 17 6 0 -2.201537 7.295839 8.059982 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017121 4.742027 11.213145 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089566 6.420069 10.051924 22 6 0 0.857719 5.856833 10.892157 23 6 0 2.035655 5.320765 10.350530 24 6 0 2.253403 5.355794 8.965940 25 6 0 1.296622 5.918303 8.134727 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200294 9.326764 2.029627 28 6 0 1.345768 9.805282 0.735361 29 6 0 0.387840 10.604193 0.126929 30 6 0 -0.755480 10.928777 0.851345 31 6 0 -0.898598 10.448956 2.144233 32 1 0 4.022046 11.722455 5.992464 33 1 0 0.811004 12.491637 3.458159 34 1 0 0.855568 7.946884 5.349864 35 1 0 -2.243422 8.954078 4.123290 36 1 0 -2.739604 7.103060 8.977558 37 1 0 -0.985870 6.854391 10.483507 38 1 0 0.697898 5.836656 11.965255 39 1 0 3.166208 4.940391 8.551270 40 1 0 1.456560 5.940850 7.062125 41 1 0 1.970594 8.710533 2.476546 42 1 0 0.536247 10.961485 -0.886378 43 1 0 -1.537083 11.549961 0.426746 44 1 0 -0.973295 11.057952 4.870498 45 1 0 -0.280339 10.077086 6.175392 46 1 0 -0.495816 6.482837 3.648751 47 1 0 -2.271333 6.491212 3.599233 48 1 0 -1.345534 7.410965 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890320 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412420 3.864391 5.493196 2.824617 0.000000 6 N 5.910261 5.165143 6.057210 3.048401 1.349096 7 N 7.602422 5.281120 5.338801 4.407880 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346032 9 N 9.345299 12.619929 13.031492 8.923526 10.065968 10 C 7.191942 5.809734 5.924102 3.986391 2.080445 11 C 6.560660 3.977836 5.030824 3.744480 1.345030 12 C 4.052740 3.006707 5.793421 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900253 2.441304 3.831318 15 C 3.744719 3.804173 5.649426 2.945058 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247552 17 C 1.715163 6.299912 9.521807 4.943129 5.870300 18 C 2.541923 6.308952 8.757194 4.029348 5.287240 19 C 8.184716 11.505390 12.141617 7.890484 9.068963 20 C 3.980243 7.582669 9.428239 4.687318 5.980281 21 C 4.700862 8.666032 10.766717 6.000077 6.952109 22 C 6.075454 9.886873 11.544497 6.878661 7.853993 23 C 6.760071 10.151443 11.118278 6.680708 7.907177 24 C 6.290422 9.249836 9.827558 5.533087 7.067632 25 C 4.973109 7.935829 8.912292 4.403703 6.056776 26 C 5.254107 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574199 28 C 7.602111 4.082693 1.345856 4.032708 4.574785 29 C 7.847050 3.620508 2.355493 4.945423 5.050496 30 C 6.924632 2.347068 3.613778 4.796094 4.634360 31 C 5.592083 1.355991 4.072803 3.683832 3.627743 32 H 7.984317 6.884017 6.540510 4.705181 3.122399 33 H 6.735193 3.359734 4.835469 4.234686 2.133798 34 H 4.082474 4.770199 5.746512 0.978423 3.226001 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211841 10.601492 6.004572 6.788788 37 H 4.427231 8.675082 11.297800 6.503527 7.195655 38 H 6.777358 10.748107 12.584959 7.897627 8.693840 39 H 7.115857 9.693468 9.665368 5.728331 7.407672 40 H 4.910991 7.321446 7.920150 3.569705 5.583898 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013279 43 H 7.365885 2.559652 4.513849 5.766150 5.371842 44 H 4.112580 2.312553 6.123382 3.364487 2.072794 45 H 3.470346 3.842727 6.736315 2.720303 2.045497 46 H 4.222262 4.647414 5.539221 2.601403 5.140876 47 H 3.518832 4.380671 6.627270 3.931908 5.938105 48 H 4.645729 3.477142 4.927383 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380603 0.000000 9 N 9.068407 11.139872 7.617361 0.000000 10 C 1.321541 1.358160 5.697717 9.826956 0.000000 11 C 2.203607 1.321642 5.615920 11.226371 2.086229 12 C 2.429331 3.594722 3.342534 9.958029 3.465684 13 C 3.269804 4.340611 2.936964 9.934408 4.233514 14 C 4.597417 5.838519 2.467393 10.020242 5.689192 15 C 5.703170 6.831416 3.157244 10.328868 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984675 7.994721 2.304951 7.760336 7.305170 18 C 5.194360 7.310563 1.376132 6.856446 6.497377 19 C 8.138201 10.270219 6.471682 1.163244 8.984139 20 C 5.559810 7.790014 2.454844 5.389724 6.779430 21 C 6.445908 8.704097 3.724366 4.831495 7.628954 22 C 7.158534 9.412169 4.867718 3.508887 8.229683 23 C 7.090992 9.290982 5.075291 2.592341 8.059491 24 C 6.293118 8.437359 4.238788 3.509740 7.255629 25 C 5.477117 7.648021 2.858155 4.832670 6.575298 26 C 3.964586 4.233876 4.395561 11.256473 4.548126 27 C 4.295337 4.257517 5.159175 11.407783 4.599865 28 C 5.361578 4.785058 6.514159 12.717354 5.413784 29 C 6.062377 5.263824 7.187358 13.814386 6.108323 30 C 5.833144 5.240334 6.663799 13.698330 6.068686 31 C 4.854144 4.745712 5.331747 12.485017 5.339373 32 H 2.100447 2.150474 6.321505 9.521514 1.081605 33 H 3.231117 2.150031 6.100522 12.171414 3.146382 34 H 3.231082 4.974759 1.877824 8.086147 4.341700 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847955 8.886488 3.348829 7.721688 8.157821 37 H 6.807942 9.029082 4.065810 5.637415 8.021811 38 H 7.978769 10.218812 5.828279 3.489238 9.021120 39 H 6.566711 8.585549 4.881132 3.491243 7.400288 40 H 5.096664 7.144511 2.510963 5.648938 6.162082 41 H 4.079325 4.321759 4.904912 10.593075 4.390209 42 H 7.000132 5.970298 8.263760 14.812609 6.916911 43 H 6.638030 5.933157 7.425975 14.616240 6.853806 44 H 3.261435 3.969501 4.054150 10.892014 4.124919 45 H 2.523503 4.200100 2.743278 9.134700 3.759598 46 H 5.587952 6.846478 2.960310 9.582369 6.570371 47 H 6.615421 7.835774 3.473628 10.542388 7.682448 48 H 6.030455 6.810518 4.158384 11.272832 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160564 4.732111 4.781806 3.914735 4.692337 18 C 6.613925 4.330557 4.227251 3.662228 4.346127 19 C 10.268395 8.882167 8.852264 8.889933 9.229547 20 C 7.312349 5.297716 5.226338 4.916487 5.464771 21 C 8.287100 6.321789 6.462879 6.129973 6.764715 22 C 9.156655 7.397748 7.523705 7.324270 7.872980 23 C 9.157505 7.596264 7.556290 7.515290 7.904205 24 C 8.284950 6.770640 6.533826 6.570067 6.832353 25 C 7.320037 5.580427 5.284992 5.210182 5.524702 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558090 2.529177 3.631826 3.688565 28 C 4.182574 4.690998 3.804189 4.784421 4.698672 29 C 4.496916 5.048156 4.346782 5.135736 5.139438 30 C 4.208232 4.366493 3.844374 4.425790 4.667762 31 C 3.559314 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522501 4.802870 5.820025 34 H 4.350565 2.660070 1.921380 2.476194 3.053749 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079457 5.685591 5.840671 4.953335 5.698094 37 H 8.528267 6.466963 6.754130 6.299306 7.053276 38 H 9.988683 8.252650 8.483766 8.258402 8.858907 39 H 8.540133 7.240189 6.881379 7.045738 7.166043 40 H 6.785483 5.114534 4.578930 4.582302 4.737130 41 H 3.852727 3.801179 2.722402 3.875236 3.838494 42 H 5.321143 6.093249 5.431090 6.189595 6.110976 43 H 4.874661 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982826 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423900 7.311293 28 C 6.129576 8.516499 7.877232 11.756443 8.695977 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933891 12.644181 9.045527 31 C 4.513503 6.829048 6.574373 11.408202 7.713345 32 H 6.750061 7.912177 7.014553 8.774495 7.084397 33 H 5.677944 7.566274 7.154223 11.183167 8.003303 34 H 2.417685 4.136966 3.113553 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824541 2.747034 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026585 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048372 9.604958 13.828769 10.569448 43 H 6.509403 8.763866 8.638428 13.543823 9.826005 44 H 3.362195 5.082803 4.954853 9.800179 6.064193 45 H 2.556705 3.870144 3.483916 8.044567 4.413737 46 H 2.756317 4.798898 4.170233 8.520047 5.051939 47 H 2.703362 4.533275 4.421756 9.433930 5.597706 48 H 3.435156 5.727175 5.397663 10.191041 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969142 9.001212 8.951524 7.851806 6.651557 27 C 8.629592 9.523772 9.272717 8.061642 6.992792 28 C 10.015897 10.908206 10.631948 9.400222 8.358328 29 C 10.781481 11.774903 11.625485 10.447685 9.322461 30 C 10.267549 11.364196 11.378697 10.293599 9.075442 31 C 8.911680 10.034861 10.111948 9.078056 7.825077 32 H 7.842185 8.271970 7.995006 7.245967 6.760578 33 H 9.008480 9.964294 10.021275 9.128879 8.081760 34 H 5.033270 5.923287 5.770248 4.663013 3.473490 35 H 6.797720 8.063967 8.383912 7.524649 6.151379 36 H 2.939973 4.261397 5.278705 5.289915 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177825 8.955703 8.572886 7.310710 6.345534 42 H 11.860124 12.841133 12.662308 11.464753 10.363020 43 H 11.002506 12.152021 12.249442 11.209519 9.957833 44 H 7.009858 8.164842 8.485272 7.726502 6.497977 45 H 5.332698 6.430676 6.739303 6.041325 4.860173 46 H 6.416354 7.395328 7.257589 6.091053 4.863694 47 H 6.811930 7.961165 8.093213 7.110833 5.799072 48 H 7.819024 8.911515 8.890398 7.765941 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515599 5.422702 6.202834 6.990169 7.062987 33 H 3.023744 3.494091 3.862137 3.852091 3.419340 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291043 9.587809 10.018605 9.198272 37 H 8.272844 9.075243 10.448476 11.099855 10.460987 38 H 9.976816 10.542768 11.928129 12.766029 12.311012 39 H 8.078107 8.101661 9.384541 10.524614 10.513290 40 H 5.842167 6.070924 7.414449 8.425311 8.267184 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955808 4.027124 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685956 4.787266 5.492690 5.259210 47 H 4.009711 4.749339 5.680515 6.003724 5.435135 48 H 2.665280 3.207407 3.967526 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375219 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969351 4.922937 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828068 8.716048 8.491604 5.176626 5.218848 37 H 9.081410 8.303417 9.184923 5.562259 6.814872 38 H 10.966977 9.020356 10.801493 6.945597 8.936783 39 H 9.376410 7.299064 9.407873 4.962566 8.061066 40 H 7.074988 6.415049 7.504540 2.705033 5.604120 41 H 3.371173 5.063774 4.074918 3.175279 4.530895 42 H 3.392059 7.749086 4.614310 6.934010 6.070668 43 H 2.137670 7.868347 3.948384 6.553170 4.571866 44 H 2.794455 5.162732 2.689587 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551380 3.053844 46 H 4.260975 7.304633 6.152218 2.619821 3.063714 47 H 4.434543 8.526434 6.747281 3.867971 2.518159 48 H 3.081184 7.766454 5.620246 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324931 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756828 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734836 9.995725 7.248844 5.381720 42 H 11.086742 12.184389 13.836707 11.499542 9.446293 43 H 9.712742 11.112635 13.068059 11.481082 9.189792 44 H 5.969000 7.012557 8.966069 8.252764 6.073892 45 H 4.769166 5.426177 7.242977 6.626396 4.572917 46 H 5.815105 6.862368 8.426550 6.310646 3.969464 47 H 5.433232 7.012670 8.901410 7.516287 5.117783 48 H 6.732365 8.112308 9.908608 8.019880 5.635969 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506313 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524184 6.456844 6.094366 4.759446 4.398747 47 H 4.917292 6.927232 6.016206 4.914889 4.843464 48 H 3.562542 5.190035 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593341068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049366902 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000150 -0.000003125 -0.000001992 2 9 -0.000000463 -0.000001525 -0.000000878 3 9 0.000002188 0.000002869 0.000001372 4 8 0.000000636 0.000000786 0.000000319 5 7 -0.000002097 0.000000684 0.000000827 6 7 -0.000002219 0.000001434 0.000001513 7 7 -0.000002859 0.000002171 0.000002112 8 7 0.000000432 -0.000000910 -0.000000737 9 7 0.000000009 0.000001782 0.000001100 10 6 -0.000002743 0.000002364 0.000002058 11 6 -0.000002284 0.000001329 0.000001396 12 6 -0.000001512 -0.000000482 0.000000076 13 6 0.000000221 -0.000000098 -0.000000120 14 6 0.000000743 -0.000001345 -0.000000945 15 6 0.000002387 -0.000001047 -0.000001192 16 6 0.000000341 -0.000001591 -0.000001217 17 6 -0.000000482 -0.000002650 -0.000001657 18 6 -0.000000021 -0.000001496 -0.000000946 19 6 0.000000119 0.000001132 0.000000847 20 6 0.000000005 -0.000000831 -0.000000445 21 6 -0.000000772 -0.000001216 -0.000000655 22 6 -0.000000710 -0.000000597 -0.000000235 23 6 -0.000000065 0.000000570 0.000000339 24 6 0.000000763 0.000000969 0.000000434 25 6 0.000000756 0.000000282 0.000000034 26 6 0.000000509 0.000000298 0.000000099 27 6 0.000001284 0.000001412 0.000000580 28 6 0.000001536 0.000001758 0.000000859 29 6 0.000001204 0.000001074 0.000000421 30 6 0.000000547 -0.000000054 -0.000000201 31 6 0.000000149 -0.000000412 -0.000000264 32 1 -0.000003067 0.000003065 0.000002657 33 1 -0.000002306 0.000000776 0.000001028 34 1 0.000000553 0.000000449 0.000000246 35 1 0.000000366 -0.000001946 -0.000001360 36 1 -0.000000714 -0.000003329 -0.000001984 37 1 -0.000001373 -0.000002074 -0.000001065 38 1 -0.000001324 -0.000000922 -0.000000308 39 1 0.000001346 0.000001822 0.000000897 40 1 0.000001308 0.000000653 0.000000108 41 1 0.000001503 0.000001978 0.000000947 42 1 0.000001449 0.000001389 0.000000589 43 1 0.000000212 -0.000000642 -0.000000470 44 1 -0.000001854 -0.000000983 -0.000000295 45 1 -0.000001739 -0.000000651 -0.000000012 46 1 0.000002748 -0.000000368 -0.000000863 47 1 0.000002775 -0.000001893 -0.000001855 48 1 0.000002667 -0.000000858 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003329 RMS 0.000001387 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 0.000000029 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= -6.78D-11 DEPred=-6.55D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.75297816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882622D-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 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 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0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-6.221066D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981723 6.703363 2 9 0 -2.019126 10.795479 2.824706 3 9 0 2.458112 9.483328 0.049526 4 8 0 1.048858 8.394394 4.501523 5 7 0 1.084607 11.154928 5.098722 6 7 0 2.103596 10.869117 5.935402 7 7 0 2.711645 12.476444 4.463110 8 7 0 -0.528919 7.361615 6.475422 9 7 0 3.815435 4.270361 11.915543 10 6 0 3.051748 11.688494 5.515757 11 6 0 1.465376 12.105475 4.226608 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387788 8.320201 4.370313 15 6 0 -1.375312 7.097883 3.445199 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201535 7.295841 8.059982 18 6 0 -0.887851 7.036259 7.763464 19 6 0 3.017120 4.742024 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089552 6.420096 10.051925 22 6 0 0.857733 5.856859 10.892159 23 6 0 2.035655 5.320763 10.350528 24 6 0 2.253389 5.355764 8.965935 25 6 0 1.296608 5.918274 8.134723 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200299 9.326769 2.029630 28 6 0 1.345775 9.805290 0.735366 29 6 0 0.387846 10.604199 0.126933 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022041 11.722461 5.992461 33 1 0 0.810989 12.491646 3.458170 34 1 0 0.855568 7.946881 5.349865 35 1 0 -2.243422 8.954071 4.123287 36 1 0 -2.739601 7.103063 8.977559 37 1 0 -0.985844 6.854441 10.483509 38 1 0 0.697923 5.836705 11.965259 39 1 0 3.166183 4.940340 8.551264 40 1 0 1.456536 5.940801 7.062118 41 1 0 1.970600 8.710539 2.476550 42 1 0 0.536254 10.961494 -0.886373 43 1 0 -1.537081 11.549960 0.426747 44 1 0 -0.973299 11.057946 4.870497 45 1 0 -0.280343 10.077083 6.175392 46 1 0 -0.495812 6.482832 3.648751 47 1 0 -2.271329 6.491206 3.599228 48 1 0 -1.345527 7.410961 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412414 3.864390 5.493190 2.824619 0.000000 6 N 5.910258 5.165142 6.057197 3.048399 1.349096 7 N 7.602417 5.281118 5.338797 4.407887 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031489 8.923524 10.065969 10 C 7.191939 5.809733 5.924090 3.986393 2.080445 11 C 6.560654 3.977836 5.030825 3.744488 1.345030 12 C 4.052735 3.006708 5.793418 2.422943 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900255 2.441304 3.831318 15 C 3.744722 3.804172 5.649432 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299909 9.521807 4.943127 5.870294 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505389 12.141615 7.890482 9.068963 20 C 3.980243 7.582667 9.428238 4.687316 5.980279 21 C 4.700863 8.666021 10.766706 6.000066 6.952087 22 C 6.075454 9.886864 11.544487 6.878651 7.853975 23 C 6.760070 10.151441 11.118276 6.680706 7.907177 24 C 6.290420 9.249842 9.827565 5.533095 7.067651 25 C 4.973107 7.935836 8.912301 4.403713 6.056797 26 C 5.254106 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847050 3.620509 2.355493 4.945423 5.050491 30 C 6.924630 2.347068 3.613778 4.796094 4.634356 31 C 5.592081 1.355991 4.072803 3.683832 3.627741 32 H 7.984314 6.884015 6.540494 4.705182 3.122399 33 H 6.735184 3.359734 4.835478 4.234695 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226003 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211838 10.601493 6.004569 6.788782 37 H 4.427233 8.675063 11.297782 6.503509 7.195617 38 H 6.777359 10.748093 12.584944 7.897612 8.693811 39 H 7.115854 9.693480 9.665384 5.728347 7.407706 40 H 4.910987 7.321460 7.920170 3.569729 5.583939 41 H 6.562220 4.515097 2.593321 2.247236 3.692668 42 H 8.885881 4.508840 2.598926 5.990174 6.013274 43 H 7.365883 2.559652 4.513849 5.766150 5.371839 44 H 4.112573 2.312553 6.123378 3.364487 2.072793 45 H 3.470340 3.842728 6.736313 2.720304 2.045498 46 H 4.222264 4.647414 5.539229 2.601402 5.140877 47 H 3.518838 4.380668 6.627276 3.931908 5.938105 48 H 4.645733 3.477142 4.927388 3.335227 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068409 11.139878 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826961 0.000000 11 C 2.203607 1.321642 5.615922 11.226375 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269802 4.340613 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157243 10.328865 6.705205 16 C 4.703385 6.393437 1.304071 8.880263 5.960967 17 C 5.984672 7.994716 2.304952 7.760335 7.305167 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138203 10.270225 6.471681 1.163244 8.984145 20 C 5.559810 7.790015 2.454844 5.389723 6.779431 21 C 6.445886 8.704074 3.724363 4.831495 7.628932 22 C 7.158516 9.412150 4.867716 3.508887 8.229664 23 C 7.090994 9.290986 5.075290 2.592341 8.059495 24 C 6.293142 8.437388 4.238789 3.509739 7.255658 25 C 5.477142 7.648049 2.858157 4.832670 6.575327 26 C 3.964581 4.233876 4.395560 11.256471 4.548122 27 C 4.295328 4.257516 5.159175 11.407781 4.599857 28 C 5.361567 4.785054 6.514159 12.717351 5.413773 29 C 6.062367 5.263818 7.187358 13.814383 6.108313 30 C 5.833137 5.240329 6.663798 13.698328 6.068679 31 C 4.854139 4.745709 5.331746 12.485015 5.339369 32 H 2.100447 2.150474 6.321508 9.521522 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231082 4.974766 1.877823 8.086145 4.341704 35 H 5.084066 6.088947 3.317827 10.925481 6.120038 36 H 6.847952 8.886482 3.348828 7.721686 8.157817 37 H 6.807903 9.029039 4.065805 5.637416 8.021769 38 H 7.978738 10.218779 5.828276 3.489238 9.021086 39 H 6.566752 8.585597 4.881135 3.491242 7.400337 40 H 5.096712 7.144562 2.510967 5.648938 6.162135 41 H 4.079314 4.321760 4.904912 10.593072 4.390202 42 H 7.000122 5.970291 8.263760 14.812607 6.916900 43 H 6.638024 5.933151 7.425974 14.616238 6.853800 44 H 3.261436 3.969498 4.054149 10.892013 4.124919 45 H 2.523506 4.200100 2.743277 9.134699 3.759600 46 H 5.587951 6.846484 2.960308 9.582365 6.570373 47 H 6.615420 7.835777 3.473628 10.542388 7.682449 48 H 6.030451 6.810520 4.158382 11.272828 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160557 4.732105 4.781804 3.914735 4.692340 18 C 6.613922 4.330553 4.227249 3.662228 4.346127 19 C 10.268398 8.882166 8.852262 8.889932 9.229544 20 C 7.312349 5.297713 5.226336 4.916486 5.464771 21 C 8.287078 6.321770 6.462867 6.129970 6.764717 22 C 9.156637 7.397733 7.523695 7.324267 7.872981 23 C 9.157507 7.596262 7.556288 7.515288 7.904202 24 C 8.284973 6.770652 6.533833 6.570068 6.832348 25 C 7.320061 5.580442 5.285000 5.210184 5.524696 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688569 28 C 4.182574 4.690995 3.804189 4.784423 4.698677 29 C 4.496914 5.048154 4.346782 5.135737 5.139442 30 C 4.208230 4.366492 3.844374 4.425791 4.667765 31 C 3.559314 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522507 4.802872 5.820031 34 H 4.350571 2.660071 1.921381 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079449 5.685585 5.840669 4.953335 5.698097 37 H 8.528227 6.466931 6.754111 6.299300 7.053280 38 H 9.988652 8.252627 8.483752 8.258398 8.858910 39 H 8.540173 7.240212 6.881393 7.045741 7.166036 40 H 6.785528 5.114563 4.578949 4.582307 4.737120 41 H 3.852732 3.801177 2.722401 3.875238 3.838498 42 H 5.321140 6.093246 5.431090 6.189597 6.110981 43 H 4.874659 5.049287 4.694473 5.099544 5.381283 44 H 2.731126 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982833 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760357 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716516 10.204962 6.706513 27 C 4.869222 7.215421 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695976 29 C 6.577051 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200839 7.933889 12.644179 9.045525 31 C 4.513502 6.829045 6.574371 11.408200 7.713343 32 H 6.750062 7.912175 7.014554 8.774503 7.084400 33 H 5.677943 7.566266 7.154220 11.183169 8.003301 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824537 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882359 4.631274 2.673416 3.409659 40 H 3.766227 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843387 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082796 4.954849 9.800178 6.064190 45 H 2.556704 3.870138 3.483912 8.044566 4.413734 46 H 2.756316 4.798899 4.170232 8.520043 5.051937 47 H 2.703364 4.533281 4.421759 9.433930 5.597709 48 H 3.435156 5.727177 5.397663 10.191037 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969131 9.001202 8.951522 7.851813 6.651565 27 C 8.629582 9.523762 9.272715 8.061650 6.992801 28 C 10.015887 10.908196 10.631946 9.400230 8.358337 29 C 10.781470 11.774893 11.625483 10.447692 9.322469 30 C 10.267538 11.364186 11.378695 10.293606 9.075449 31 C 8.911669 10.034851 10.111946 9.078062 7.825085 32 H 7.842163 8.271951 7.995012 7.245999 6.760610 33 H 9.008458 9.964275 10.021276 9.128900 8.081782 34 H 5.033259 5.923278 5.770246 4.663020 3.473499 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177815 8.955693 8.572884 7.310718 6.345544 42 H 11.860113 12.841123 12.662306 11.464760 10.363029 43 H 11.002495 12.152011 12.249440 11.209526 9.957840 44 H 7.009841 8.164827 8.485271 7.726514 6.497990 45 H 5.332679 6.430660 6.739301 6.041339 4.860189 46 H 6.416356 7.395328 7.257585 6.091045 4.863686 47 H 6.811939 7.961172 8.093213 7.110826 5.799064 48 H 7.819024 8.911514 8.890395 7.765936 6.489642 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422692 6.202821 6.990157 7.062979 33 H 3.023751 3.494100 3.862145 3.852096 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271917 8.291043 9.587809 10.018605 9.198270 37 H 8.272825 9.075225 10.448458 11.099837 10.460969 38 H 9.976801 10.542753 11.928113 12.766013 12.310997 39 H 8.078121 8.101677 9.384556 10.524629 10.513303 40 H 5.842185 6.070945 7.414468 8.425329 8.267200 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465716 5.684366 6.108043 5.412634 46 H 3.330248 3.685963 4.787274 5.492697 5.259214 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665281 3.207410 3.967531 4.284915 3.887967 31 32 33 34 35 31 C 0.000000 32 H 6.375214 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969354 4.922945 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828067 8.716045 8.491594 5.176624 5.218849 37 H 9.081391 8.303376 9.184884 5.562242 6.814865 38 H 10.966962 9.020322 10.801463 6.945584 8.936778 39 H 9.376423 7.299119 9.407911 4.962579 8.061070 40 H 7.075004 6.415105 7.504582 2.705056 5.604125 41 H 3.371173 5.063764 4.074929 3.175280 4.530897 42 H 3.392059 7.749073 4.614314 6.934011 6.070670 43 H 2.137670 7.868339 3.948383 6.553170 4.571866 44 H 2.794453 5.162732 2.689581 3.640505 2.568623 45 H 4.095213 4.609907 3.795316 2.551381 3.053845 46 H 4.260978 7.304634 6.152227 2.619820 3.063715 47 H 4.434543 8.526435 6.747285 3.867972 2.518158 48 H 3.081186 7.766451 5.620252 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324944 0.000000 38 H 4.727217 2.463014 0.000000 39 H 6.303759 4.963535 4.307103 0.000000 40 H 4.756819 4.301846 4.962572 2.478179 0.000000 41 H 8.187373 8.734819 9.995710 7.248860 5.381742 42 H 11.086742 12.184370 13.836691 11.499557 9.446310 43 H 9.712741 11.112616 13.068044 11.481095 9.189807 44 H 5.968993 7.012526 8.966047 8.252786 6.073918 45 H 4.769159 5.426142 7.242952 6.626419 4.572948 46 H 5.815106 6.862371 8.426552 6.310636 3.969450 47 H 5.433239 7.012684 8.901421 7.516275 5.117766 48 H 6.732368 8.112310 9.908608 8.019873 5.635961 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506311 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524191 6.456850 6.094369 4.759446 4.398747 47 H 4.917296 6.927236 6.016207 4.914887 4.843465 48 H 3.562545 5.190040 4.588579 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594948934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050974675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3335 927. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000310 -0.000003075 -0.000001946 2 9 -0.000000494 -0.000001506 -0.000000881 3 9 0.000002205 0.000002853 0.000001373 4 8 0.000000649 0.000000805 0.000000415 5 7 -0.000002001 0.000000725 0.000001012 6 7 -0.000002343 0.000001421 0.000001361 7 7 -0.000002822 0.000002283 0.000002064 8 7 0.000000426 -0.000000969 -0.000000643 9 7 0.000000044 0.000001742 0.000001133 10 6 -0.000002752 0.000002286 0.000002192 11 6 -0.000002484 0.000001109 0.000001247 12 6 -0.000001369 -0.000000224 0.000000114 13 6 0.000000102 -0.000000144 -0.000000100 14 6 0.000000821 -0.000001204 -0.000001057 15 6 0.000002320 -0.000001115 -0.000001263 16 6 0.000000402 -0.000001714 -0.000001104 17 6 -0.000000309 -0.000002703 -0.000001647 18 6 0.000000013 -0.000001486 -0.000001005 19 6 0.000000122 0.000001163 0.000000862 20 6 -0.000000035 -0.000000779 -0.000000587 21 6 -0.000000763 -0.000001259 -0.000000668 22 6 -0.000000889 -0.000000538 -0.000000171 23 6 0.000000038 0.000000511 0.000000292 24 6 0.000000764 0.000000994 0.000000372 25 6 0.000000689 0.000000363 0.000000038 26 6 0.000000572 0.000000270 0.000000030 27 6 0.000001177 0.000001392 0.000000688 28 6 0.000001557 0.000001782 0.000000763 29 6 0.000001184 0.000001063 0.000000438 30 6 0.000000479 -0.000000051 -0.000000106 31 6 0.000000255 -0.000000438 -0.000000371 32 1 -0.000003023 0.000003063 0.000002691 33 1 -0.000002271 0.000000802 0.000001023 34 1 0.000000558 0.000000490 0.000000126 35 1 0.000000388 -0.000001965 -0.000001359 36 1 -0.000000777 -0.000003298 -0.000001999 37 1 -0.000001371 -0.000002125 -0.000001051 38 1 -0.000001327 -0.000000956 -0.000000292 39 1 0.000001375 0.000001846 0.000000902 40 1 0.000001340 0.000000660 0.000000165 41 1 0.000001512 0.000001974 0.000000954 42 1 0.000001461 0.000001389 0.000000571 43 1 0.000000219 -0.000000642 -0.000000464 44 1 -0.000001838 -0.000001034 -0.000000205 45 1 -0.000001731 -0.000000673 -0.000000076 46 1 0.000002779 -0.000000362 -0.000000847 47 1 0.000002793 -0.000001870 -0.000001838 48 1 0.000002667 -0.000000853 -0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001388 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 0.000000033 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= 2.46D-11 DEPred=-6.22D-12 R=-3.95D+00 Trust test=-3.95D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.10552224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -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 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.154870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981723 6.703364 2 9 0 -2.019124 10.795487 2.824709 3 9 0 2.458101 9.483313 0.049518 4 8 0 1.048858 8.394396 4.501523 5 7 0 1.084614 11.154928 5.098720 6 7 0 2.103599 10.869118 5.935405 7 7 0 2.711659 12.476433 4.463105 8 7 0 -0.528919 7.361620 6.475424 9 7 0 3.815435 4.270365 11.915546 10 6 0 3.051755 11.688489 5.515757 11 6 0 1.465389 12.105467 4.226601 12 6 0 -0.144988 10.402898 5.142850 13 6 0 -0.085087 9.167215 4.201970 14 6 0 -1.387789 8.320207 4.370316 15 6 0 -1.375317 7.097889 3.445202 16 6 0 -1.519083 7.872606 5.797878 17 6 0 -2.201537 7.295838 8.059982 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017121 4.742027 11.213146 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089567 6.420067 10.051924 22 6 0 0.857718 5.856831 10.892157 23 6 0 2.035655 5.320765 10.350530 24 6 0 2.253404 5.355796 8.965940 25 6 0 1.296623 5.918305 8.134728 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200294 9.326764 2.029627 28 6 0 1.345768 9.805282 0.735360 29 6 0 0.387839 10.604192 0.126929 30 6 0 -0.755480 10.928777 0.851345 31 6 0 -0.898598 10.448957 2.144233 32 1 0 4.022047 11.722455 5.992464 33 1 0 0.811005 12.491637 3.458159 34 1 0 0.855568 7.946885 5.349864 35 1 0 -2.243422 8.954078 4.123291 36 1 0 -2.739604 7.103059 8.977557 37 1 0 -0.985872 6.854387 10.483507 38 1 0 0.697896 5.836653 11.965255 39 1 0 3.166210 4.940396 8.551271 40 1 0 1.456562 5.940854 7.062125 41 1 0 1.970594 8.710532 2.476546 42 1 0 0.536246 10.961484 -0.886378 43 1 0 -1.537083 11.549961 0.426747 44 1 0 -0.973294 11.057952 4.870498 45 1 0 -0.280338 10.077087 6.175392 46 1 0 -0.495816 6.482837 3.648751 47 1 0 -2.271334 6.491213 3.599234 48 1 0 -1.345535 7.410966 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890320 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412421 3.864390 5.493196 2.824617 0.000000 6 N 5.910262 5.165143 6.057210 3.048401 1.349096 7 N 7.602424 5.281120 5.338802 4.407880 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346031 9 N 9.345299 12.619929 13.031492 8.923526 10.065968 10 C 7.191944 5.809734 5.924103 3.986391 2.080445 11 C 6.560661 3.977836 5.030824 3.744480 1.345030 12 C 4.052741 3.006707 5.793421 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900253 2.441304 3.831318 15 C 3.744718 3.804173 5.649426 2.945058 5.024435 16 C 1.735699 4.199168 7.173285 2.923547 4.247552 17 C 1.715163 6.299913 9.521807 4.943129 5.870301 18 C 2.541923 6.308952 8.757194 4.029348 5.287240 19 C 8.184716 11.505391 12.141618 7.890484 9.068963 20 C 3.980243 7.582669 9.428239 4.687318 5.980281 21 C 4.700862 8.666033 10.766718 6.000078 6.952110 22 C 6.075454 9.886874 11.544498 6.878662 7.853995 23 C 6.760071 10.151443 11.118278 6.680708 7.907177 24 C 6.290422 9.249835 9.827557 5.533086 7.067630 25 C 4.973109 7.935829 8.912291 4.403702 6.056774 26 C 5.254107 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574200 28 C 7.602111 4.082693 1.345856 4.032708 4.574785 29 C 7.847050 3.620508 2.355493 4.945423 5.050496 30 C 6.924632 2.347068 3.613778 4.796094 4.634360 31 C 5.592083 1.355991 4.072803 3.683832 3.627743 32 H 7.984318 6.884016 6.540511 4.705181 3.122399 33 H 6.735194 3.359734 4.835469 4.234686 2.133798 34 H 4.082475 4.770199 5.746512 0.978423 3.226000 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211842 10.601492 6.004572 6.788790 37 H 4.427231 8.675083 11.297801 6.503529 7.195658 38 H 6.777358 10.748107 12.584961 7.897628 8.693843 39 H 7.115857 9.693467 9.665367 5.728330 7.407669 40 H 4.910991 7.321445 7.920149 3.569703 5.583895 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013279 43 H 7.365885 2.559652 4.513849 5.766150 5.371842 44 H 4.112581 2.312553 6.123382 3.364487 2.072794 45 H 3.470347 3.842727 6.736315 2.720303 2.045497 46 H 4.222261 4.647414 5.539220 2.601403 5.140876 47 H 3.518831 4.380671 6.627269 3.931908 5.938105 48 H 4.645729 3.477142 4.927382 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380603 0.000000 9 N 9.068407 11.139872 7.617361 0.000000 10 C 1.321541 1.358160 5.697717 9.826956 0.000000 11 C 2.203607 1.321642 5.615920 11.226371 2.086229 12 C 2.429331 3.594722 3.342534 9.958029 3.465684 13 C 3.269805 4.340611 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467393 10.020242 5.689193 15 C 5.703170 6.831415 3.157245 10.328869 6.705205 16 C 4.703385 6.393436 1.304071 8.880264 5.960966 17 C 5.984677 7.994722 2.304951 7.760336 7.305172 18 C 5.194361 7.310563 1.376132 6.856446 6.497378 19 C 8.138201 10.270219 6.471682 1.163244 8.984139 20 C 5.559811 7.790014 2.454844 5.389724 6.779430 21 C 6.445911 8.704099 3.724366 4.831495 7.628957 22 C 7.158536 9.412171 4.867719 3.508887 8.229685 23 C 7.090992 9.290982 5.075291 2.592341 8.059491 24 C 6.293116 8.437357 4.238788 3.509740 7.255627 25 C 5.477115 7.648019 2.858155 4.832671 6.575296 26 C 3.964586 4.233876 4.395561 11.256474 4.548126 27 C 4.295338 4.257518 5.159175 11.407784 4.599865 28 C 5.361579 4.785059 6.514159 12.717355 5.413784 29 C 6.062377 5.263824 7.187358 13.814386 6.108323 30 C 5.833144 5.240334 6.663799 13.698331 6.068686 31 C 4.854144 4.745712 5.331747 12.485017 5.339373 32 H 2.100447 2.150474 6.321505 9.521514 1.081605 33 H 3.231117 2.150031 6.100521 12.171414 3.146382 34 H 3.231082 4.974759 1.877824 8.086147 4.341700 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847957 8.886490 3.348829 7.721689 8.157823 37 H 6.807946 9.029085 4.065811 5.637416 8.021814 38 H 7.978772 10.218815 5.828279 3.489238 9.021123 39 H 6.566708 8.585545 4.881132 3.491243 7.400284 40 H 5.096661 7.144507 2.510962 5.648938 6.162078 41 H 4.079325 4.321759 4.904912 10.593075 4.390210 42 H 7.000132 5.970298 8.263760 14.812610 6.916911 43 H 6.638030 5.933157 7.425975 14.616240 6.853806 44 H 3.261435 3.969501 4.054150 10.892014 4.124919 45 H 2.523503 4.200100 2.743277 9.134700 3.759598 46 H 5.587952 6.846478 2.960310 9.582370 6.570371 47 H 6.615421 7.835774 3.473628 10.542389 7.682448 48 H 6.030455 6.810518 4.158384 11.272833 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160565 4.732111 4.781806 3.914735 4.692337 18 C 6.613925 4.330557 4.227251 3.662228 4.346127 19 C 10.268395 8.882167 8.852264 8.889934 9.229548 20 C 7.312350 5.297716 5.226338 4.916487 5.464771 21 C 8.287101 6.321790 6.462879 6.129974 6.764715 22 C 9.156657 7.397749 7.523705 7.324270 7.872980 23 C 9.157505 7.596264 7.556290 7.515290 7.904205 24 C 8.284948 6.770639 6.533825 6.570067 6.832354 25 C 7.320035 5.580426 5.284991 5.210182 5.524702 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558090 2.529177 3.631826 3.688565 28 C 4.182574 4.690998 3.804189 4.784421 4.698672 29 C 4.496916 5.048156 4.346782 5.135735 5.139437 30 C 4.208232 4.366493 3.844374 4.425790 4.667762 31 C 3.559314 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522501 4.802870 5.820025 34 H 4.350565 2.660070 1.921380 2.476194 3.053749 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079458 5.685592 5.840671 4.953335 5.698093 37 H 8.528270 6.466965 6.754132 6.299307 7.053276 38 H 9.988686 8.252652 8.483767 8.258403 8.858907 39 H 8.540130 7.240187 6.881378 7.045737 7.166044 40 H 6.785480 5.114531 4.578928 4.582302 4.737131 41 H 3.852728 3.801179 2.722402 3.875236 3.838493 42 H 5.321143 6.093249 5.431090 6.189595 6.110976 43 H 4.874661 5.049288 4.694473 5.099544 5.381281 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982826 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451512 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716518 10.204965 6.706514 27 C 4.869221 7.215421 6.517949 10.423900 7.311294 28 C 6.129576 8.516499 7.877232 11.756443 8.695977 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933891 12.644181 9.045527 31 C 4.513503 6.829048 6.574373 11.408202 7.713345 32 H 6.750061 7.912178 7.014554 8.774495 7.084398 33 H 5.677944 7.566275 7.154224 11.183167 8.003303 34 H 2.417685 4.136966 3.113554 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824541 2.747033 2.727877 4.584582 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026586 2.681057 4.593855 2.152746 41 H 4.889910 7.112158 6.239023 9.652587 6.843388 42 H 7.644922 10.048372 9.604958 13.828769 10.569448 43 H 6.509403 8.763866 8.638428 13.543823 9.826005 44 H 3.362195 5.082803 4.954853 9.800179 6.064193 45 H 2.556705 3.870146 3.483917 8.044567 4.413737 46 H 2.756317 4.798897 4.170233 8.520048 5.051939 47 H 2.703362 4.533274 4.421756 9.433931 5.597706 48 H 3.435156 5.727174 5.397663 10.191042 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969143 9.001213 8.951525 7.851806 6.651556 27 C 8.629593 9.523773 9.272717 8.061642 6.992791 28 C 10.015898 10.908207 10.631948 9.400222 8.358328 29 C 10.781481 11.774904 11.625486 10.447684 9.322460 30 C 10.267549 11.364197 11.378698 10.293598 9.075441 31 C 8.911681 10.034862 10.111948 9.078055 7.825077 32 H 7.842187 8.271972 7.995006 7.245964 6.760576 33 H 9.008481 9.964295 10.021275 9.128877 8.081758 34 H 5.033271 5.923288 5.770248 4.663013 3.473489 35 H 6.797720 8.063967 8.383912 7.524648 6.151379 36 H 2.939973 4.261397 5.278705 5.289915 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177826 8.955704 8.572887 7.310710 6.345533 42 H 11.860125 12.841134 12.662308 11.464752 10.363020 43 H 11.002507 12.152022 12.249442 11.209518 9.957832 44 H 7.009859 8.164842 8.485272 7.726501 6.497976 45 H 5.332700 6.430677 6.739302 6.041324 4.860171 46 H 6.416354 7.395328 7.257590 6.091054 4.863695 47 H 6.811929 7.961165 8.093214 7.110834 5.799073 48 H 7.819024 8.911515 8.890399 7.765942 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515599 5.422702 6.202834 6.990169 7.062987 33 H 3.023743 3.494091 3.862137 3.852091 3.419340 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291044 9.587809 10.018606 9.198272 37 H 8.272845 9.075244 10.448477 11.099857 10.460989 38 H 9.976817 10.542770 11.928130 12.766030 12.311013 39 H 8.078106 8.101660 9.384540 10.524613 10.513289 40 H 5.842165 6.070923 7.414448 8.425310 8.267183 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955808 4.027124 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685956 4.787266 5.492690 5.259210 47 H 4.009711 4.749338 5.680515 6.003724 5.435134 48 H 2.665280 3.207406 3.967526 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375219 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969351 4.922937 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828069 8.716050 8.491605 5.176627 5.218848 37 H 9.081412 8.303421 9.184926 5.562260 6.814872 38 H 10.966978 9.020359 10.801495 6.945598 8.936783 39 H 9.376409 7.299060 9.407871 4.962565 8.061066 40 H 7.074987 6.415045 7.504537 2.705031 5.604120 41 H 3.371173 5.063775 4.074918 3.175280 4.530895 42 H 3.392059 7.749087 4.614310 6.934010 6.070668 43 H 2.137670 7.868347 3.948383 6.553170 4.571866 44 H 2.794455 5.162732 2.689587 3.640504 2.568624 45 H 4.095214 4.609904 3.795318 2.551380 3.053844 46 H 4.260975 7.304633 6.152217 2.619821 3.063714 47 H 4.434543 8.526434 6.747281 3.867971 2.518159 48 H 3.081184 7.766454 5.620245 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324930 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756828 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734838 9.995726 7.248843 5.381718 42 H 11.086743 12.184390 13.836708 11.499541 9.446291 43 H 9.712742 11.112636 13.068060 11.481081 9.189791 44 H 5.969001 7.012559 8.966070 8.252762 6.073889 45 H 4.769168 5.426179 7.242978 6.626394 4.572914 46 H 5.815104 6.862368 8.426550 6.310647 3.969465 47 H 5.433231 7.012669 8.901409 7.516288 5.117785 48 H 6.732364 8.112308 9.908608 8.019881 5.635970 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506313 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524183 6.456843 6.094366 4.759446 4.398747 47 H 4.917291 6.927232 6.016206 4.914889 4.843464 48 H 3.562542 5.190034 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592935227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048961072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2208. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2261 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2197 1110. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000148 -0.000003126 -0.000001989 2 9 -0.000000462 -0.000001525 -0.000000880 3 9 0.000002191 0.000002869 0.000001371 4 8 0.000000637 0.000000788 0.000000320 5 7 -0.000002107 0.000000677 0.000000832 6 7 -0.000002222 0.000001438 0.000001507 7 7 -0.000002847 0.000002178 0.000002117 8 7 0.000000430 -0.000000905 -0.000000754 9 7 0.000000013 0.000001780 0.000001104 10 6 -0.000002745 0.000002364 0.000002052 11 6 -0.000002279 0.000001322 0.000001402 12 6 -0.000001510 -0.000000485 0.000000076 13 6 0.000000220 -0.000000092 -0.000000121 14 6 0.000000740 -0.000001347 -0.000000945 15 6 0.000002389 -0.000001047 -0.000001191 16 6 0.000000348 -0.000001592 -0.000001219 17 6 -0.000000496 -0.000002648 -0.000001652 18 6 -0.000000028 -0.000001490 -0.000000954 19 6 0.000000036 0.000001180 0.000000774 20 6 0.000000013 -0.000000838 -0.000000437 21 6 -0.000000756 -0.000001225 -0.000000642 22 6 -0.000000641 -0.000000630 -0.000000253 23 6 -0.000000063 0.000000570 0.000000340 24 6 0.000000762 0.000000962 0.000000511 25 6 0.000000772 0.000000271 0.000000050 26 6 0.000000506 0.000000299 0.000000100 27 6 0.000001282 0.000001412 0.000000584 28 6 0.000001536 0.000001758 0.000000859 29 6 0.000001200 0.000001076 0.000000421 30 6 0.000000547 -0.000000055 -0.000000198 31 6 0.000000153 -0.000000413 -0.000000265 32 1 -0.000003067 0.000003066 0.000002657 33 1 -0.000002310 0.000000778 0.000001025 34 1 0.000000553 0.000000448 0.000000246 35 1 0.000000365 -0.000001948 -0.000001359 36 1 -0.000000715 -0.000003330 -0.000001982 37 1 -0.000001378 -0.000002069 -0.000001062 38 1 -0.000001324 -0.000000920 -0.000000320 39 1 0.000001333 0.000001826 0.000000900 40 1 0.000001308 0.000000653 0.000000101 41 1 0.000001503 0.000001978 0.000000947 42 1 0.000001450 0.000001389 0.000000588 43 1 0.000000213 -0.000000643 -0.000000470 44 1 -0.000001853 -0.000000983 -0.000000296 45 1 -0.000001739 -0.000000652 -0.000000013 46 1 0.000002747 -0.000000368 -0.000000864 47 1 0.000002775 -0.000001894 -0.000001855 48 1 0.000002667 -0.000000858 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000001387 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 0.000000032 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= -9.09D-13 DEPred=-7.15D-12 R= 1.27D-01 Trust test= 1.27D-01 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.00206759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 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R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-7.080099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981722 6.703363 2 9 0 -2.019126 10.795479 2.824707 3 9 0 2.458111 9.483328 0.049526 4 8 0 1.048858 8.394394 4.501523 5 7 0 1.084608 11.154928 5.098722 6 7 0 2.103597 10.869117 5.935402 7 7 0 2.711646 12.476444 4.463110 8 7 0 -0.528919 7.361615 6.475422 9 7 0 3.815435 4.270362 11.915543 10 6 0 3.051748 11.688493 5.515757 11 6 0 1.465377 12.105475 4.226609 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387788 8.320201 4.370313 15 6 0 -1.375313 7.097883 3.445199 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201535 7.295840 8.059982 18 6 0 -0.887851 7.036259 7.763464 19 6 0 3.017120 4.742024 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089552 6.420096 10.051925 22 6 0 0.857733 5.856859 10.892159 23 6 0 2.035655 5.320763 10.350528 24 6 0 2.253389 5.355765 8.965935 25 6 0 1.296608 5.918275 8.134723 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200299 9.326769 2.029630 28 6 0 1.345775 9.805291 0.735366 29 6 0 0.387846 10.604199 0.126933 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022041 11.722460 5.992460 33 1 0 0.810989 12.491647 3.458170 34 1 0 0.855568 7.946881 5.349865 35 1 0 -2.243422 8.954072 4.123287 36 1 0 -2.739601 7.103062 8.977558 37 1 0 -0.985844 6.854441 10.483509 38 1 0 0.697923 5.836705 11.965259 39 1 0 3.166183 4.940341 8.551264 40 1 0 1.456536 5.940802 7.062118 41 1 0 1.970600 8.710539 2.476550 42 1 0 0.536254 10.961494 -0.886373 43 1 0 -1.537081 11.549960 0.426747 44 1 0 -0.973299 11.057946 4.870497 45 1 0 -0.280343 10.077082 6.175392 46 1 0 -0.495813 6.482832 3.648751 47 1 0 -2.271330 6.491207 3.599228 48 1 0 -1.345528 7.410961 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412415 3.864390 5.493190 2.824619 0.000000 6 N 5.910259 5.165142 6.057197 3.048399 1.349096 7 N 7.602417 5.281118 5.338797 4.407887 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031489 8.923524 10.065968 10 C 7.191940 5.809733 5.924090 3.986393 2.080445 11 C 6.560654 3.977836 5.030825 3.744488 1.345030 12 C 4.052735 3.006708 5.793418 2.422943 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900255 2.441304 3.831318 15 C 3.744722 3.804172 5.649432 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299909 9.521808 4.943127 5.870295 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505389 12.141615 7.890482 9.068963 20 C 3.980243 7.582667 9.428238 4.687316 5.980279 21 C 4.700863 8.666021 10.766707 6.000066 6.952087 22 C 6.075454 9.886864 11.544487 6.878651 7.853975 23 C 6.760070 10.151441 11.118276 6.680706 7.907176 24 C 6.290420 9.249842 9.827565 5.533095 7.067650 25 C 4.973107 7.935836 8.912301 4.403713 6.056796 26 C 5.254106 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847051 3.620509 2.355493 4.945423 5.050491 30 C 6.924631 2.347068 3.613778 4.796094 4.634356 31 C 5.592081 1.355991 4.072803 3.683832 3.627741 32 H 7.984315 6.884015 6.540494 4.705182 3.122399 33 H 6.735185 3.359734 4.835478 4.234696 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226003 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211839 10.601493 6.004569 6.788783 37 H 4.427233 8.675063 11.297782 6.503509 7.195617 38 H 6.777359 10.748093 12.584944 7.897612 8.693811 39 H 7.115854 9.693480 9.665384 5.728346 7.407706 40 H 4.910987 7.321460 7.920170 3.569729 5.583938 41 H 6.562220 4.515097 2.593321 2.247236 3.692668 42 H 8.885881 4.508840 2.598926 5.990174 6.013274 43 H 7.365883 2.559652 4.513849 5.766150 5.371839 44 H 4.112574 2.312553 6.123378 3.364487 2.072793 45 H 3.470340 3.842728 6.736313 2.720304 2.045498 46 H 4.222263 4.647414 5.539229 2.601402 5.140877 47 H 3.518838 4.380668 6.627276 3.931908 5.938105 48 H 4.645732 3.477142 4.927388 3.335227 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068409 11.139878 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826961 0.000000 11 C 2.203607 1.321642 5.615922 11.226374 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157243 10.328865 6.705205 16 C 4.703385 6.393437 1.304071 8.880263 5.960967 17 C 5.984673 7.994716 2.304952 7.760335 7.305168 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138203 10.270224 6.471681 1.163244 8.984144 20 C 5.559810 7.790014 2.454844 5.389723 6.779431 21 C 6.445886 8.704074 3.724363 4.831495 7.628932 22 C 7.158515 9.412150 4.867716 3.508887 8.229664 23 C 7.090993 9.290986 5.075290 2.592341 8.059494 24 C 6.293141 8.437387 4.238789 3.509740 7.255657 25 C 5.477142 7.648049 2.858157 4.832670 6.575327 26 C 3.964581 4.233876 4.395560 11.256471 4.548122 27 C 4.295328 4.257517 5.159175 11.407781 4.599857 28 C 5.361567 4.785054 6.514159 12.717351 5.413773 29 C 6.062367 5.263818 7.187358 13.814383 6.108313 30 C 5.833137 5.240329 6.663798 13.698328 6.068679 31 C 4.854139 4.745710 5.331746 12.485015 5.339369 32 H 2.100447 2.150474 6.321508 9.521521 1.081604 33 H 3.231117 2.150031 6.100523 12.171416 3.146382 34 H 3.231082 4.974766 1.877823 8.086145 4.341703 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847952 8.886482 3.348828 7.721686 8.157817 37 H 6.807903 9.029039 4.065805 5.637416 8.021769 38 H 7.978738 10.218779 5.828276 3.489238 9.021086 39 H 6.566750 8.585596 4.881135 3.491242 7.400335 40 H 5.096711 7.144561 2.510967 5.648938 6.162134 41 H 4.079314 4.321760 4.904912 10.593072 4.390202 42 H 7.000122 5.970291 8.263760 14.812607 6.916900 43 H 6.638024 5.933151 7.425974 14.616238 6.853800 44 H 3.261436 3.969498 4.054148 10.892013 4.124919 45 H 2.523506 4.200100 2.743277 9.134699 3.759600 46 H 5.587951 6.846484 2.960308 9.582366 6.570373 47 H 6.615420 7.835777 3.473629 10.542388 7.682449 48 H 6.030451 6.810520 4.158382 11.272828 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160557 4.732105 4.781804 3.914735 4.692340 18 C 6.613922 4.330553 4.227249 3.662228 4.346127 19 C 10.268397 8.882165 8.852262 8.889932 9.229545 20 C 7.312349 5.297713 5.226336 4.916486 5.464771 21 C 8.287077 6.321770 6.462867 6.129970 6.764718 22 C 9.156636 7.397732 7.523695 7.324267 7.872982 23 C 9.157506 7.596261 7.556288 7.515288 7.904203 24 C 8.284972 6.770652 6.533833 6.570068 6.832348 25 C 7.320061 5.580441 5.285000 5.210184 5.524697 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688569 28 C 4.182575 4.690995 3.804189 4.784423 4.698677 29 C 4.496915 5.048154 4.346782 5.135737 5.139442 30 C 4.208230 4.366492 3.844374 4.425791 4.667764 31 C 3.559314 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593404 7.550277 33 H 1.080671 2.848672 3.522507 4.802873 5.820031 34 H 4.350571 2.660070 1.921381 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079449 5.685585 5.840669 4.953335 5.698097 37 H 8.528227 6.466931 6.754111 6.299300 7.053280 38 H 9.988652 8.252627 8.483752 8.258398 8.858910 39 H 8.540172 7.240211 6.881393 7.045741 7.166036 40 H 6.785528 5.114563 4.578949 4.582307 4.737120 41 H 3.852732 3.801177 2.722401 3.875239 3.838498 42 H 5.321141 6.093246 5.431090 6.189597 6.110981 43 H 4.874659 5.049287 4.694473 5.099544 5.381283 44 H 2.731126 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982833 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032365 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760357 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716516 10.204962 6.706513 27 C 4.869222 7.215421 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695976 29 C 6.577051 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200839 7.933889 12.644179 9.045525 31 C 4.513502 6.829046 6.574371 11.408200 7.713343 32 H 6.750062 7.912175 7.014554 8.774502 7.084400 33 H 5.677943 7.566266 7.154220 11.183169 8.003301 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824537 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882359 4.631274 2.673416 3.409659 40 H 3.766227 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843387 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082797 4.954849 9.800178 6.064190 45 H 2.556704 3.870138 3.483912 8.044566 4.413734 46 H 2.756316 4.798899 4.170232 8.520044 5.051938 47 H 2.703364 4.533281 4.421759 9.433931 5.597709 48 H 3.435156 5.727177 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969131 9.001202 8.951522 7.851813 6.651565 27 C 8.629582 9.523762 9.272715 8.061650 6.992801 28 C 10.015887 10.908196 10.631946 9.400230 8.358337 29 C 10.781470 11.774893 11.625483 10.447692 9.322469 30 C 10.267538 11.364186 11.378695 10.293605 9.075449 31 C 8.911669 10.034851 10.111946 9.078062 7.825085 32 H 7.842163 8.271951 7.995012 7.245998 6.760610 33 H 9.008458 9.964275 10.021276 9.128899 8.081781 34 H 5.033259 5.923278 5.770246 4.663020 3.473499 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177815 8.955693 8.572884 7.310718 6.345544 42 H 11.860113 12.841123 12.662306 11.464760 10.363029 43 H 11.002495 12.152011 12.249440 11.209525 9.957840 44 H 7.009841 8.164827 8.485271 7.726513 6.497990 45 H 5.332679 6.430660 6.739301 6.041338 4.860189 46 H 6.416356 7.395328 7.257585 6.091046 4.863686 47 H 6.811939 7.961172 8.093214 7.110827 5.799064 48 H 7.819025 8.911515 8.890395 7.765936 6.489642 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422692 6.202821 6.990157 7.062979 33 H 3.023751 3.494101 3.862146 3.852096 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272825 9.075225 10.448458 11.099837 10.460969 38 H 9.976801 10.542753 11.928113 12.766013 12.310997 39 H 8.078121 8.101677 9.384556 10.524629 10.513303 40 H 5.842185 6.070945 7.414468 8.425329 8.267200 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465716 5.684366 6.108043 5.412634 46 H 3.330248 3.685963 4.787274 5.492697 5.259214 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665281 3.207410 3.967531 4.284915 3.887967 31 32 33 34 35 31 C 0.000000 32 H 6.375214 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969354 4.922945 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828067 8.716046 8.491595 5.176624 5.218849 37 H 9.081391 8.303376 9.184884 5.562242 6.814865 38 H 10.966962 9.020322 10.801463 6.945584 8.936778 39 H 9.376423 7.299117 9.407910 4.962579 8.061070 40 H 7.075004 6.415104 7.504581 2.705056 5.604125 41 H 3.371173 5.063764 4.074929 3.175280 4.530897 42 H 3.392059 7.749072 4.614314 6.934011 6.070670 43 H 2.137670 7.868339 3.948384 6.553170 4.571866 44 H 2.794453 5.162732 2.689581 3.640505 2.568623 45 H 4.095213 4.609907 3.795316 2.551381 3.053845 46 H 4.260978 7.304634 6.152227 2.619820 3.063715 47 H 4.434543 8.526435 6.747286 3.867972 2.518158 48 H 3.081186 7.766450 5.620253 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324944 0.000000 38 H 4.727217 2.463014 0.000000 39 H 6.303759 4.963535 4.307103 0.000000 40 H 4.756819 4.301846 4.962572 2.478179 0.000000 41 H 8.187373 8.734819 9.995710 7.248860 5.381742 42 H 11.086742 12.184370 13.836691 11.499557 9.446310 43 H 9.712741 11.112616 13.068044 11.481095 9.189807 44 H 5.968994 7.012526 8.966047 8.252785 6.073917 45 H 4.769160 5.426143 7.242952 6.626419 4.572948 46 H 5.815106 6.862372 8.426552 6.310636 3.969451 47 H 5.433239 7.012684 8.901421 7.516275 5.117767 48 H 6.732368 8.112310 9.908608 8.019874 5.635961 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506311 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524191 6.456850 6.094369 4.759446 4.398747 47 H 4.917297 6.927236 6.016207 4.914887 4.843465 48 H 3.562545 5.190040 4.588579 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594864227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050889972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2797 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3560 3411. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000314 -0.000003072 -0.000001947 2 9 -0.000000492 -0.000001506 -0.000000881 3 9 0.000002209 0.000002852 0.000001371 4 8 0.000000647 0.000000803 0.000000422 5 7 -0.000001975 0.000000728 0.000001026 6 7 -0.000002364 0.000001430 0.000001341 7 7 -0.000002809 0.000002299 0.000002049 8 7 0.000000424 -0.000000963 -0.000000657 9 7 0.000000100 0.000001708 0.000001183 10 6 -0.000002752 0.000002267 0.000002215 11 6 -0.000002523 0.000001086 0.000001248 12 6 -0.000001357 -0.000000206 0.000000115 13 6 0.000000094 -0.000000144 -0.000000103 14 6 0.000000824 -0.000001197 -0.000001060 15 6 0.000002317 -0.000001117 -0.000001266 16 6 0.000000406 -0.000001722 -0.000001097 17 6 -0.000000318 -0.000002701 -0.000001646 18 6 0.000000010 -0.000001484 -0.000001012 19 6 -0.000000153 0.000001327 0.000000620 20 6 -0.000000033 -0.000000777 -0.000000598 21 6 -0.000000754 -0.000001272 -0.000000605 22 6 -0.000000740 -0.000000608 -0.000000220 23 6 0.000000147 0.000000448 0.000000379 24 6 0.000000750 0.000000982 0.000000547 25 6 0.000000744 0.000000338 0.000000036 26 6 0.000000576 0.000000267 0.000000023 27 6 0.000001168 0.000001392 0.000000697 28 6 0.000001556 0.000001782 0.000000765 29 6 0.000001185 0.000001063 0.000000434 30 6 0.000000473 -0.000000050 -0.000000098 31 6 0.000000261 -0.000000443 -0.000000371 32 1 -0.000003018 0.000003065 0.000002691 33 1 -0.000002266 0.000000806 0.000001023 34 1 0.000000561 0.000000491 0.000000119 35 1 0.000000390 -0.000001967 -0.000001359 36 1 -0.000000780 -0.000003299 -0.000001994 37 1 -0.000001384 -0.000002118 -0.000001056 38 1 -0.000001346 -0.000000944 -0.000000327 39 1 0.000001341 0.000001866 0.000000890 40 1 0.000001332 0.000000664 0.000000155 41 1 0.000001511 0.000001975 0.000000952 42 1 0.000001462 0.000001389 0.000000569 43 1 0.000000219 -0.000000642 -0.000000464 44 1 -0.000001837 -0.000001038 -0.000000200 45 1 -0.000001731 -0.000000673 -0.000000082 46 1 0.000002780 -0.000000362 -0.000000847 47 1 0.000002794 -0.000001869 -0.000001838 48 1 0.000002667 -0.000000854 -0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001388 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 0.000000035 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= 4.41D-11 DEPred=-7.08D-12 R=-6.23D+00 Trust test=-6.23D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.31174932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09610 D14 -1.55950 -0.00000 0.00000 -0.00001 -0.00001 -1.55950 D15 2.58407 -0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53484 -0.00000 0.00000 -0.00001 -0.00001 0.53484 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66616 D19 -2.71537 -0.00000 0.00000 -0.00001 -0.00001 -2.71538 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 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0.03181 -0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-7.859321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981722 6.703364 2 9 0 -2.019124 10.795487 2.824709 3 9 0 2.458100 9.483313 0.049518 4 8 0 1.048858 8.394396 4.501523 5 7 0 1.084614 11.154928 5.098720 6 7 0 2.103600 10.869118 5.935406 7 7 0 2.711660 12.476432 4.463105 8 7 0 -0.528919 7.361620 6.475424 9 7 0 3.815436 4.270366 11.915546 10 6 0 3.051756 11.688488 5.515758 11 6 0 1.465390 12.105467 4.226601 12 6 0 -0.144988 10.402899 5.142850 13 6 0 -0.085087 9.167215 4.201970 14 6 0 -1.387789 8.320207 4.370316 15 6 0 -1.375317 7.097889 3.445202 16 6 0 -1.519083 7.872606 5.797878 17 6 0 -2.201537 7.295838 8.059982 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017121 4.742028 11.213146 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089568 6.420065 10.051924 22 6 0 0.857717 5.856829 10.892157 23 6 0 2.035655 5.320766 10.350530 24 6 0 2.253405 5.355798 8.965941 25 6 0 1.296624 5.918307 8.134728 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200294 9.326764 2.029626 28 6 0 1.345767 9.805281 0.735360 29 6 0 0.387839 10.604192 0.126929 30 6 0 -0.755480 10.928777 0.851345 31 6 0 -0.898598 10.448957 2.144233 32 1 0 4.022047 11.722453 5.992464 33 1 0 0.811006 12.491636 3.458158 34 1 0 0.855568 7.946885 5.349864 35 1 0 -2.243422 8.954079 4.123291 36 1 0 -2.739605 7.103058 8.977557 37 1 0 -0.985873 6.854384 10.483506 38 1 0 0.697894 5.836650 11.965255 39 1 0 3.166212 4.940399 8.551272 40 1 0 1.456564 5.940857 7.062126 41 1 0 1.970593 8.710532 2.476545 42 1 0 0.536246 10.961484 -0.886378 43 1 0 -1.537084 11.549961 0.426747 44 1 0 -0.973294 11.057953 4.870498 45 1 0 -0.280338 10.077087 6.175392 46 1 0 -0.495817 6.482838 3.648751 47 1 0 -2.271334 6.491213 3.599234 48 1 0 -1.345536 7.410967 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890321 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412422 3.864391 5.493196 2.824616 0.000000 6 N 5.910263 5.165143 6.057211 3.048401 1.349096 7 N 7.602424 5.281120 5.338802 4.407880 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346031 9 N 9.345299 12.619929 13.031492 8.923526 10.065967 10 C 7.191944 5.809734 5.924103 3.986391 2.080445 11 C 6.560662 3.977837 5.030824 3.744479 1.345030 12 C 4.052742 3.006707 5.793422 2.422942 1.442018 13 C 4.016829 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441304 3.831318 15 C 3.744718 3.804173 5.649425 2.945058 5.024435 16 C 1.735699 4.199168 7.173285 2.923547 4.247552 17 C 1.715163 6.299913 9.521807 4.943130 5.870301 18 C 2.541923 6.308952 8.757194 4.029348 5.287240 19 C 8.184716 11.505390 12.141617 7.890484 9.068962 20 C 3.980243 7.582669 9.428239 4.687318 5.980281 21 C 4.700862 8.666033 10.766718 6.000079 6.952111 22 C 6.075454 9.886874 11.544498 6.878662 7.853995 23 C 6.760071 10.151443 11.118278 6.680708 7.907176 24 C 6.290422 9.249835 9.827557 5.533086 7.067628 25 C 4.973110 7.935828 8.912290 4.403702 6.056772 26 C 5.254107 2.376366 3.627589 2.356926 2.961221 27 C 6.423441 3.626838 2.351045 2.646226 3.574200 28 C 7.602111 4.082693 1.345856 4.032708 4.574785 29 C 7.847051 3.620508 2.355493 4.945423 5.050496 30 C 6.924632 2.347068 3.613778 4.796094 4.634360 31 C 5.592083 1.355991 4.072803 3.683832 3.627743 32 H 7.984318 6.884017 6.540512 4.705181 3.122399 33 H 6.735195 3.359735 4.835469 4.234685 2.133798 34 H 4.082475 4.770199 5.746512 0.978423 3.226000 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211842 10.601492 6.004572 6.788790 37 H 4.427231 8.675084 11.297803 6.503530 7.195660 38 H 6.777358 10.748108 12.584962 7.897629 8.693844 39 H 7.115857 9.693466 9.665366 5.728329 7.407667 40 H 4.910991 7.321444 7.920148 3.569702 5.583892 41 H 6.562219 4.515097 2.593322 2.247236 3.692673 42 H 8.885881 4.508840 2.598926 5.990174 6.013280 43 H 7.365885 2.559652 4.513849 5.766150 5.371842 44 H 4.112582 2.312553 6.123382 3.364487 2.072794 45 H 3.470348 3.842727 6.736316 2.720303 2.045497 46 H 4.222261 4.647414 5.539220 2.601403 5.140876 47 H 3.518830 4.380671 6.627269 3.931908 5.938104 48 H 4.645728 3.477142 4.927382 3.335230 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418632 6.380602 0.000000 9 N 9.068406 11.139871 7.617361 0.000000 10 C 1.321541 1.358160 5.697716 9.826954 0.000000 11 C 2.203607 1.321642 5.615920 11.226370 2.086229 12 C 2.429331 3.594722 3.342534 9.958028 3.465684 13 C 3.269805 4.340611 2.936964 9.934408 4.233514 14 C 4.597417 5.838519 2.467393 10.020242 5.689192 15 C 5.703170 6.831415 3.157245 10.328869 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984677 7.994723 2.304951 7.760336 7.305172 18 C 5.194361 7.310563 1.376132 6.856446 6.497378 19 C 8.138200 10.270217 6.471682 1.163244 8.984138 20 C 5.559810 7.790013 2.454844 5.389724 6.779430 21 C 6.445911 8.704100 3.724366 4.831495 7.628957 22 C 7.158537 9.412171 4.867719 3.508887 8.229685 23 C 7.090991 9.290981 5.075291 2.592341 8.059489 24 C 6.293113 8.437355 4.238788 3.509740 7.255624 25 C 5.477112 7.648016 2.858155 4.832670 6.575293 26 C 3.964587 4.233876 4.395560 11.256473 4.548127 27 C 4.295338 4.257518 5.159175 11.407783 4.599866 28 C 5.361579 4.785059 6.514159 12.717354 5.413785 29 C 6.062377 5.263824 7.187358 13.814386 6.108324 30 C 5.833144 5.240335 6.663799 13.698330 6.068686 31 C 4.854144 4.745712 5.331747 12.485017 5.339373 32 H 2.100447 2.150474 6.321504 9.521512 1.081605 33 H 3.231117 2.150031 6.100521 12.171412 3.146382 34 H 3.231082 4.974758 1.877824 8.086147 4.341699 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847957 8.886491 3.348829 7.721689 8.157823 37 H 6.807948 9.029087 4.065811 5.637415 8.021816 38 H 7.978773 10.218816 5.828280 3.489238 9.021124 39 H 6.566704 8.585541 4.881132 3.491243 7.400280 40 H 5.096657 7.144503 2.510962 5.648938 6.162074 41 H 4.079326 4.321759 4.904912 10.593075 4.390210 42 H 7.000133 5.970298 8.263760 14.812610 6.916912 43 H 6.638030 5.933157 7.425975 14.616240 6.853807 44 H 3.261435 3.969501 4.054150 10.892013 4.124919 45 H 2.523503 4.200100 2.743277 9.134699 3.759598 46 H 5.587952 6.846478 2.960311 9.582371 6.570371 47 H 6.615421 7.835774 3.473628 10.542389 7.682448 48 H 6.030455 6.810518 4.158384 11.272833 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160565 4.732112 4.781807 3.914735 4.692336 18 C 6.613925 4.330558 4.227251 3.662228 4.346127 19 C 10.268393 8.882166 8.852264 8.889933 9.229548 20 C 7.312349 5.297716 5.226338 4.916487 5.464771 21 C 8.287102 6.321791 6.462880 6.129974 6.764715 22 C 9.156657 7.397750 7.523706 7.324271 7.872980 23 C 9.157504 7.596263 7.556290 7.515290 7.904206 24 C 8.284946 6.770638 6.533825 6.570067 6.832354 25 C 7.320033 5.580425 5.284990 5.210182 5.524703 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558090 2.529177 3.631826 3.688564 28 C 4.182574 4.690998 3.804189 4.784421 4.698672 29 C 4.496916 5.048156 4.346782 5.135735 5.139437 30 C 4.208232 4.366493 3.844374 4.425790 4.667762 31 C 3.559315 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522501 4.802870 5.820025 34 H 4.350564 2.660070 1.921380 2.476194 3.053749 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079459 5.685593 5.840672 4.953335 5.698093 37 H 8.528272 6.466967 6.754133 6.299307 7.053276 38 H 9.988687 8.252653 8.483768 8.258403 8.858907 39 H 8.540127 7.240185 6.881377 7.045737 7.166045 40 H 6.785477 5.114529 4.578927 4.582302 4.737132 41 H 3.852727 3.801179 2.722402 3.875236 3.838493 42 H 5.321143 6.093249 5.431090 6.189595 6.110976 43 H 4.874662 5.049288 4.694473 5.099544 5.381281 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982826 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716518 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423900 7.311294 28 C 6.129575 8.516499 7.877232 11.756443 8.695977 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200841 7.933891 12.644181 9.045527 31 C 4.513503 6.829048 6.574373 11.408202 7.713345 32 H 6.750061 7.912178 7.014554 8.774493 7.084397 33 H 5.677944 7.566275 7.154224 11.183166 8.003303 34 H 2.417686 4.136967 3.113554 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611521 2.942011 37 H 4.824541 2.747033 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175030 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026586 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652587 6.843388 42 H 7.644922 10.048372 9.604958 13.828769 10.569448 43 H 6.509403 8.763866 8.638428 13.543823 9.826005 44 H 3.362195 5.082804 4.954853 9.800178 6.064193 45 H 2.556705 3.870146 3.483917 8.044566 4.413737 46 H 2.756317 4.798897 4.170233 8.520048 5.051940 47 H 2.703362 4.533273 4.421756 9.433931 5.597706 48 H 3.435156 5.727174 5.397663 10.191042 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969144 9.001213 8.951525 7.851805 6.651556 27 C 8.629594 9.523773 9.272717 8.061641 6.992791 28 C 10.015899 10.908208 10.631948 9.400221 8.358327 29 C 10.781482 11.774905 11.625486 10.447684 9.322460 30 C 10.267550 11.364197 11.378698 10.293598 9.075441 31 C 8.911682 10.034862 10.111948 9.078055 7.825076 32 H 7.842188 8.271972 7.995005 7.245961 6.760573 33 H 9.008482 9.964296 10.021274 9.128875 8.081757 34 H 5.033271 5.923288 5.770248 4.663012 3.473489 35 H 6.797720 8.063967 8.383912 7.524648 6.151379 36 H 2.939973 4.261397 5.278705 5.289915 4.290121 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177827 8.955704 8.572887 7.310709 6.345533 42 H 11.860125 12.841135 12.662308 11.464752 10.363019 43 H 11.002507 12.152022 12.249442 11.209518 9.957832 44 H 7.009860 8.164843 8.485272 7.726500 6.497975 45 H 5.332701 6.430678 6.739302 6.041323 4.860170 46 H 6.416354 7.395328 7.257590 6.091055 4.863695 47 H 6.811929 7.961164 8.093214 7.110835 5.799074 48 H 7.819024 8.911515 8.890399 7.765942 6.489648 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515600 5.422703 6.202835 6.990170 7.062988 33 H 3.023743 3.494091 3.862137 3.852091 3.419340 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271920 8.291044 9.587809 10.018606 9.198272 37 H 8.272846 9.075245 10.448478 11.099858 10.460990 38 H 9.976818 10.542770 11.928131 12.766031 12.311013 39 H 8.078105 8.101659 9.384539 10.524612 10.513288 40 H 5.842164 6.070922 7.414447 8.425309 8.267182 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955808 4.027124 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685956 4.787265 5.492690 5.259210 47 H 4.009711 4.749338 5.680514 6.003724 5.435134 48 H 2.665280 3.207406 3.967526 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375219 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969351 4.922937 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828069 8.716050 8.491606 5.176627 5.218848 37 H 9.081413 8.303423 9.184928 5.562261 6.814873 38 H 10.966979 9.020360 10.801496 6.945599 8.936783 39 H 9.376408 7.299055 9.407868 4.962564 8.061065 40 H 7.074986 6.415041 7.504535 2.705029 5.604119 41 H 3.371173 5.063775 4.074918 3.175280 4.530895 42 H 3.392059 7.749088 4.614310 6.934010 6.070668 43 H 2.137670 7.868348 3.948384 6.553170 4.571866 44 H 2.794455 5.162732 2.689587 3.640504 2.568624 45 H 4.095214 4.609904 3.795318 2.551380 3.053844 46 H 4.260975 7.304633 6.152217 2.619821 3.063714 47 H 4.434543 8.526434 6.747281 3.867972 2.518159 48 H 3.081184 7.766454 5.620245 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324929 0.000000 38 H 4.727211 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756829 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734839 9.995727 7.248842 5.381717 42 H 11.086743 12.184391 13.836709 11.499540 9.446290 43 H 9.712742 11.112637 13.068061 11.481080 9.189790 44 H 5.969002 7.012561 8.966072 8.252761 6.073888 45 H 4.769169 5.426181 7.242979 6.626392 4.572912 46 H 5.815104 6.862368 8.426550 6.310648 3.969466 47 H 5.433230 7.012668 8.901409 7.516290 5.117786 48 H 6.732364 8.112308 9.908608 8.019882 5.635970 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506313 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524183 6.456843 6.094365 4.759446 4.398747 47 H 4.917291 6.927232 6.016206 4.914889 4.843464 48 H 3.562542 5.190034 4.588576 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593059109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049084968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 112. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2991 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000137 -0.000003128 -0.000001990 2 9 -0.000000462 -0.000001525 -0.000000880 3 9 0.000002190 0.000002870 0.000001372 4 8 0.000000640 0.000000789 0.000000318 5 7 -0.000002121 0.000000683 0.000000821 6 7 -0.000002206 0.000001430 0.000001523 7 7 -0.000002858 0.000002166 0.000002120 8 7 0.000000434 -0.000000905 -0.000000757 9 7 0.000000005 0.000001785 0.000001096 10 6 -0.000002745 0.000002377 0.000002042 11 6 -0.000002257 0.000001337 0.000001401 12 6 -0.000001519 -0.000000499 0.000000073 13 6 0.000000219 -0.000000095 -0.000000120 14 6 0.000000740 -0.000001349 -0.000000939 15 6 0.000002388 -0.000001046 -0.000001189 16 6 0.000000336 -0.000001587 -0.000001226 17 6 -0.000000494 -0.000002648 -0.000001657 18 6 -0.000000033 -0.000001495 -0.000000933 19 6 0.000000129 0.000001124 0.000000856 20 6 0.000000007 -0.000000833 -0.000000442 21 6 -0.000000773 -0.000001216 -0.000000647 22 6 -0.000000707 -0.000000597 -0.000000236 23 6 -0.000000072 0.000000574 0.000000337 24 6 0.000000764 0.000000967 0.000000434 25 6 0.000000764 0.000000277 0.000000032 26 6 0.000000506 0.000000299 0.000000103 27 6 0.000001290 0.000001412 0.000000577 28 6 0.000001532 0.000001760 0.000000859 29 6 0.000001203 0.000001074 0.000000422 30 6 0.000000551 -0.000000055 -0.000000203 31 6 0.000000144 -0.000000406 -0.000000265 32 1 -0.000003071 0.000003065 0.000002655 33 1 -0.000002309 0.000000776 0.000001028 34 1 0.000000553 0.000000448 0.000000249 35 1 0.000000365 -0.000001946 -0.000001359 36 1 -0.000000710 -0.000003330 -0.000001985 37 1 -0.000001372 -0.000002071 -0.000001065 38 1 -0.000001323 -0.000000920 -0.000000308 39 1 0.000001344 0.000001819 0.000000896 40 1 0.000001306 0.000000652 0.000000104 41 1 0.000001504 0.000001977 0.000000948 42 1 0.000001449 0.000001389 0.000000590 43 1 0.000000213 -0.000000643 -0.000000470 44 1 -0.000001855 -0.000000981 -0.000000297 45 1 -0.000001739 -0.000000653 -0.000000008 46 1 0.000002748 -0.000000369 -0.000000864 47 1 0.000002775 -0.000001894 -0.000001856 48 1 0.000002667 -0.000000858 -0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000001387 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 0.000000034 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= -4.09D-11 DEPred=-7.86D-12 R= 5.21D+00 Trust test= 5.21D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.27713142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.015794D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981722 6.703363 2 9 0 -2.019126 10.795479 2.824707 3 9 0 2.458112 9.483328 0.049526 4 8 0 1.048858 8.394394 4.501523 5 7 0 1.084608 11.154928 5.098721 6 7 0 2.103597 10.869117 5.935402 7 7 0 2.711646 12.476444 4.463111 8 7 0 -0.528919 7.361615 6.475422 9 7 0 3.815435 4.270362 11.915543 10 6 0 3.051748 11.688493 5.515757 11 6 0 1.465376 12.105475 4.226609 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387788 8.320201 4.370313 15 6 0 -1.375313 7.097883 3.445199 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201536 7.295840 8.059982 18 6 0 -0.887851 7.036259 7.763464 19 6 0 3.017120 4.742025 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089552 6.420096 10.051925 22 6 0 0.857733 5.856859 10.892159 23 6 0 2.035655 5.320763 10.350528 24 6 0 2.253389 5.355765 8.965935 25 6 0 1.296608 5.918275 8.134723 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200299 9.326769 2.029630 28 6 0 1.345775 9.805291 0.735366 29 6 0 0.387846 10.604199 0.126933 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022041 11.722460 5.992460 33 1 0 0.810989 12.491647 3.458170 34 1 0 0.855568 7.946881 5.349865 35 1 0 -2.243422 8.954072 4.123287 36 1 0 -2.739601 7.103061 8.977558 37 1 0 -0.985844 6.854441 10.483509 38 1 0 0.697923 5.836705 11.965259 39 1 0 3.166183 4.940340 8.551264 40 1 0 1.456536 5.940801 7.062118 41 1 0 1.970600 8.710539 2.476550 42 1 0 0.536254 10.961494 -0.886372 43 1 0 -1.537081 11.549960 0.426747 44 1 0 -0.973299 11.057946 4.870497 45 1 0 -0.280343 10.077082 6.175392 46 1 0 -0.495813 6.482832 3.648751 47 1 0 -2.271330 6.491207 3.599228 48 1 0 -1.345528 7.410961 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412415 3.864390 5.493190 2.824619 0.000000 6 N 5.910259 5.165142 6.057196 3.048399 1.349096 7 N 7.602418 5.281118 5.338797 4.407888 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031489 8.923524 10.065968 10 C 7.191940 5.809733 5.924089 3.986393 2.080445 11 C 6.560654 3.977836 5.030825 3.744488 1.345030 12 C 4.052735 3.006708 5.793418 2.422943 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744722 3.804172 5.649432 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299909 9.521808 4.943127 5.870295 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505388 12.141615 7.890482 9.068963 20 C 3.980243 7.582667 9.428238 4.687316 5.980279 21 C 4.700863 8.666021 10.766706 6.000066 6.952087 22 C 6.075454 9.886864 11.544487 6.878651 7.853975 23 C 6.760070 10.151441 11.118276 6.680706 7.907176 24 C 6.290420 9.249842 9.827566 5.533095 7.067651 25 C 4.973107 7.935836 8.912301 4.403713 6.056797 26 C 5.254106 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847051 3.620509 2.355493 4.945423 5.050491 30 C 6.924631 2.347068 3.613778 4.796094 4.634356 31 C 5.592081 1.355991 4.072803 3.683832 3.627741 32 H 7.984315 6.884015 6.540493 4.705182 3.122399 33 H 6.735185 3.359734 4.835479 4.234696 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226003 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211839 10.601493 6.004569 6.788783 37 H 4.427233 8.675063 11.297782 6.503509 7.195616 38 H 6.777359 10.748092 12.584944 7.897612 8.693811 39 H 7.115854 9.693480 9.665384 5.728346 7.407706 40 H 4.910987 7.321460 7.920170 3.569729 5.583939 41 H 6.562220 4.515097 2.593321 2.247236 3.692668 42 H 8.885881 4.508840 2.598926 5.990174 6.013273 43 H 7.365883 2.559652 4.513849 5.766150 5.371839 44 H 4.112574 2.312553 6.123378 3.364487 2.072793 45 H 3.470341 3.842728 6.736313 2.720304 2.045498 46 H 4.222263 4.647414 5.539230 2.601402 5.140877 47 H 3.518838 4.380668 6.627276 3.931908 5.938105 48 H 4.645732 3.477142 4.927388 3.335227 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068409 11.139878 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826960 0.000000 11 C 2.203607 1.321642 5.615922 11.226374 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157243 10.328865 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984673 7.994717 2.304952 7.760335 7.305168 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138202 10.270224 6.471681 1.163244 8.984144 20 C 5.559810 7.790014 2.454844 5.389723 6.779431 21 C 6.445886 8.704074 3.724363 4.831495 7.628932 22 C 7.158515 9.412149 4.867716 3.508887 8.229663 23 C 7.090993 9.290986 5.075290 2.592341 8.059494 24 C 6.293141 8.437387 4.238789 3.509739 7.255657 25 C 5.477142 7.648049 2.858157 4.832670 6.575327 26 C 3.964581 4.233876 4.395560 11.256471 4.548122 27 C 4.295327 4.257517 5.159175 11.407781 4.599857 28 C 5.361567 4.785054 6.514159 12.717351 5.413773 29 C 6.062367 5.263818 7.187358 13.814383 6.108313 30 C 5.833137 5.240329 6.663798 13.698328 6.068678 31 C 4.854139 4.745709 5.331746 12.485015 5.339368 32 H 2.100447 2.150474 6.321508 9.521521 1.081604 33 H 3.231117 2.150031 6.100523 12.171416 3.146382 34 H 3.231082 4.974766 1.877823 8.086144 4.341703 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847953 8.886483 3.348828 7.721686 8.157818 37 H 6.807903 9.029039 4.065805 5.637416 8.021769 38 H 7.978738 10.218779 5.828276 3.489238 9.021086 39 H 6.566751 8.585596 4.881135 3.491242 7.400336 40 H 5.096712 7.144562 2.510967 5.648938 6.162134 41 H 4.079314 4.321760 4.904912 10.593072 4.390201 42 H 7.000122 5.970291 8.263760 14.812606 6.916899 43 H 6.638024 5.933151 7.425974 14.616238 6.853799 44 H 3.261436 3.969498 4.054148 10.892013 4.124919 45 H 2.523506 4.200100 2.743277 9.134699 3.759600 46 H 5.587951 6.846485 2.960308 9.582366 6.570373 47 H 6.615420 7.835777 3.473629 10.542388 7.682449 48 H 6.030451 6.810520 4.158382 11.272828 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160558 4.732105 4.781804 3.914735 4.692339 18 C 6.613922 4.330553 4.227249 3.662228 4.346127 19 C 10.268397 8.882165 8.852262 8.889932 9.229545 20 C 7.312349 5.297712 5.226336 4.916486 5.464771 21 C 8.287077 6.321770 6.462867 6.129970 6.764718 22 C 9.156636 7.397732 7.523695 7.324267 7.872982 23 C 9.157506 7.596261 7.556288 7.515288 7.904203 24 C 8.284973 6.770652 6.533833 6.570068 6.832348 25 C 7.320061 5.580441 5.285000 5.210184 5.524697 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688569 28 C 4.182575 4.690995 3.804189 4.784423 4.698678 29 C 4.496915 5.048154 4.346782 5.135737 5.139442 30 C 4.208230 4.366492 3.844374 4.425791 4.667765 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522507 4.802873 5.820032 34 H 4.350572 2.660070 1.921381 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079449 5.685586 5.840669 4.953335 5.698097 37 H 8.528226 6.466931 6.754111 6.299299 7.053280 38 H 9.988652 8.252627 8.483752 8.258398 8.858910 39 H 8.540172 7.240211 6.881393 7.045741 7.166036 40 H 6.785528 5.114563 4.578949 4.582307 4.737120 41 H 3.852732 3.801177 2.722401 3.875239 3.838498 42 H 5.321141 6.093246 5.431090 6.189597 6.110981 43 H 4.874659 5.049287 4.694473 5.099544 5.381283 44 H 2.731125 1.090579 2.193337 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982833 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760357 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716516 10.204962 6.706513 27 C 4.869222 7.215421 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695976 29 C 6.577051 8.976825 8.524916 12.813361 9.496713 30 C 5.864424 8.200839 7.933889 12.644179 9.045525 31 C 4.513502 6.829046 6.574371 11.408200 7.713343 32 H 6.750062 7.912176 7.014554 8.774502 7.084400 33 H 5.677943 7.566266 7.154220 11.183169 8.003301 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824537 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882358 4.631274 2.673416 3.409659 40 H 3.766227 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843387 42 H 7.644923 10.048371 9.604957 13.828766 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082797 4.954849 9.800177 6.064190 45 H 2.556704 3.870138 3.483912 8.044566 4.413733 46 H 2.756316 4.798899 4.170232 8.520044 5.051938 47 H 2.703364 4.533280 4.421759 9.433931 5.597709 48 H 3.435156 5.727177 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969131 9.001202 8.951522 7.851813 6.651565 27 C 8.629582 9.523762 9.272715 8.061650 6.992801 28 C 10.015887 10.908196 10.631946 9.400230 8.358337 29 C 10.781470 11.774893 11.625483 10.447692 9.322469 30 C 10.267538 11.364186 11.378695 10.293605 9.075449 31 C 8.911669 10.034851 10.111946 9.078062 7.825085 32 H 7.842163 8.271951 7.995012 7.245999 6.760610 33 H 9.008457 9.964275 10.021276 9.128900 8.081782 34 H 5.033259 5.923278 5.770246 4.663020 3.473499 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177815 8.955693 8.572884 7.310718 6.345544 42 H 11.860113 12.841123 12.662306 11.464760 10.363029 43 H 11.002495 12.152011 12.249440 11.209525 9.957840 44 H 7.009841 8.164827 8.485270 7.726513 6.497990 45 H 5.332678 6.430660 6.739301 6.041338 4.860189 46 H 6.416356 7.395329 7.257586 6.091046 4.863686 47 H 6.811939 7.961173 8.093214 7.110827 5.799065 48 H 7.819025 8.911515 8.890395 7.765936 6.489642 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422692 6.202820 6.990156 7.062978 33 H 3.023752 3.494101 3.862146 3.852097 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272825 9.075225 10.448458 11.099837 10.460968 38 H 9.976801 10.542753 11.928113 12.766013 12.310996 39 H 8.078121 8.101677 9.384556 10.524629 10.513303 40 H 5.842185 6.070945 7.414468 8.425329 8.267200 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465716 5.684366 6.108043 5.412634 46 H 3.330249 3.685963 4.787274 5.492697 5.259214 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665281 3.207410 3.967531 4.284915 3.887967 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969354 4.922945 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828067 8.716047 8.491595 5.176624 5.218849 37 H 9.081391 8.303376 9.184883 5.562242 6.814865 38 H 10.966962 9.020321 10.801462 6.945584 8.936778 39 H 9.376423 7.299118 9.407910 4.962579 8.061070 40 H 7.075004 6.415104 7.504582 2.705056 5.604125 41 H 3.371173 5.063763 4.074929 3.175280 4.530897 42 H 3.392059 7.749072 4.614315 6.934011 6.070670 43 H 2.137670 7.868339 3.948384 6.553170 4.571866 44 H 2.794453 5.162732 2.689581 3.640505 2.568623 45 H 4.095213 4.609907 3.795316 2.551381 3.053845 46 H 4.260978 7.304634 6.152228 2.619820 3.063715 47 H 4.434543 8.526435 6.747286 3.867972 2.518158 48 H 3.081186 7.766450 5.620253 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324944 0.000000 38 H 4.727217 2.463014 0.000000 39 H 6.303759 4.963535 4.307103 0.000000 40 H 4.756819 4.301845 4.962572 2.478179 0.000000 41 H 8.187374 8.734819 9.995710 7.248860 5.381742 42 H 11.086743 12.184370 13.836691 11.499557 9.446310 43 H 9.712741 11.112616 13.068044 11.481095 9.189807 44 H 5.968994 7.012526 8.966046 8.252785 6.073917 45 H 4.769160 5.426142 7.242952 6.626419 4.572948 46 H 5.815106 6.862372 8.426552 6.310636 3.969451 47 H 5.433239 7.012684 8.901421 7.516276 5.117767 48 H 6.732368 8.112310 9.908608 8.019874 5.635961 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506311 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524191 6.456851 6.094369 4.759446 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190040 4.588579 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594910986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050936734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2991 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3176 2674. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000327 -0.000003069 -0.000001944 2 9 -0.000000494 -0.000001505 -0.000000879 3 9 0.000002208 0.000002852 0.000001373 4 8 0.000000653 0.000000803 0.000000424 5 7 -0.000001992 0.000000738 0.000001019 6 7 -0.000002348 0.000001422 0.000001359 7 7 -0.000002825 0.000002289 0.000002056 8 7 0.000000425 -0.000000973 -0.000000631 9 7 0.000000048 0.000001738 0.000001137 10 6 -0.000002751 0.000002275 0.000002205 11 6 -0.000002504 0.000001093 0.000001235 12 6 -0.000001360 -0.000000205 0.000000114 13 6 0.000000089 -0.000000147 -0.000000099 14 6 0.000000828 -0.000001192 -0.000001066 15 6 0.000002314 -0.000001119 -0.000001269 16 6 0.000000405 -0.000001724 -0.000001095 17 6 -0.000000288 -0.000002708 -0.000001650 18 6 0.000000019 -0.000001489 -0.000001004 19 6 0.000000128 0.000001162 0.000000867 20 6 -0.000000040 -0.000000774 -0.000000600 21 6 -0.000000763 -0.000001261 -0.000000676 22 6 -0.000000909 -0.000000530 -0.000000164 23 6 0.000000045 0.000000507 0.000000288 24 6 0.000000763 0.000000996 0.000000359 25 6 0.000000679 0.000000371 0.000000039 26 6 0.000000578 0.000000264 0.000000023 27 6 0.000001170 0.000001390 0.000000695 28 6 0.000001555 0.000001785 0.000000759 29 6 0.000001187 0.000001061 0.000000437 30 6 0.000000474 -0.000000050 -0.000000099 31 6 0.000000257 -0.000000440 -0.000000376 32 1 -0.000003019 0.000003062 0.000002694 33 1 -0.000002267 0.000000805 0.000001025 34 1 0.000000559 0.000000491 0.000000116 35 1 0.000000389 -0.000001966 -0.000001359 36 1 -0.000000782 -0.000003296 -0.000002000 37 1 -0.000001369 -0.000002129 -0.000001050 38 1 -0.000001327 -0.000000958 -0.000000290 39 1 0.000001379 0.000001847 0.000000902 40 1 0.000001343 0.000000659 0.000000171 41 1 0.000001511 0.000001975 0.000000954 42 1 0.000001461 0.000001389 0.000000570 43 1 0.000000219 -0.000000642 -0.000000463 44 1 -0.000001838 -0.000001037 -0.000000197 45 1 -0.000001730 -0.000000675 -0.000000081 46 1 0.000002782 -0.000000362 -0.000000846 47 1 0.000002794 -0.000001868 -0.000001837 48 1 0.000002667 -0.000000853 -0.000001144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001388 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 0.000000038 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= 3.77D-11 DEPred=-8.02D-12 R=-4.71D+00 Trust test=-4.71D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.64859629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 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2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 -0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-9.004840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981722 6.703364 2 9 0 -2.019124 10.795488 2.824710 3 9 0 2.458099 9.483312 0.049517 4 8 0 1.048858 8.394396 4.501522 5 7 0 1.084615 11.154928 5.098720 6 7 0 2.103600 10.869118 5.935405 7 7 0 2.711660 12.476432 4.463104 8 7 0 -0.528919 7.361621 6.475425 9 7 0 3.815436 4.270366 11.915546 10 6 0 3.051756 11.688487 5.515757 11 6 0 1.465390 12.105467 4.226601 12 6 0 -0.144987 10.402899 5.142850 13 6 0 -0.085087 9.167216 4.201970 14 6 0 -1.387789 8.320207 4.370316 15 6 0 -1.375318 7.097889 3.445202 16 6 0 -1.519083 7.872606 5.797879 17 6 0 -2.201537 7.295837 8.059982 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017121 4.742028 11.213146 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089569 6.420063 10.051923 22 6 0 0.857716 5.856828 10.892157 23 6 0 2.035655 5.320766 10.350531 24 6 0 2.253406 5.355800 8.965941 25 6 0 1.296624 5.918309 8.134729 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200293 9.326763 2.029626 28 6 0 1.345767 9.805281 0.735360 29 6 0 0.387838 10.604192 0.126929 30 6 0 -0.755480 10.928777 0.851345 31 6 0 -0.898598 10.448957 2.144233 32 1 0 4.022048 11.722453 5.992463 33 1 0 0.811007 12.491636 3.458158 34 1 0 0.855568 7.946885 5.349864 35 1 0 -2.243422 8.954079 4.123291 36 1 0 -2.739605 7.103057 8.977557 37 1 0 -0.985875 6.854380 10.483506 38 1 0 0.697892 5.836647 11.965255 39 1 0 3.166214 4.940403 8.551272 40 1 0 1.456566 5.940860 7.062126 41 1 0 1.970593 8.710531 2.476545 42 1 0 0.536245 10.961484 -0.886378 43 1 0 -1.537084 11.549962 0.426747 44 1 0 -0.973293 11.057953 4.870498 45 1 0 -0.280338 10.077087 6.175392 46 1 0 -0.495817 6.482838 3.648751 47 1 0 -2.271335 6.491214 3.599234 48 1 0 -1.345536 7.410967 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890321 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623643 4.241397 4.795003 0.000000 5 N 5.412423 3.864390 5.493197 2.824616 0.000000 6 N 5.910263 5.165143 6.057211 3.048401 1.349096 7 N 7.602425 5.281120 5.338802 4.407880 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346031 9 N 9.345300 12.619929 13.031493 8.923527 10.065967 10 C 7.191945 5.809734 5.924104 3.986391 2.080445 11 C 6.560663 3.977836 5.030825 3.744479 1.345030 12 C 4.052743 3.006707 5.793422 2.422942 1.442018 13 C 4.016829 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441304 3.831317 15 C 3.744717 3.804173 5.649425 2.945059 5.024435 16 C 1.735699 4.199168 7.173285 2.923547 4.247553 17 C 1.715163 6.299913 9.521807 4.943130 5.870302 18 C 2.541923 6.308952 8.757194 4.029348 5.287241 19 C 8.184716 11.505390 12.141618 7.890485 9.068962 20 C 3.980243 7.582669 9.428239 4.687319 5.980281 21 C 4.700862 8.666034 10.766719 6.000080 6.952113 22 C 6.075454 9.886874 11.544499 6.878663 7.853997 23 C 6.760071 10.151443 11.118279 6.680709 7.907176 24 C 6.290422 9.249834 9.827556 5.533085 7.067627 25 C 4.973110 7.935828 8.912290 4.403701 6.056771 26 C 5.254108 2.376366 3.627589 2.356926 2.961221 27 C 6.423441 3.626838 2.351045 2.646226 3.574200 28 C 7.602111 4.082693 1.345856 4.032708 4.574785 29 C 7.847051 3.620508 2.355493 4.945423 5.050497 30 C 6.924632 2.347068 3.613778 4.796094 4.634360 31 C 5.592083 1.355991 4.072803 3.683832 3.627743 32 H 7.984319 6.884017 6.540512 4.705181 3.122399 33 H 6.735195 3.359734 4.835469 4.234685 2.133798 34 H 4.082475 4.770199 5.746512 0.978423 3.226000 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211842 10.601492 6.004572 6.788791 37 H 4.427231 8.675085 11.297804 6.503531 7.195663 38 H 6.777357 10.748109 12.584963 7.897630 8.693846 39 H 7.115857 9.693465 9.665365 5.728328 7.407664 40 H 4.910991 7.321443 7.920147 3.569700 5.583889 41 H 6.562219 4.515097 2.593322 2.247236 3.692673 42 H 8.885881 4.508840 2.598926 5.990174 6.013280 43 H 7.365885 2.559652 4.513849 5.766150 5.371842 44 H 4.112582 2.312553 6.123382 3.364487 2.072794 45 H 3.470349 3.842727 6.736316 2.720303 2.045497 46 H 4.222261 4.647414 5.539219 2.601403 5.140876 47 H 3.518830 4.380671 6.627268 3.931908 5.938104 48 H 4.645728 3.477142 4.927381 3.335230 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380602 0.000000 9 N 9.068406 11.139871 7.617362 0.000000 10 C 1.321541 1.358160 5.697717 9.826954 0.000000 11 C 2.203607 1.321642 5.615919 11.226370 2.086229 12 C 2.429331 3.594722 3.342534 9.958028 3.465684 13 C 3.269805 4.340611 2.936964 9.934409 4.233514 14 C 4.597417 5.838519 2.467393 10.020242 5.689192 15 C 5.703170 6.831415 3.157245 10.328870 6.705205 16 C 4.703385 6.393436 1.304071 8.880264 5.960966 17 C 5.984678 7.994723 2.304951 7.760336 7.305173 18 C 5.194361 7.310564 1.376132 6.856446 6.497378 19 C 8.138200 10.270218 6.471682 1.163244 8.984138 20 C 5.559811 7.790014 2.454844 5.389724 6.779430 21 C 6.445913 8.704102 3.724366 4.831495 7.628959 22 C 7.158538 9.412173 4.867719 3.508887 8.229687 23 C 7.090991 9.290981 5.075291 2.592341 8.059489 24 C 6.293112 8.437353 4.238788 3.509740 7.255622 25 C 5.477111 7.648015 2.858155 4.832671 6.575292 26 C 3.964587 4.233876 4.395560 11.256474 4.548127 27 C 4.295338 4.257518 5.159175 11.407784 4.599866 28 C 5.361580 4.785059 6.514159 12.717355 5.413785 29 C 6.062378 5.263824 7.187358 13.814386 6.108324 30 C 5.833144 5.240334 6.663799 13.698331 6.068686 31 C 4.854144 4.745712 5.331747 12.485017 5.339373 32 H 2.100447 2.150474 6.321504 9.521512 1.081605 33 H 3.231117 2.150031 6.100521 12.171413 3.146382 34 H 3.231082 4.974758 1.877824 8.086148 4.341699 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847958 8.886492 3.348829 7.721689 8.157824 37 H 6.807951 9.029090 4.065811 5.637416 8.021820 38 H 7.978775 10.218819 5.828280 3.489238 9.021127 39 H 6.566702 8.585538 4.881132 3.491243 7.400277 40 H 5.096654 7.144500 2.510962 5.648938 6.162071 41 H 4.079326 4.321759 4.904912 10.593076 4.390210 42 H 7.000133 5.970299 8.263760 14.812610 6.916912 43 H 6.638030 5.933157 7.425975 14.616241 6.853807 44 H 3.261435 3.969501 4.054150 10.892014 4.124919 45 H 2.523503 4.200100 2.743277 9.134699 3.759598 46 H 5.587952 6.846477 2.960311 9.582372 6.570371 47 H 6.615421 7.835774 3.473628 10.542390 7.682448 48 H 6.030455 6.810518 4.158384 11.272834 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160566 4.732113 4.781807 3.914735 4.692336 18 C 6.613926 4.330558 4.227251 3.662228 4.346127 19 C 10.268394 8.882167 8.852264 8.889934 9.229549 20 C 7.312350 5.297716 5.226338 4.916487 5.464772 21 C 8.287104 6.321792 6.462881 6.129974 6.764715 22 C 9.156659 7.397751 7.523706 7.324271 7.872981 23 C 9.157504 7.596263 7.556290 7.515290 7.904206 24 C 8.284944 6.770637 6.533824 6.570067 6.832355 25 C 7.320032 5.580424 5.284990 5.210182 5.524703 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558091 2.529177 3.631826 3.688564 28 C 4.182574 4.690998 3.804189 4.784421 4.698671 29 C 4.496916 5.048156 4.346782 5.135735 5.139437 30 C 4.208232 4.366493 3.844374 4.425790 4.667761 31 C 3.559314 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522501 4.802869 5.820025 34 H 4.350564 2.660070 1.921380 2.476194 3.053749 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079460 5.685594 5.840672 4.953335 5.698093 37 H 8.528275 6.466969 6.754134 6.299307 7.053275 38 H 9.988689 8.252655 8.483769 8.258403 8.858907 39 H 8.540124 7.240184 6.881376 7.045737 7.166046 40 H 6.785474 5.114527 4.578926 4.582302 4.737132 41 H 3.852727 3.801180 2.722402 3.875236 3.838493 42 H 5.321143 6.093249 5.431090 6.189595 6.110975 43 H 4.874662 5.049288 4.694473 5.099543 5.381281 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982825 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610506 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410328 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451512 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716518 10.204965 6.706515 27 C 4.869221 7.215421 6.517949 10.423901 7.311294 28 C 6.129575 8.516499 7.877233 11.756444 8.695977 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200841 7.933891 12.644181 9.045527 31 C 4.513503 6.829048 6.574374 11.408202 7.713345 32 H 6.750061 7.912179 7.014554 8.774494 7.084397 33 H 5.677944 7.566276 7.154224 11.183166 8.003303 34 H 2.417686 4.136967 3.113554 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824542 2.747033 2.727877 4.584581 2.163028 38 H 6.862699 5.078098 4.648515 2.672579 3.409082 39 H 6.175030 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026586 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239023 9.652587 6.843388 42 H 7.644922 10.048372 9.604958 13.828770 10.569448 43 H 6.509403 8.763866 8.638428 13.543824 9.826005 44 H 3.362195 5.082805 4.954854 9.800178 6.064193 45 H 2.556706 3.870147 3.483917 8.044567 4.413737 46 H 2.756317 4.798897 4.170233 8.520049 5.051940 47 H 2.703362 4.533273 4.421755 9.433932 5.597706 48 H 3.435156 5.727174 5.397663 10.191043 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969144 9.001214 8.951525 7.851805 6.651555 27 C 8.629595 9.523774 9.272718 8.061641 6.992790 28 C 10.015900 10.908209 10.631949 9.400221 8.358327 29 C 10.781483 11.774905 11.625486 10.447683 9.322459 30 C 10.267550 11.364198 11.378698 10.293597 9.075440 31 C 8.911682 10.034863 10.111949 9.078054 7.825076 32 H 7.842190 8.271974 7.995005 7.245960 6.760571 33 H 9.008484 9.964297 10.021274 9.128874 8.081755 34 H 5.033272 5.923289 5.770249 4.663012 3.473488 35 H 6.797720 8.063967 8.383912 7.524648 6.151379 36 H 2.939972 4.261397 5.278706 5.289915 4.290121 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177828 8.955705 8.572887 7.310709 6.345532 42 H 11.860126 12.841135 12.662308 11.464751 10.363019 43 H 11.002508 12.152023 12.249442 11.209518 9.957831 44 H 7.009861 8.164844 8.485272 7.726499 6.497974 45 H 5.332702 6.430679 6.739302 6.041322 4.860169 46 H 6.416354 7.395328 7.257591 6.091055 4.863696 47 H 6.811928 7.961164 8.093214 7.110836 5.799074 48 H 7.819024 8.911515 8.890400 7.765943 6.489648 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515600 5.422703 6.202836 6.990171 7.062988 33 H 3.023743 3.494090 3.862137 3.852091 3.419340 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271920 8.291044 9.587809 10.018606 9.198272 37 H 8.272847 9.075247 10.448480 11.099859 10.460991 38 H 9.976819 10.542772 11.928132 12.766032 12.311015 39 H 8.078104 8.101658 9.384538 10.524611 10.513287 40 H 5.842163 6.070920 7.414445 8.425307 8.267181 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973922 4.903733 4.955808 4.027124 45 H 3.453105 4.465717 5.684369 6.108044 5.412635 46 H 3.330245 3.685955 4.787265 5.492689 5.259209 47 H 4.009711 4.749338 5.680514 6.003723 5.435134 48 H 2.665280 3.207406 3.967525 4.284909 3.887963 31 32 33 34 35 31 C 0.000000 32 H 6.375219 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969351 4.922936 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828069 8.716052 8.491607 5.176627 5.218848 37 H 9.081414 8.303427 9.184931 5.562262 6.814873 38 H 10.966980 9.020364 10.801498 6.945600 8.936784 39 H 9.376407 7.299052 9.407866 4.962563 8.061065 40 H 7.074985 6.415037 7.504532 2.705028 5.604119 41 H 3.371173 5.063776 4.074918 3.175280 4.530895 42 H 3.392059 7.749088 4.614310 6.934010 6.070668 43 H 2.137670 7.868348 3.948384 6.553170 4.571866 44 H 2.794455 5.162732 2.689587 3.640504 2.568624 45 H 4.095214 4.609904 3.795318 2.551380 3.053844 46 H 4.260975 7.304633 6.152217 2.619821 3.063714 47 H 4.434543 8.526434 6.747281 3.867972 2.518159 48 H 3.081184 7.766454 5.620245 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324928 0.000000 38 H 4.727211 2.463013 0.000000 39 H 6.303768 4.963535 4.307103 0.000000 40 H 4.756829 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734840 9.995728 7.248841 5.381715 42 H 11.086743 12.184393 13.836710 11.499539 9.446289 43 H 9.712743 11.112638 13.068062 11.481080 9.189789 44 H 5.969002 7.012563 8.966073 8.252759 6.073886 45 H 4.769169 5.426184 7.242981 6.626390 4.572910 46 H 5.815104 6.862367 8.426550 6.310649 3.969468 47 H 5.433230 7.012667 8.901408 7.516291 5.117788 48 H 6.732364 8.112308 9.908608 8.019883 5.635971 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506313 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524182 6.456842 6.094365 4.759446 4.398747 47 H 4.917291 6.927231 6.016206 4.914889 4.843464 48 H 3.562541 5.190034 4.588576 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592663578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048689443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2589 2497. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000134 -0.000003129 -0.000001990 2 9 -0.000000461 -0.000001526 -0.000000882 3 9 0.000002191 0.000002870 0.000001370 4 8 0.000000638 0.000000790 0.000000316 5 7 -0.000002124 0.000000679 0.000000822 6 7 -0.000002209 0.000001435 0.000001518 7 7 -0.000002850 0.000002173 0.000002122 8 7 0.000000431 -0.000000900 -0.000000769 9 7 0.000000009 0.000001784 0.000001100 10 6 -0.000002746 0.000002372 0.000002040 11 6 -0.000002257 0.000001332 0.000001409 12 6 -0.000001518 -0.000000505 0.000000073 13 6 0.000000224 -0.000000088 -0.000000123 14 6 0.000000735 -0.000001356 -0.000000936 15 6 0.000002392 -0.000001043 -0.000001187 16 6 0.000000343 -0.000001583 -0.000001229 17 6 -0.000000510 -0.000002645 -0.000001652 18 6 -0.000000035 -0.000001490 -0.000000944 19 6 0.000000038 0.000001177 0.000000775 20 6 0.000000016 -0.000000841 -0.000000428 21 6 -0.000000755 -0.000001223 -0.000000638 22 6 -0.000000628 -0.000000635 -0.000000257 23 6 -0.000000074 0.000000576 0.000000339 24 6 0.000000763 0.000000959 0.000000518 25 6 0.000000779 0.000000265 0.000000050 26 6 0.000000503 0.000000301 0.000000105 27 6 0.000001289 0.000001413 0.000000578 28 6 0.000001533 0.000001758 0.000000863 29 6 0.000001200 0.000001077 0.000000421 30 6 0.000000552 -0.000000056 -0.000000203 31 6 0.000000145 -0.000000408 -0.000000261 32 1 -0.000003070 0.000003066 0.000002655 33 1 -0.000002312 0.000000777 0.000001025 34 1 0.000000553 0.000000445 0.000000253 35 1 0.000000364 -0.000001948 -0.000001358 36 1 -0.000000711 -0.000003332 -0.000001982 37 1 -0.000001378 -0.000002065 -0.000001062 38 1 -0.000001323 -0.000000917 -0.000000322 39 1 0.000001331 0.000001824 0.000000900 40 1 0.000001306 0.000000652 0.000000096 41 1 0.000001504 0.000001978 0.000000947 42 1 0.000001449 0.000001389 0.000000590 43 1 0.000000213 -0.000000644 -0.000000471 44 1 -0.000001854 -0.000000981 -0.000000300 45 1 -0.000001739 -0.000000652 -0.000000009 46 1 0.000002746 -0.000000369 -0.000000865 47 1 0.000002775 -0.000001895 -0.000001856 48 1 0.000002667 -0.000000859 -0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001387 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 0.000000036 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= -1.50D-11 DEPred=-9.00D-12 R= 1.67D+00 Trust test= 1.67D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.60218764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882621D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83546 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D11 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 0.00000 0.00000 -0.00000 -0.00000 -3.05313 D13 0.09610 -0.00000 0.00000 -0.00000 -0.00000 0.09609 D14 -1.55950 0.00000 0.00000 0.00001 0.00001 -1.55950 D15 2.58406 0.00000 0.00000 0.00001 0.00001 2.58407 D16 0.53484 0.00000 0.00000 0.00001 0.00001 0.53484 D17 1.47346 0.00000 0.00000 0.00001 0.00001 1.47347 D18 -0.66616 0.00000 0.00000 0.00001 0.00001 -0.66615 D19 -2.71538 0.00000 0.00000 0.00001 0.00001 -2.71537 D20 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12923 D22 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D25 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D26 -0.00869 -0.00000 0.00000 -0.00000 -0.00000 -0.00869 D27 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D28 0.01489 -0.00000 0.00000 0.00000 0.00000 0.01489 D29 -3.13816 0.00000 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-9.151216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981721 6.703363 2 9 0 -2.019126 10.795479 2.824707 3 9 0 2.458112 9.483328 0.049526 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084608 11.154928 5.098722 6 7 0 2.103597 10.869116 5.935402 7 7 0 2.711646 12.476444 4.463111 8 7 0 -0.528919 7.361615 6.475422 9 7 0 3.815435 4.270363 11.915543 10 6 0 3.051748 11.688493 5.515756 11 6 0 1.465376 12.105475 4.226609 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387788 8.320201 4.370313 15 6 0 -1.375313 7.097883 3.445199 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201536 7.295839 8.059982 18 6 0 -0.887851 7.036259 7.763463 19 6 0 3.017120 4.742025 11.213144 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089552 6.420096 10.051925 22 6 0 0.857733 5.856860 10.892159 23 6 0 2.035655 5.320763 10.350528 24 6 0 2.253389 5.355764 8.965935 25 6 0 1.296608 5.918274 8.134723 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200299 9.326769 2.029630 28 6 0 1.345775 9.805291 0.735366 29 6 0 0.387846 10.604199 0.126933 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022041 11.722460 5.992460 33 1 0 0.810989 12.491647 3.458171 34 1 0 0.855568 7.946881 5.349865 35 1 0 -2.243422 8.954072 4.123287 36 1 0 -2.739602 7.103061 8.977558 37 1 0 -0.985844 6.854442 10.483509 38 1 0 0.697923 5.836706 11.965259 39 1 0 3.166183 4.940340 8.551264 40 1 0 1.456536 5.940801 7.062118 41 1 0 1.970600 8.710539 2.476550 42 1 0 0.536254 10.961494 -0.886372 43 1 0 -1.537081 11.549961 0.426747 44 1 0 -0.973299 11.057946 4.870497 45 1 0 -0.280343 10.077082 6.175392 46 1 0 -0.495813 6.482832 3.648751 47 1 0 -2.271330 6.491207 3.599228 48 1 0 -1.345528 7.410961 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412416 3.864390 5.493190 2.824619 0.000000 6 N 5.910259 5.165142 6.057196 3.048399 1.349096 7 N 7.602418 5.281118 5.338797 4.407888 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031489 8.923524 10.065968 10 C 7.191940 5.809733 5.924089 3.986393 2.080445 11 C 6.560655 3.977836 5.030825 3.744488 1.345030 12 C 4.052736 3.006708 5.793418 2.422943 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744721 3.804172 5.649432 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299909 9.521808 4.943127 5.870295 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505389 12.141615 7.890482 9.068963 20 C 3.980243 7.582667 9.428238 4.687316 5.980279 21 C 4.700863 8.666021 10.766706 6.000066 6.952086 22 C 6.075454 9.886863 11.544487 6.878651 7.853974 23 C 6.760070 10.151441 11.118276 6.680706 7.907176 24 C 6.290420 9.249842 9.827566 5.533095 7.067650 25 C 4.973107 7.935836 8.912301 4.403713 6.056797 26 C 5.254106 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847051 3.620509 2.355493 4.945423 5.050491 30 C 6.924631 2.347068 3.613778 4.796094 4.634356 31 C 5.592081 1.355991 4.072803 3.683832 3.627741 32 H 7.984316 6.884015 6.540493 4.705182 3.122399 33 H 6.735185 3.359734 4.835479 4.234696 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226003 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211839 10.601493 6.004569 6.788783 37 H 4.427233 8.675062 11.297782 6.503508 7.195616 38 H 6.777359 10.748092 12.584944 7.897612 8.693811 39 H 7.115854 9.693480 9.665385 5.728347 7.407706 40 H 4.910987 7.321460 7.920171 3.569729 5.583939 41 H 6.562220 4.515097 2.593321 2.247236 3.692668 42 H 8.885881 4.508840 2.598926 5.990174 6.013273 43 H 7.365883 2.559652 4.513849 5.766150 5.371839 44 H 4.112574 2.312553 6.123378 3.364487 2.072793 45 H 3.470341 3.842728 6.736313 2.720304 2.045498 46 H 4.222263 4.647414 5.539230 2.601402 5.140877 47 H 3.518837 4.380668 6.627276 3.931908 5.938105 48 H 4.645732 3.477142 4.927388 3.335227 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068408 11.139878 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826960 0.000000 11 C 2.203607 1.321642 5.615922 11.226374 2.086229 12 C 2.429332 3.594723 3.342532 9.958027 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157244 10.328866 6.705205 16 C 4.703385 6.393437 1.304071 8.880263 5.960967 17 C 5.984673 7.994717 2.304952 7.760335 7.305168 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138202 10.270224 6.471681 1.163244 8.984144 20 C 5.559810 7.790014 2.454844 5.389723 6.779431 21 C 6.445886 8.704074 3.724363 4.831495 7.628932 22 C 7.158515 9.412149 4.867716 3.508887 8.229663 23 C 7.090993 9.290986 5.075290 2.592341 8.059494 24 C 6.293141 8.437387 4.238789 3.509740 7.255657 25 C 5.477142 7.648049 2.858158 4.832670 6.575327 26 C 3.964580 4.233876 4.395560 11.256471 4.548122 27 C 4.295327 4.257517 5.159175 11.407781 4.599857 28 C 5.361566 4.785054 6.514159 12.717351 5.413772 29 C 6.062367 5.263818 7.187358 13.814383 6.108313 30 C 5.833137 5.240329 6.663798 13.698328 6.068678 31 C 4.854139 4.745709 5.331746 12.485015 5.339368 32 H 2.100447 2.150474 6.321508 9.521521 1.081604 33 H 3.231117 2.150031 6.100523 12.171416 3.146382 34 H 3.231082 4.974766 1.877823 8.086145 4.341703 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847953 8.886483 3.348828 7.721686 8.157818 37 H 6.807903 9.029039 4.065805 5.637416 8.021769 38 H 7.978737 10.218778 5.828276 3.489238 9.021086 39 H 6.566751 8.585596 4.881135 3.491242 7.400336 40 H 5.096712 7.144562 2.510968 5.648938 6.162135 41 H 4.079313 4.321760 4.904912 10.593072 4.390201 42 H 7.000121 5.970291 8.263760 14.812607 6.916899 43 H 6.638024 5.933151 7.425974 14.616238 6.853799 44 H 3.261437 3.969498 4.054148 10.892013 4.124919 45 H 2.523506 4.200100 2.743277 9.134699 3.759601 46 H 5.587951 6.846485 2.960308 9.582366 6.570373 47 H 6.615420 7.835777 3.473629 10.542389 7.682449 48 H 6.030451 6.810520 4.158382 11.272829 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160558 4.732105 4.781804 3.914735 4.692339 18 C 6.613922 4.330553 4.227249 3.662228 4.346128 19 C 10.268397 8.882165 8.852262 8.889932 9.229545 20 C 7.312349 5.297712 5.226336 4.916486 5.464771 21 C 8.287077 6.321770 6.462867 6.129970 6.764718 22 C 9.156636 7.397732 7.523694 7.324267 7.872982 23 C 9.157506 7.596261 7.556288 7.515288 7.904203 24 C 8.284973 6.770652 6.533833 6.570068 6.832348 25 C 7.320061 5.580441 5.285000 5.210184 5.524697 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784423 4.698678 29 C 4.496915 5.048154 4.346782 5.135737 5.139442 30 C 4.208230 4.366492 3.844374 4.425791 4.667765 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522507 4.802873 5.820032 34 H 4.350572 2.660070 1.921381 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079450 5.685586 5.840669 4.953335 5.698097 37 H 8.528226 6.466930 6.754111 6.299299 7.053280 38 H 9.988651 8.252626 8.483751 8.258398 8.858910 39 H 8.540173 7.240211 6.881393 7.045741 7.166037 40 H 6.785529 5.114563 4.578950 4.582307 4.737120 41 H 3.852732 3.801177 2.722401 3.875239 3.838499 42 H 5.321141 6.093246 5.431090 6.189597 6.110981 43 H 4.874659 5.049287 4.694473 5.099544 5.381283 44 H 2.731125 1.090579 2.193337 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982834 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760357 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716516 10.204962 6.706513 27 C 4.869222 7.215421 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695976 29 C 6.577051 8.976826 8.524916 12.813361 9.496713 30 C 5.864424 8.200839 7.933889 12.644179 9.045525 31 C 4.513502 6.829046 6.574371 11.408200 7.713343 32 H 6.750062 7.912176 7.014554 8.774502 7.084400 33 H 5.677943 7.566266 7.154220 11.183169 8.003301 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824537 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882358 4.631274 2.673416 3.409659 40 H 3.766227 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843387 42 H 7.644923 10.048372 9.604957 13.828767 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082797 4.954849 9.800177 6.064190 45 H 2.556704 3.870138 3.483912 8.044566 4.413733 46 H 2.756316 4.798899 4.170232 8.520044 5.051938 47 H 2.703364 4.533280 4.421759 9.433931 5.597709 48 H 3.435156 5.727177 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969131 9.001202 8.951522 7.851813 6.651565 27 C 8.629582 9.523762 9.272715 8.061650 6.992801 28 C 10.015887 10.908196 10.631946 9.400230 8.358337 29 C 10.781470 11.774893 11.625483 10.447692 9.322469 30 C 10.267537 11.364186 11.378695 10.293605 9.075449 31 C 8.911669 10.034851 10.111946 9.078062 7.825085 32 H 7.842163 8.271951 7.995012 7.245999 6.760610 33 H 9.008457 9.964275 10.021276 9.128900 8.081782 34 H 5.033259 5.923278 5.770245 4.663020 3.473499 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177815 8.955693 8.572884 7.310718 6.345544 42 H 11.860113 12.841123 12.662305 11.464760 10.363029 43 H 11.002495 12.152011 12.249440 11.209526 9.957840 44 H 7.009840 8.164827 8.485270 7.726513 6.497990 45 H 5.332678 6.430659 6.739301 6.041338 4.860189 46 H 6.416356 7.395329 7.257586 6.091046 4.863686 47 H 6.811939 7.961173 8.093214 7.110827 5.799065 48 H 7.819025 8.911515 8.890395 7.765936 6.489642 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422691 6.202820 6.990156 7.062978 33 H 3.023752 3.494101 3.862146 3.852097 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272825 9.075224 10.448457 11.099836 10.460968 38 H 9.976801 10.542753 11.928113 12.766013 12.310996 39 H 8.078121 8.101677 9.384557 10.524629 10.513303 40 H 5.842185 6.070945 7.414469 8.425329 8.267201 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465716 5.684366 6.108043 5.412634 46 H 3.330249 3.685963 4.787274 5.492697 5.259214 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665281 3.207410 3.967531 4.284915 3.887967 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969354 4.922945 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828067 8.716047 8.491595 5.176624 5.218849 37 H 9.081391 8.303375 9.184883 5.562241 6.814864 38 H 10.966962 9.020321 10.801462 6.945583 8.936778 39 H 9.376423 7.299118 9.407911 4.962579 8.061070 40 H 7.075004 6.415105 7.504582 2.705057 5.604125 41 H 3.371173 5.063763 4.074930 3.175280 4.530897 42 H 3.392059 7.749072 4.614315 6.934011 6.070670 43 H 2.137670 7.868339 3.948384 6.553170 4.571866 44 H 2.794453 5.162732 2.689581 3.640505 2.568623 45 H 4.095213 4.609907 3.795316 2.551381 3.053845 46 H 4.260978 7.304634 6.152228 2.619820 3.063715 47 H 4.434543 8.526435 6.747286 3.867972 2.518158 48 H 3.081185 7.766450 5.620253 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324944 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303759 4.963535 4.307103 0.000000 40 H 4.756819 4.301845 4.962572 2.478179 0.000000 41 H 8.187374 8.734818 9.995710 7.248860 5.381742 42 H 11.086743 12.184370 13.836691 11.499557 9.446310 43 H 9.712741 11.112615 13.068044 11.481096 9.189807 44 H 5.968995 7.012526 8.966046 8.252785 6.073918 45 H 4.769160 5.426142 7.242952 6.626419 4.572948 46 H 5.815106 6.862372 8.426553 6.310637 3.969451 47 H 5.433238 7.012685 8.901422 7.516276 5.117767 48 H 6.732368 8.112310 9.908609 8.019874 5.635961 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506311 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524191 6.456851 6.094369 4.759446 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190040 4.588579 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594847626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050873375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000023 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2389. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2389. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2067 1011. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000327 -0.000003067 -0.000001945 2 9 -0.000000493 -0.000001505 -0.000000880 3 9 0.000002211 0.000002851 0.000001371 4 8 0.000000650 0.000000802 0.000000430 5 7 -0.000001969 0.000000736 0.000001034 6 7 -0.000002370 0.000001431 0.000001337 7 7 -0.000002810 0.000002304 0.000002044 8 7 0.000000426 -0.000000967 -0.000000650 9 7 0.000000110 0.000001700 0.000001192 10 6 -0.000002752 0.000002259 0.000002226 11 6 -0.000002538 0.000001073 0.000001237 12 6 -0.000001348 -0.000000187 0.000000116 13 6 0.000000084 -0.000000148 -0.000000102 14 6 0.000000831 -0.000001186 -0.000001069 15 6 0.000002312 -0.000001121 -0.000001272 16 6 0.000000407 -0.000001731 -0.000001089 17 6 -0.000000303 -0.000002704 -0.000001648 18 6 0.000000013 -0.000001486 -0.000001013 19 6 -0.000000184 0.000001347 0.000000595 20 6 -0.000000036 -0.000000772 -0.000000611 21 6 -0.000000753 -0.000001276 -0.000000602 22 6 -0.000000739 -0.000000611 -0.000000221 23 6 0.000000167 0.000000437 0.000000387 24 6 0.000000748 0.000000983 0.000000559 25 6 0.000000743 0.000000342 0.000000037 26 6 0.000000582 0.000000262 0.000000016 27 6 0.000001161 0.000001390 0.000000703 28 6 0.000001556 0.000001784 0.000000760 29 6 0.000001187 0.000001061 0.000000435 30 6 0.000000468 -0.000000049 -0.000000092 31 6 0.000000265 -0.000000445 -0.000000377 32 1 -0.000003014 0.000003064 0.000002694 33 1 -0.000002263 0.000000808 0.000001024 34 1 0.000000562 0.000000493 0.000000109 35 1 0.000000392 -0.000001968 -0.000001359 36 1 -0.000000785 -0.000003297 -0.000001995 37 1 -0.000001385 -0.000002121 -0.000001055 38 1 -0.000001349 -0.000000945 -0.000000329 39 1 0.000001340 0.000001869 0.000000888 40 1 0.000001333 0.000000665 0.000000159 41 1 0.000001511 0.000001976 0.000000952 42 1 0.000001462 0.000001389 0.000000568 43 1 0.000000219 -0.000000641 -0.000000464 44 1 -0.000001837 -0.000001041 -0.000000193 45 1 -0.000001730 -0.000000675 -0.000000087 46 1 0.000002783 -0.000000362 -0.000000846 47 1 0.000002796 -0.000001867 -0.000001837 48 1 0.000002667 -0.000000853 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001389 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 0.000000040 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= 1.23D-11 DEPred=-9.15D-12 R=-1.34D+00 Trust test=-1.34D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.96986660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.014857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981721 6.703364 2 9 0 -2.019124 10.795488 2.824710 3 9 0 2.458099 9.483311 0.049517 4 8 0 1.048857 8.394396 4.501522 5 7 0 1.084615 11.154928 5.098720 6 7 0 2.103600 10.869117 5.935406 7 7 0 2.711661 12.476431 4.463104 8 7 0 -0.528919 7.361621 6.475425 9 7 0 3.815436 4.270367 11.915546 10 6 0 3.051757 11.688487 5.515757 11 6 0 1.465391 12.105466 4.226601 12 6 0 -0.144987 10.402899 5.142850 13 6 0 -0.085087 9.167216 4.201970 14 6 0 -1.387789 8.320208 4.370316 15 6 0 -1.375318 7.097890 3.445202 16 6 0 -1.519083 7.872606 5.797879 17 6 0 -2.201538 7.295837 8.059982 18 6 0 -0.887852 7.036260 7.763465 19 6 0 3.017121 4.742029 11.213146 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089570 6.420061 10.051923 22 6 0 0.857715 5.856826 10.892157 23 6 0 2.035656 5.320766 10.350531 24 6 0 2.253407 5.355803 8.965941 25 6 0 1.296625 5.918311 8.134729 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200293 9.326763 2.029626 28 6 0 1.345766 9.805280 0.735359 29 6 0 0.387838 10.604191 0.126929 30 6 0 -0.755480 10.928778 0.851345 31 6 0 -0.898598 10.448957 2.144233 32 1 0 4.022048 11.722452 5.992464 33 1 0 0.811008 12.491636 3.458158 34 1 0 0.855568 7.946885 5.349864 35 1 0 -2.243422 8.954080 4.123292 36 1 0 -2.739605 7.103056 8.977557 37 1 0 -0.985877 6.854377 10.483506 38 1 0 0.697891 5.836644 11.965254 39 1 0 3.166215 4.940407 8.551273 40 1 0 1.456567 5.940863 7.062127 41 1 0 1.970592 8.710531 2.476545 42 1 0 0.536245 10.961483 -0.886379 43 1 0 -1.537084 11.549962 0.426747 44 1 0 -0.973293 11.057953 4.870498 45 1 0 -0.280337 10.077087 6.175392 46 1 0 -0.495818 6.482838 3.648750 47 1 0 -2.271335 6.491214 3.599234 48 1 0 -1.345537 7.410967 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890321 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623643 4.241397 4.795003 0.000000 5 N 5.412423 3.864390 5.493197 2.824616 0.000000 6 N 5.910264 5.165143 6.057212 3.048401 1.349096 7 N 7.602426 5.281120 5.338803 4.407879 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346031 9 N 9.345299 12.619929 13.031493 8.923526 10.065966 10 C 7.191945 5.809734 5.924105 3.986391 2.080445 11 C 6.560664 3.977837 5.030825 3.744479 1.345030 12 C 4.052744 3.006707 5.793422 2.422942 1.442018 13 C 4.016829 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441304 3.831317 15 C 3.744717 3.804173 5.649424 2.945059 5.024435 16 C 1.735699 4.199168 7.173285 2.923547 4.247553 17 C 1.715163 6.299914 9.521807 4.943130 5.870303 18 C 2.541923 6.308953 8.757194 4.029348 5.287241 19 C 8.184716 11.505390 12.141618 7.890484 9.068961 20 C 3.980243 7.582669 9.428239 4.687319 5.980281 21 C 4.700862 8.666035 10.766720 6.000080 6.952114 22 C 6.075454 9.886875 11.544500 6.878663 7.853998 23 C 6.760071 10.151443 11.118279 6.680709 7.907176 24 C 6.290423 9.249834 9.827556 5.533085 7.067625 25 C 4.973110 7.935827 8.912289 4.403700 6.056769 26 C 5.254108 2.376366 3.627589 2.356926 2.961221 27 C 6.423441 3.626838 2.351045 2.646226 3.574200 28 C 7.602111 4.082693 1.345856 4.032708 4.574786 29 C 7.847051 3.620508 2.355493 4.945423 5.050497 30 C 6.924632 2.347068 3.613778 4.796094 4.634360 31 C 5.592084 1.355991 4.072803 3.683832 3.627743 32 H 7.984319 6.884017 6.540513 4.705181 3.122399 33 H 6.735196 3.359735 4.835469 4.234684 2.133798 34 H 4.082475 4.770199 5.746512 0.978423 3.226000 35 H 2.858042 2.264379 6.243399 3.360864 4.107435 36 H 2.451462 7.211842 10.601492 6.004573 6.788792 37 H 4.427231 8.675086 11.297805 6.503532 7.195665 38 H 6.777357 10.748110 12.584964 7.897631 8.693848 39 H 7.115857 9.693464 9.665364 5.728327 7.407662 40 H 4.910992 7.321442 7.920145 3.569698 5.583886 41 H 6.562219 4.515097 2.593322 2.247236 3.692673 42 H 8.885881 4.508840 2.598926 5.990174 6.013280 43 H 7.365885 2.559652 4.513849 5.766150 5.371842 44 H 4.112583 2.312553 6.123382 3.364487 2.072794 45 H 3.470349 3.842727 6.736316 2.720303 2.045497 46 H 4.222260 4.647414 5.539219 2.601403 5.140875 47 H 3.518829 4.380671 6.627268 3.931908 5.938104 48 H 4.645727 3.477142 4.927381 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418632 6.380602 0.000000 9 N 9.068405 11.139869 7.617361 0.000000 10 C 1.321541 1.358160 5.697716 9.826953 0.000000 11 C 2.203607 1.321642 5.615919 11.226369 2.086229 12 C 2.429331 3.594722 3.342534 9.958028 3.465684 13 C 3.269805 4.340611 2.936964 9.934408 4.233514 14 C 4.597417 5.838519 2.467393 10.020242 5.689192 15 C 5.703170 6.831415 3.157245 10.328870 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984678 7.994724 2.304951 7.760336 7.305173 18 C 5.194361 7.310564 1.376132 6.856446 6.497378 19 C 8.138199 10.270216 6.471682 1.163244 8.984137 20 C 5.559810 7.790013 2.454844 5.389724 6.779430 21 C 6.445914 8.704103 3.724366 4.831495 7.628960 22 C 7.158539 9.412173 4.867719 3.508887 8.229688 23 C 7.090990 9.290980 5.075291 2.592341 8.059488 24 C 6.293110 8.437351 4.238788 3.509740 7.255620 25 C 5.477108 7.648012 2.858155 4.832670 6.575289 26 C 3.964587 4.233876 4.395560 11.256473 4.548127 27 C 4.295339 4.257518 5.159175 11.407784 4.599866 28 C 5.361580 4.785060 6.514159 12.717355 5.413786 29 C 6.062378 5.263825 7.187358 13.814386 6.108325 30 C 5.833145 5.240335 6.663799 13.698331 6.068687 31 C 4.854144 4.745712 5.331747 12.485017 5.339374 32 H 2.100447 2.150474 6.321503 9.521511 1.081605 33 H 3.231117 2.150031 6.100521 12.171412 3.146382 34 H 3.231081 4.974758 1.877824 8.086147 4.341699 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847959 8.886492 3.348829 7.721689 8.157825 37 H 6.807953 9.029093 4.065811 5.637415 8.021822 38 H 7.978777 10.218821 5.828280 3.489238 9.021128 39 H 6.566698 8.585535 4.881131 3.491243 7.400273 40 H 5.096650 7.144496 2.510962 5.648938 6.162067 41 H 4.079327 4.321759 4.904911 10.593076 4.390211 42 H 7.000134 5.970299 8.263760 14.812610 6.916913 43 H 6.638031 5.933158 7.425975 14.616240 6.853807 44 H 3.261435 3.969501 4.054150 10.892013 4.124919 45 H 2.523502 4.200100 2.743277 9.134699 3.759598 46 H 5.587952 6.846477 2.960311 9.582372 6.570371 47 H 6.615421 7.835774 3.473628 10.542390 7.682448 48 H 6.030455 6.810518 4.158385 11.272834 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412311 2.952894 2.505850 1.501839 2.481117 17 C 7.160566 4.732113 4.781807 3.914735 4.692336 18 C 6.613926 4.330558 4.227251 3.662229 4.346127 19 C 10.268393 8.882166 8.852264 8.889933 9.229548 20 C 7.312349 5.297716 5.226338 4.916487 5.464772 21 C 8.287105 6.321793 6.462881 6.129974 6.764715 22 C 9.156660 7.397752 7.523707 7.324271 7.872981 23 C 9.157503 7.596263 7.556290 7.515290 7.904206 24 C 8.284943 6.770636 6.533824 6.570067 6.832355 25 C 7.320030 5.580423 5.284989 5.210181 5.524704 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558091 2.529177 3.631825 3.688564 28 C 4.182575 4.690998 3.804189 4.784420 4.698671 29 C 4.496917 5.048157 4.346782 5.135735 5.139437 30 C 4.208233 4.366493 3.844374 4.425790 4.667761 31 C 3.559315 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522501 4.802869 5.820024 34 H 4.350563 2.660070 1.921380 2.476194 3.053749 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079460 5.685594 5.840672 4.953335 5.698092 37 H 8.528277 6.466971 6.754135 6.299308 7.053275 38 H 9.988691 8.252656 8.483770 8.258404 8.858907 39 H 8.540121 7.240182 6.881375 7.045737 7.166047 40 H 6.785471 5.114525 4.578924 4.582301 4.737133 41 H 3.852727 3.801180 2.722402 3.875236 3.838493 42 H 5.321144 6.093249 5.431090 6.189595 6.110975 43 H 4.874662 5.049288 4.694473 5.099543 5.381281 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982825 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717022 3.032362 2.500799 3.716956 1.403091 22 C 5.971952 4.410328 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217561 5.716518 10.204964 6.706515 27 C 4.869221 7.215421 6.517949 10.423900 7.311294 28 C 6.129575 8.516500 7.877233 11.756443 8.695977 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200841 7.933891 12.644181 9.045527 31 C 4.513503 6.829049 6.574374 11.408202 7.713345 32 H 6.750061 7.912179 7.014554 8.774492 7.084397 33 H 5.677944 7.566277 7.154224 11.183165 8.003303 34 H 2.417686 4.136967 3.113554 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215282 6.611521 2.942011 37 H 4.824542 2.747032 2.727877 4.584581 2.163028 38 H 6.862699 5.078098 4.648515 2.672579 3.409082 39 H 6.175030 5.882363 4.631274 2.673416 3.409659 40 H 3.766225 4.026586 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239023 9.652587 6.843388 42 H 7.644922 10.048372 9.604958 13.828769 10.569448 43 H 6.509403 8.763867 8.638428 13.543823 9.826005 44 H 3.362195 5.082806 4.954854 9.800178 6.064193 45 H 2.556706 3.870148 3.483918 8.044566 4.413737 46 H 2.756317 4.798897 4.170233 8.520049 5.051940 47 H 2.703362 4.533272 4.421755 9.433932 5.597706 48 H 3.435156 5.727173 5.397663 10.191043 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969145 9.001214 8.951525 7.851804 6.651555 27 C 8.629595 9.523775 9.272718 8.061640 6.992790 28 C 10.015900 10.908209 10.631948 9.400220 8.358326 29 C 10.781483 11.774906 11.625486 10.447683 9.322459 30 C 10.267551 11.364199 11.378698 10.293597 9.075439 31 C 8.911683 10.034863 10.111948 9.078054 7.825075 32 H 7.842191 8.271975 7.995004 7.245957 6.760569 33 H 9.008485 9.964298 10.021274 9.128872 8.081754 34 H 5.033273 5.923290 5.770248 4.663011 3.473487 35 H 6.797720 8.063968 8.383912 7.524648 6.151379 36 H 2.939972 4.261397 5.278706 5.289916 4.290121 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177828 8.955705 8.572887 7.310708 6.345532 42 H 11.860127 12.841136 12.662308 11.464751 10.363018 43 H 11.002509 12.152023 12.249442 11.209517 9.957831 44 H 7.009863 8.164845 8.485272 7.726498 6.497973 45 H 5.332703 6.430680 6.739302 6.041321 4.860168 46 H 6.416354 7.395329 7.257591 6.091056 4.863697 47 H 6.811928 7.961164 8.093214 7.110837 5.799075 48 H 7.819024 8.911516 8.890400 7.765944 6.489649 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515600 5.422704 6.202837 6.990171 7.062989 33 H 3.023743 3.494090 3.862137 3.852091 3.419340 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271920 8.291044 9.587809 10.018606 9.198272 37 H 8.272849 9.075248 10.448481 11.099860 10.460992 38 H 9.976820 10.542772 11.928133 12.766033 12.311015 39 H 8.078103 8.101657 9.384537 10.524610 10.513286 40 H 5.842161 6.070919 7.414444 8.425306 8.267180 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973922 4.903733 4.955808 4.027124 45 H 3.453105 4.465717 5.684369 6.108045 5.412635 46 H 3.330244 3.685955 4.787264 5.492689 5.259209 47 H 4.009711 4.749338 5.680514 6.003723 5.435134 48 H 2.665280 3.207406 3.967525 4.284909 3.887963 31 32 33 34 35 31 C 0.000000 32 H 6.375220 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969350 4.922936 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828069 8.716052 8.491608 5.176627 5.218848 37 H 9.081415 8.303429 9.184933 5.562263 6.814873 38 H 10.966981 9.020365 10.801500 6.945600 8.936784 39 H 9.376406 7.299048 9.407863 4.962562 8.061065 40 H 7.074984 6.415033 7.504529 2.705026 5.604119 41 H 3.371173 5.063776 4.074917 3.175280 4.530895 42 H 3.392059 7.749089 4.614310 6.934010 6.070668 43 H 2.137670 7.868349 3.948384 6.553170 4.571866 44 H 2.794455 5.162732 2.689587 3.640504 2.568624 45 H 4.095214 4.609904 3.795318 2.551380 3.053844 46 H 4.260975 7.304633 6.152216 2.619822 3.063714 47 H 4.434543 8.526434 6.747281 3.867972 2.518159 48 H 3.081184 7.766455 5.620245 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324928 0.000000 38 H 4.727211 2.463013 0.000000 39 H 6.303768 4.963535 4.307103 0.000000 40 H 4.756830 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734841 9.995729 7.248840 5.381714 42 H 11.086743 12.184394 13.836711 11.499538 9.446288 43 H 9.712743 11.112639 13.068063 11.481079 9.189788 44 H 5.969003 7.012565 8.966074 8.252758 6.073884 45 H 4.769170 5.426186 7.242982 6.626388 4.572908 46 H 5.815104 6.862367 8.426550 6.310650 3.969469 47 H 5.433229 7.012666 8.901408 7.516292 5.117789 48 H 6.732363 8.112308 9.908608 8.019883 5.635972 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506313 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524182 6.456842 6.094365 4.759446 4.398747 47 H 4.917291 6.927231 6.016206 4.914889 4.843464 48 H 3.562541 5.190033 4.588576 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592808822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048834698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3452. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1358 730. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000122 -0.000003132 -0.000001992 2 9 -0.000000460 -0.000001527 -0.000000882 3 9 0.000002190 0.000002871 0.000001371 4 8 0.000000639 0.000000791 0.000000313 5 7 -0.000002134 0.000000682 0.000000810 6 7 -0.000002195 0.000001429 0.000001532 7 7 -0.000002859 0.000002160 0.000002124 8 7 0.000000434 -0.000000901 -0.000000768 9 7 -0.000000002 0.000001791 0.000001090 10 6 -0.000002745 0.000002384 0.000002032 11 6 -0.000002239 0.000001348 0.000001411 12 6 -0.000001528 -0.000000520 0.000000071 13 6 0.000000226 -0.000000089 -0.000000123 14 6 0.000000734 -0.000001360 -0.000000929 15 6 0.000002393 -0.000001041 -0.000001184 16 6 0.000000331 -0.000001578 -0.000001235 17 6 -0.000000509 -0.000002644 -0.000001658 18 6 -0.000000038 -0.000001495 -0.000000926 19 6 0.000000146 0.000001112 0.000000869 20 6 0.000000010 -0.000000837 -0.000000431 21 6 -0.000000775 -0.000001212 -0.000000646 22 6 -0.000000703 -0.000000597 -0.000000237 23 6 -0.000000085 0.000000581 0.000000337 24 6 0.000000765 0.000000966 0.000000428 25 6 0.000000768 0.000000271 0.000000030 26 6 0.000000502 0.000000301 0.000000108 27 6 0.000001297 0.000001413 0.000000570 28 6 0.000001529 0.000001760 0.000000866 29 6 0.000001203 0.000001075 0.000000421 30 6 0.000000556 -0.000000056 -0.000000208 31 6 0.000000137 -0.000000403 -0.000000259 32 1 -0.000003074 0.000003066 0.000002653 33 1 -0.000002313 0.000000775 0.000001028 34 1 0.000000552 0.000000444 0.000000258 35 1 0.000000364 -0.000001946 -0.000001359 36 1 -0.000000705 -0.000003332 -0.000001985 37 1 -0.000001372 -0.000002067 -0.000001066 38 1 -0.000001322 -0.000000918 -0.000000307 39 1 0.000001344 0.000001816 0.000000896 40 1 0.000001304 0.000000652 0.000000100 41 1 0.000001504 0.000001977 0.000000948 42 1 0.000001448 0.000001389 0.000000592 43 1 0.000000213 -0.000000644 -0.000000470 44 1 -0.000001856 -0.000000978 -0.000000303 45 1 -0.000001739 -0.000000652 -0.000000004 46 1 0.000002745 -0.000000370 -0.000000866 47 1 0.000002774 -0.000001896 -0.000001857 48 1 0.000002667 -0.000000859 -0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001387 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 0.000000038 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= -5.91D-11 DEPred=-1.01D-11 R= 5.83D+00 Trust test= 5.83D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.96070386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882621D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 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2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.041640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981721 6.703363 2 9 0 -2.019126 10.795479 2.824707 3 9 0 2.458112 9.483329 0.049526 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084608 11.154927 5.098722 6 7 0 2.103597 10.869116 5.935401 7 7 0 2.711645 12.476444 4.463111 8 7 0 -0.528919 7.361615 6.475422 9 7 0 3.815435 4.270363 11.915543 10 6 0 3.051748 11.688493 5.515756 11 6 0 1.465376 12.105475 4.226609 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387789 8.320201 4.370313 15 6 0 -1.375313 7.097883 3.445199 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201536 7.295839 8.059982 18 6 0 -0.887851 7.036259 7.763463 19 6 0 3.017120 4.742025 11.213144 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089551 6.420097 10.051925 22 6 0 0.857733 5.856860 10.892159 23 6 0 2.035655 5.320764 10.350528 24 6 0 2.253389 5.355764 8.965935 25 6 0 1.296608 5.918274 8.134723 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200299 9.326769 2.029630 28 6 0 1.345775 9.805291 0.735366 29 6 0 0.387846 10.604200 0.126934 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022042 11.722460 5.992459 33 1 0 0.810988 12.491647 3.458171 34 1 0 0.855568 7.946881 5.349865 35 1 0 -2.243422 8.954072 4.123287 36 1 0 -2.739602 7.103060 8.977558 37 1 0 -0.985844 6.854442 10.483509 38 1 0 0.697923 5.836707 11.965259 39 1 0 3.166183 4.940339 8.551264 40 1 0 1.456535 5.940800 7.062118 41 1 0 1.970600 8.710539 2.476550 42 1 0 0.536254 10.961495 -0.886372 43 1 0 -1.537081 11.549961 0.426747 44 1 0 -0.973299 11.057946 4.870497 45 1 0 -0.280343 10.077082 6.175392 46 1 0 -0.495813 6.482832 3.648751 47 1 0 -2.271330 6.491207 3.599228 48 1 0 -1.345528 7.410961 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412416 3.864390 5.493189 2.824619 0.000000 6 N 5.910260 5.165142 6.057195 3.048399 1.349096 7 N 7.602418 5.281118 5.338797 4.407888 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346031 9 N 9.345298 12.619927 13.031489 8.923523 10.065968 10 C 7.191940 5.809732 5.924089 3.986394 2.080445 11 C 6.560655 3.977836 5.030825 3.744489 1.345030 12 C 4.052736 3.006708 5.793418 2.422943 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744721 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299909 9.521808 4.943127 5.870295 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505388 12.141614 7.890482 9.068962 20 C 3.980243 7.582667 9.428238 4.687316 5.980279 21 C 4.700863 8.666021 10.766706 6.000066 6.952086 22 C 6.075454 9.886863 11.544486 6.878650 7.853974 23 C 6.760070 10.151441 11.118276 6.680706 7.907176 24 C 6.290420 9.249842 9.827566 5.533095 7.067651 25 C 4.973107 7.935836 8.912301 4.403713 6.056797 26 C 5.254106 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847051 3.620509 2.355493 4.945423 5.050491 30 C 6.924631 2.347068 3.613778 4.796094 4.634356 31 C 5.592081 1.355991 4.072803 3.683832 3.627740 32 H 7.984316 6.884015 6.540492 4.705182 3.122399 33 H 6.735185 3.359734 4.835479 4.234697 2.133798 34 H 4.082473 4.770200 5.746512 0.978423 3.226003 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211839 10.601493 6.004569 6.788783 37 H 4.427233 8.675062 11.297782 6.503508 7.195615 38 H 6.777359 10.748092 12.584943 7.897611 8.693810 39 H 7.115854 9.693480 9.665385 5.728347 7.407706 40 H 4.910987 7.321461 7.920171 3.569729 5.583939 41 H 6.562220 4.515097 2.593321 2.247236 3.692668 42 H 8.885881 4.508840 2.598926 5.990174 6.013273 43 H 7.365883 2.559652 4.513849 5.766150 5.371838 44 H 4.112574 2.312553 6.123378 3.364487 2.072793 45 H 3.470341 3.842728 6.736313 2.720304 2.045498 46 H 4.222263 4.647414 5.539230 2.601402 5.140877 47 H 3.518837 4.380668 6.627276 3.931908 5.938105 48 H 4.645732 3.477142 4.927388 3.335227 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068408 11.139878 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826960 0.000000 11 C 2.203606 1.321642 5.615922 11.226374 2.086229 12 C 2.429332 3.594723 3.342532 9.958026 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157244 10.328866 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984674 7.994717 2.304952 7.760335 7.305168 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138202 10.270224 6.471681 1.163244 8.984144 20 C 5.559810 7.790014 2.454844 5.389723 6.779431 21 C 6.445886 8.704074 3.724363 4.831495 7.628931 22 C 7.158515 9.412149 4.867716 3.508887 8.229663 23 C 7.090993 9.290986 5.075290 2.592341 8.059494 24 C 6.293141 8.437388 4.238789 3.509739 7.255658 25 C 5.477142 7.648050 2.858158 4.832670 6.575328 26 C 3.964580 4.233876 4.395560 11.256471 4.548122 27 C 4.295327 4.257517 5.159175 11.407780 4.599856 28 C 5.361566 4.785054 6.514159 12.717351 5.413772 29 C 6.062366 5.263818 7.187358 13.814383 6.108312 30 C 5.833137 5.240329 6.663798 13.698328 6.068678 31 C 4.854139 4.745709 5.331746 12.485014 5.339368 32 H 2.100447 2.150474 6.321508 9.521521 1.081604 33 H 3.231117 2.150031 6.100523 12.171416 3.146382 34 H 3.231082 4.974766 1.877823 8.086144 4.341703 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847953 8.886483 3.348828 7.721686 8.157818 37 H 6.807902 9.029038 4.065805 5.637416 8.021768 38 H 7.978737 10.218778 5.828276 3.489238 9.021085 39 H 6.566751 8.585597 4.881135 3.491242 7.400337 40 H 5.096712 7.144563 2.510968 5.648938 6.162135 41 H 4.079313 4.321760 4.904912 10.593072 4.390201 42 H 7.000121 5.970290 8.263760 14.812606 6.916899 43 H 6.638024 5.933151 7.425974 14.616238 6.853799 44 H 3.261437 3.969498 4.054148 10.892012 4.124919 45 H 2.523506 4.200100 2.743277 9.134698 3.759601 46 H 5.587951 6.846485 2.960308 9.582366 6.570374 47 H 6.615420 7.835777 3.473629 10.542389 7.682450 48 H 6.030450 6.810520 4.158382 11.272829 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160558 4.732105 4.781804 3.914735 4.692339 18 C 6.613922 4.330553 4.227248 3.662228 4.346128 19 C 10.268397 8.882165 8.852261 8.889932 9.229545 20 C 7.312349 5.297712 5.226335 4.916486 5.464771 21 C 8.287077 6.321769 6.462867 6.129970 6.764718 22 C 9.156636 7.397732 7.523694 7.324267 7.872982 23 C 9.157506 7.596261 7.556288 7.515288 7.904203 24 C 8.284973 6.770652 6.533833 6.570068 6.832348 25 C 7.320061 5.580442 5.285000 5.210184 5.524697 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784423 4.698678 29 C 4.496915 5.048154 4.346782 5.135737 5.139442 30 C 4.208230 4.366492 3.844374 4.425791 4.667765 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522508 4.802873 5.820032 34 H 4.350572 2.660070 1.921381 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079450 5.685586 5.840669 4.953335 5.698097 37 H 8.528225 6.466930 6.754110 6.299299 7.053280 38 H 9.988651 8.252626 8.483751 8.258398 8.858910 39 H 8.540173 7.240212 6.881393 7.045741 7.166037 40 H 6.785529 5.114563 4.578950 4.582307 4.737120 41 H 3.852732 3.801177 2.722401 3.875239 3.838499 42 H 5.321141 6.093246 5.431090 6.189597 6.110981 43 H 4.874659 5.049287 4.694473 5.099544 5.381283 44 H 2.731125 1.090579 2.193337 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982834 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760357 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716516 10.204962 6.706512 27 C 4.869222 7.215421 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695976 29 C 6.577051 8.976826 8.524916 12.813361 9.496713 30 C 5.864424 8.200839 7.933889 12.644179 9.045525 31 C 4.513502 6.829046 6.574371 11.408200 7.713343 32 H 6.750062 7.912176 7.014555 8.774502 7.084400 33 H 5.677943 7.566266 7.154220 11.183169 8.003301 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942009 37 H 4.824537 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882358 4.631274 2.673415 3.409659 40 H 3.766228 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843387 42 H 7.644923 10.048372 9.604957 13.828766 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082797 4.954849 9.800177 6.064189 45 H 2.556704 3.870138 3.483912 8.044565 4.413733 46 H 2.756316 4.798899 4.170232 8.520044 5.051938 47 H 2.703364 4.533280 4.421760 9.433931 5.597709 48 H 3.435156 5.727177 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969131 9.001202 8.951522 7.851813 6.651566 27 C 8.629581 9.523762 9.272715 8.061650 6.992801 28 C 10.015886 10.908196 10.631946 9.400230 8.358337 29 C 10.781469 11.774893 11.625483 10.447692 9.322470 30 C 10.267537 11.364186 11.378695 10.293606 9.075449 31 C 8.911669 10.034851 10.111946 9.078062 7.825085 32 H 7.842163 8.271950 7.995012 7.245999 6.760611 33 H 9.008457 9.964274 10.021276 9.128900 8.081782 34 H 5.033259 5.923277 5.770245 4.663020 3.473499 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177815 8.955692 8.572884 7.310718 6.345544 42 H 11.860113 12.841123 12.662305 11.464760 10.363029 43 H 11.002495 12.152011 12.249439 11.209526 9.957840 44 H 7.009840 8.164826 8.485270 7.726513 6.497990 45 H 5.332678 6.430659 6.739300 6.041338 4.860189 46 H 6.416356 7.395329 7.257586 6.091046 4.863686 47 H 6.811939 7.961173 8.093214 7.110827 5.799065 48 H 7.819025 8.911515 8.890395 7.765936 6.489642 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422691 6.202819 6.990156 7.062978 33 H 3.023752 3.494102 3.862147 3.852097 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272824 9.075224 10.448457 11.099836 10.460968 38 H 9.976801 10.542753 11.928113 12.766013 12.310996 39 H 8.078121 8.101677 9.384557 10.524629 10.513304 40 H 5.842185 6.070945 7.414469 8.425329 8.267201 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685964 4.787274 5.492697 5.259215 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665281 3.207410 3.967531 4.284915 3.887967 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969354 4.922946 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828067 8.716047 8.491595 5.176624 5.218849 37 H 9.081391 8.303375 9.184882 5.562241 6.814864 38 H 10.966962 9.020321 10.801461 6.945583 8.936778 39 H 9.376423 7.299119 9.407911 4.962579 8.061070 40 H 7.075005 6.415106 7.504583 2.705057 5.604125 41 H 3.371173 5.063763 4.074930 3.175280 4.530897 42 H 3.392059 7.749071 4.614315 6.934011 6.070670 43 H 2.137670 7.868339 3.948384 6.553170 4.571866 44 H 2.794452 5.162732 2.689580 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551381 3.053845 46 H 4.260978 7.304634 6.152228 2.619820 3.063715 47 H 4.434543 8.526435 6.747286 3.867972 2.518158 48 H 3.081186 7.766450 5.620253 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324945 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303759 4.963535 4.307103 0.000000 40 H 4.756819 4.301845 4.962572 2.478179 0.000000 41 H 8.187374 8.734818 9.995710 7.248860 5.381742 42 H 11.086743 12.184370 13.836691 11.499557 9.446311 43 H 9.712741 11.112615 13.068044 11.481096 9.189808 44 H 5.968995 7.012525 8.966046 8.252785 6.073918 45 H 4.769160 5.426141 7.242951 6.626419 4.572948 46 H 5.815106 6.862372 8.426553 6.310636 3.969451 47 H 5.433238 7.012685 8.901422 7.516276 5.117767 48 H 6.732368 8.112310 9.908608 8.019874 5.635961 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506311 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524192 6.456851 6.094369 4.759446 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190040 4.588579 4.421625 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594928299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050954049 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2301 216. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2758. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000345 -0.000003063 -0.000001941 2 9 -0.000000495 -0.000001504 -0.000000878 3 9 0.000002210 0.000002850 0.000001373 4 8 0.000000655 0.000000802 0.000000433 5 7 -0.000001980 0.000000742 0.000001033 6 7 -0.000002360 0.000001424 0.000001348 7 7 -0.000002821 0.000002299 0.000002049 8 7 0.000000424 -0.000000979 -0.000000616 9 7 0.000000050 0.000001735 0.000001139 10 6 -0.000002752 0.000002264 0.000002219 11 6 -0.000002527 0.000001075 0.000001225 12 6 -0.000001348 -0.000000183 0.000000115 13 6 0.000000080 -0.000000151 -0.000000098 14 6 0.000000835 -0.000001180 -0.000001077 15 6 0.000002309 -0.000001124 -0.000001275 16 6 0.000000413 -0.000001735 -0.000001084 17 6 -0.000000270 -0.000002713 -0.000001650 18 6 0.000000026 -0.000001490 -0.000001012 19 6 0.000000136 0.000001159 0.000000876 20 6 -0.000000044 -0.000000769 -0.000000612 21 6 -0.000000764 -0.000001263 -0.000000683 22 6 -0.000000930 -0.000000522 -0.000000156 23 6 0.000000051 0.000000503 0.000000282 24 6 0.000000763 0.000000999 0.000000346 25 6 0.000000669 0.000000380 0.000000040 26 6 0.000000583 0.000000260 0.000000016 27 6 0.000001162 0.000001389 0.000000703 28 6 0.000001556 0.000001787 0.000000754 29 6 0.000001187 0.000001060 0.000000437 30 6 0.000000469 -0.000000049 -0.000000092 31 6 0.000000264 -0.000000443 -0.000000383 32 1 -0.000003015 0.000003062 0.000002696 33 1 -0.000002263 0.000000808 0.000001025 34 1 0.000000560 0.000000494 0.000000105 35 1 0.000000391 -0.000001967 -0.000001360 36 1 -0.000000787 -0.000003293 -0.000002002 37 1 -0.000001368 -0.000002134 -0.000001048 38 1 -0.000001327 -0.000000961 -0.000000286 39 1 0.000001383 0.000001848 0.000000902 40 1 0.000001346 0.000000659 0.000000177 41 1 0.000001512 0.000001975 0.000000954 42 1 0.000001462 0.000001389 0.000000568 43 1 0.000000219 -0.000000641 -0.000000463 44 1 -0.000001837 -0.000001041 -0.000000190 45 1 -0.000001729 -0.000000677 -0.000000087 46 1 0.000002785 -0.000000361 -0.000000844 47 1 0.000002796 -0.000001866 -0.000001836 48 1 0.000002667 -0.000000852 -0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000043 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= 6.32D-11 DEPred=-1.04D-11 R=-6.07D+00 Trust test=-6.07D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.41576097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882629D-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 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91428 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 -0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 -0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83546 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09610 D14 -1.55950 -0.00000 0.00000 -0.00001 -0.00001 -1.55951 D15 2.58407 -0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53484 -0.00000 0.00000 -0.00001 -0.00001 0.53484 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66616 D19 -2.71537 -0.00000 0.00000 -0.00001 -0.00001 -2.71539 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00868 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 -3.13816 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-0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-1.160960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981721 6.703364 2 9 0 -2.019123 10.795489 2.824710 3 9 0 2.458098 9.483310 0.049516 4 8 0 1.048857 8.394396 4.501522 5 7 0 1.084616 11.154928 5.098720 6 7 0 2.103601 10.869118 5.935406 7 7 0 2.711662 12.476430 4.463104 8 7 0 -0.528919 7.361621 6.475425 9 7 0 3.815436 4.270367 11.915547 10 6 0 3.051758 11.688486 5.515757 11 6 0 1.465392 12.105466 4.226600 12 6 0 -0.144987 10.402899 5.142850 13 6 0 -0.085087 9.167216 4.201970 14 6 0 -1.387789 8.320208 4.370317 15 6 0 -1.375319 7.097890 3.445202 16 6 0 -1.519083 7.872607 5.797879 17 6 0 -2.201538 7.295836 8.059982 18 6 0 -0.887852 7.036260 7.763465 19 6 0 3.017121 4.742029 11.213147 20 6 0 0.112477 6.452950 8.663846 21 6 0 -0.089571 6.420060 10.051923 22 6 0 0.857714 5.856824 10.892157 23 6 0 2.035656 5.320767 10.350531 24 6 0 2.253408 5.355805 8.965942 25 6 0 1.296626 5.918313 8.134729 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200293 9.326762 2.029626 28 6 0 1.345766 9.805280 0.735359 29 6 0 0.387838 10.604191 0.126928 30 6 0 -0.755481 10.928778 0.851345 31 6 0 -0.898598 10.448958 2.144233 32 1 0 4.022049 11.722452 5.992464 33 1 0 0.811009 12.491635 3.458157 34 1 0 0.855568 7.946885 5.349864 35 1 0 -2.243422 8.954080 4.123292 36 1 0 -2.739606 7.103056 8.977556 37 1 0 -0.985879 6.854374 10.483506 38 1 0 0.697889 5.836641 11.965254 39 1 0 3.166217 4.940410 8.551273 40 1 0 1.456569 5.940867 7.062127 41 1 0 1.970592 8.710530 2.476544 42 1 0 0.536244 10.961483 -0.886379 43 1 0 -1.537084 11.549962 0.426747 44 1 0 -0.973292 11.057954 4.870498 45 1 0 -0.280337 10.077087 6.175392 46 1 0 -0.495818 6.482838 3.648750 47 1 0 -2.271335 6.491214 3.599234 48 1 0 -1.345538 7.410968 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890322 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623643 4.241397 4.795003 0.000000 5 N 5.412424 3.864390 5.493197 2.824616 0.000000 6 N 5.910264 5.165143 6.057213 3.048401 1.349096 7 N 7.602426 5.281120 5.338803 4.407879 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346031 9 N 9.345300 12.619929 13.031494 8.923527 10.065966 10 C 7.191946 5.809734 5.924105 3.986391 2.080445 11 C 6.560664 3.977836 5.030825 3.744478 1.345030 12 C 4.052744 3.006707 5.793422 2.422942 1.442018 13 C 4.016829 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441304 3.831317 15 C 3.744717 3.804173 5.649424 2.945059 5.024435 16 C 1.735699 4.199168 7.173285 2.923547 4.247553 17 C 1.715163 6.299914 9.521807 4.943130 5.870303 18 C 2.541923 6.308953 8.757194 4.029348 5.287241 19 C 8.184716 11.505390 12.141619 7.890485 9.068961 20 C 3.980243 7.582669 9.428239 4.687319 5.980282 21 C 4.700862 8.666035 10.766720 6.000081 6.952116 22 C 6.075454 9.886875 11.544501 6.878664 7.853999 23 C 6.760071 10.151443 11.118279 6.680709 7.907176 24 C 6.290423 9.249833 9.827555 5.533084 7.067624 25 C 4.973110 7.935827 8.912289 4.403700 6.056768 26 C 5.254108 2.376366 3.627589 2.356926 2.961221 27 C 6.423441 3.626838 2.351045 2.646226 3.574200 28 C 7.602111 4.082693 1.345856 4.032708 4.574786 29 C 7.847051 3.620508 2.355493 4.945423 5.050497 30 C 6.924632 2.347068 3.613778 4.796094 4.634360 31 C 5.592084 1.355991 4.072803 3.683832 3.627743 32 H 7.984320 6.884017 6.540514 4.705181 3.122399 33 H 6.735197 3.359734 4.835468 4.234684 2.133798 34 H 4.082475 4.770199 5.746512 0.978423 3.226000 35 H 2.858042 2.264379 6.243398 3.360864 4.107435 36 H 2.451462 7.211843 10.601492 6.004573 6.788793 37 H 4.427231 8.675087 11.297806 6.503534 7.195668 38 H 6.777357 10.748111 12.584965 7.897632 8.693850 39 H 7.115857 9.693463 9.665363 5.728326 7.407659 40 H 4.910992 7.321441 7.920144 3.569697 5.583883 41 H 6.562219 4.515097 2.593322 2.247236 3.692673 42 H 8.885881 4.508840 2.598926 5.990174 6.013280 43 H 7.365885 2.559652 4.513849 5.766150 5.371843 44 H 4.112584 2.312553 6.123383 3.364487 2.072794 45 H 3.470350 3.842727 6.736316 2.720303 2.045497 46 H 4.222260 4.647414 5.539218 2.601403 5.140875 47 H 3.518828 4.380671 6.627268 3.931909 5.938104 48 H 4.645727 3.477142 4.927381 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418632 6.380601 0.000000 9 N 9.068405 11.139870 7.617362 0.000000 10 C 1.321541 1.358160 5.697716 9.826953 0.000000 11 C 2.203607 1.321642 5.615919 11.226369 2.086229 12 C 2.429331 3.594722 3.342534 9.958028 3.465684 13 C 3.269805 4.340610 2.936964 9.934409 4.233514 14 C 4.597417 5.838518 2.467393 10.020243 5.689192 15 C 5.703170 6.831415 3.157245 10.328870 6.705205 16 C 4.703385 6.393436 1.304071 8.880264 5.960966 17 C 5.984679 7.994725 2.304951 7.760336 7.305174 18 C 5.194361 7.310564 1.376132 6.856446 6.497378 19 C 8.138199 10.270217 6.471683 1.163244 8.984137 20 C 5.559810 7.790014 2.454844 5.389724 6.779430 21 C 6.445916 8.704105 3.724366 4.831495 7.628962 22 C 7.158541 9.412175 4.867719 3.508887 8.229689 23 C 7.090991 9.290980 5.075291 2.592341 8.059489 24 C 6.293108 8.437349 4.238788 3.509740 7.255618 25 C 5.477107 7.648011 2.858154 4.832671 6.575287 26 C 3.964587 4.233876 4.395561 11.256474 4.548127 27 C 4.295340 4.257518 5.159175 11.407784 4.599867 28 C 5.361581 4.785060 6.514159 12.717355 5.413786 29 C 6.062379 5.263825 7.187358 13.814387 6.108326 30 C 5.833145 5.240335 6.663799 13.698331 6.068687 31 C 4.854144 4.745712 5.331747 12.485017 5.339374 32 H 2.100447 2.150474 6.321503 9.521511 1.081605 33 H 3.231117 2.150031 6.100521 12.171412 3.146382 34 H 3.231081 4.974757 1.877825 8.086148 4.341699 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847960 8.886493 3.348829 7.721689 8.157825 37 H 6.807956 9.029096 4.065812 5.637416 8.021825 38 H 7.978779 10.218823 5.828280 3.489238 9.021131 39 H 6.566695 8.585531 4.881131 3.491243 7.400270 40 H 5.096647 7.144493 2.510961 5.648938 6.162063 41 H 4.079327 4.321760 4.904911 10.593076 4.390211 42 H 7.000135 5.970300 8.263760 14.812610 6.916913 43 H 6.638031 5.933158 7.425975 14.616241 6.853808 44 H 3.261435 3.969501 4.054150 10.892013 4.124919 45 H 2.523502 4.200100 2.743277 9.134699 3.759598 46 H 5.587953 6.846477 2.960312 9.582373 6.570371 47 H 6.615421 7.835773 3.473628 10.542391 7.682448 48 H 6.030456 6.810518 4.158385 11.272835 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412311 2.952894 2.505850 1.501839 2.481117 17 C 7.160567 4.732114 4.781807 3.914735 4.692336 18 C 6.613926 4.330558 4.227252 3.662229 4.346127 19 C 10.268393 8.882167 8.852264 8.889934 9.229549 20 C 7.312350 5.297716 5.226338 4.916487 5.464772 21 C 8.287107 6.321795 6.462882 6.129975 6.764715 22 C 9.156661 7.397753 7.523708 7.324271 7.872981 23 C 9.157503 7.596263 7.556291 7.515290 7.904207 24 C 8.284941 6.770635 6.533823 6.570067 6.832356 25 C 7.320028 5.580422 5.284988 5.210181 5.524704 26 C 3.187386 2.502704 1.520221 2.534737 3.001853 27 C 3.552206 3.558091 2.529177 3.631825 3.688564 28 C 4.182575 4.690998 3.804189 4.784420 4.698671 29 C 4.496917 5.048157 4.346782 5.135735 5.139436 30 C 4.208233 4.366494 3.844374 4.425790 4.667761 31 C 3.559314 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157874 6.593404 7.550278 33 H 1.080671 2.848672 3.522500 4.802869 5.820024 34 H 4.350563 2.660070 1.921380 2.476194 3.053750 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079461 5.685595 5.840672 4.953335 5.698092 37 H 8.528280 6.466973 6.754137 6.299308 7.053275 38 H 9.988693 8.252658 8.483771 8.258404 8.858907 39 H 8.540118 7.240180 6.881374 7.045737 7.166047 40 H 6.785468 5.114523 4.578923 4.582301 4.737134 41 H 3.852727 3.801180 2.722402 3.875235 3.838492 42 H 5.321144 6.093249 5.431090 6.189595 6.110975 43 H 4.874662 5.049288 4.694473 5.099543 5.381281 44 H 2.731130 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982825 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610506 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717022 3.032362 2.500799 3.716956 1.403091 22 C 5.971952 4.410328 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942776 3.759972 2.451512 2.424577 25 C 4.148295 3.760360 2.481851 3.717580 1.402858 26 C 3.850556 6.217561 5.716518 10.204965 6.706515 27 C 4.869221 7.215421 6.517950 10.423901 7.311294 28 C 6.129575 8.516500 7.877233 11.756444 8.695977 29 C 6.577050 8.976826 8.524917 12.813365 9.496715 30 C 5.864424 8.200841 7.933891 12.644182 9.045527 31 C 4.513504 6.829049 6.574374 11.408202 7.713345 32 H 6.750061 7.912180 7.014554 8.774492 7.084397 33 H 5.677944 7.566277 7.154224 11.183166 8.003303 34 H 2.417686 4.136967 3.113554 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824542 2.747032 2.727877 4.584581 2.163028 38 H 6.862699 5.078098 4.648515 2.672579 3.409082 39 H 6.175030 5.882363 4.631274 2.673416 3.409659 40 H 3.766225 4.026587 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239023 9.652588 6.843388 42 H 7.644922 10.048372 9.604958 13.828770 10.569448 43 H 6.509403 8.763867 8.638429 13.543824 9.826005 44 H 3.362196 5.082806 4.954854 9.800178 6.064193 45 H 2.556706 3.870148 3.483918 8.044567 4.413737 46 H 2.756317 4.798896 4.170233 8.520050 5.051940 47 H 2.703362 4.533272 4.421755 9.433933 5.597706 48 H 3.435156 5.727173 5.397663 10.191043 6.503887 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969146 9.001215 8.951525 7.851804 6.651554 27 C 8.629596 9.523775 9.272718 8.061640 6.992789 28 C 10.015901 10.908210 10.631949 9.400220 8.358326 29 C 10.781484 11.774907 11.625486 10.447683 9.322458 30 C 10.267552 11.364199 11.378698 10.293596 9.075439 31 C 8.911684 10.034864 10.111949 9.078053 7.825075 32 H 7.842193 8.271977 7.995004 7.245955 6.760567 33 H 9.008486 9.964299 10.021274 9.128871 8.081752 34 H 5.033273 5.923290 5.770249 4.663011 3.473487 35 H 6.797721 8.063968 8.383912 7.524648 6.151378 36 H 2.939972 4.261396 5.278706 5.289916 4.290122 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177829 8.955706 8.572887 7.310708 6.345531 42 H 11.860127 12.841137 12.662308 11.464750 10.363018 43 H 11.002509 12.152024 12.249442 11.209517 9.957830 44 H 7.009864 8.164846 8.485272 7.726497 6.497972 45 H 5.332705 6.430681 6.739302 6.041319 4.860167 46 H 6.416354 7.395329 7.257591 6.091057 4.863697 47 H 6.811927 7.961163 8.093215 7.110837 5.799076 48 H 7.819024 8.911516 8.890400 7.765944 6.489649 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515600 5.422704 6.202837 6.990172 7.062989 33 H 3.023742 3.494090 3.862136 3.852091 3.419340 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271920 8.291044 9.587809 10.018606 9.198272 37 H 8.272850 9.075249 10.448482 11.099862 10.460993 38 H 9.976821 10.542774 11.928134 12.766034 12.311016 39 H 8.078102 8.101656 9.384536 10.524609 10.513285 40 H 5.842160 6.070918 7.414443 8.425305 8.267179 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973922 4.903733 4.955808 4.027124 45 H 3.453105 4.465717 5.684369 6.108045 5.412635 46 H 3.330244 3.685954 4.787264 5.492688 5.259209 47 H 4.009711 4.749337 5.680513 6.003723 5.435134 48 H 2.665280 3.207405 3.967525 4.284909 3.887963 31 32 33 34 35 31 C 0.000000 32 H 6.375220 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969350 4.922936 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828070 8.716053 8.491609 5.176627 5.218848 37 H 9.081416 8.303432 9.184936 5.562264 6.814874 38 H 10.966982 9.020368 10.801502 6.945601 8.936784 39 H 9.376405 7.299044 9.407860 4.962561 8.061065 40 H 7.074982 6.415029 7.504526 2.705024 5.604118 41 H 3.371173 5.063777 4.074917 3.175279 4.530895 42 H 3.392059 7.749089 4.614310 6.934010 6.070668 43 H 2.137670 7.868349 3.948384 6.553170 4.571866 44 H 2.794455 5.162732 2.689588 3.640504 2.568624 45 H 4.095214 4.609904 3.795319 2.551380 3.053844 46 H 4.260974 7.304633 6.152216 2.619822 3.063714 47 H 4.434543 8.526434 6.747281 3.867972 2.518159 48 H 3.081184 7.766455 5.620244 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324927 0.000000 38 H 4.727210 2.463013 0.000000 39 H 6.303769 4.963535 4.307103 0.000000 40 H 4.756830 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734842 9.995731 7.248839 5.381712 42 H 11.086743 12.184395 13.836712 11.499537 9.446287 43 H 9.712743 11.112640 13.068064 11.481078 9.189787 44 H 5.969004 7.012567 8.966076 8.252756 6.073882 45 H 4.769171 5.426188 7.242984 6.626387 4.572905 46 H 5.815103 6.862367 8.426550 6.310651 3.969470 47 H 5.433229 7.012665 8.901407 7.516293 5.117790 48 H 6.732363 8.112308 9.908608 8.019884 5.635972 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952281 4.506313 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524182 6.456842 6.094365 4.759446 4.398747 47 H 4.917290 6.927231 6.016206 4.914889 4.843464 48 H 3.562541 5.190033 4.588576 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592399775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048425658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2257 855. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000117 -0.000003134 -0.000001993 2 9 -0.000000459 -0.000001528 -0.000000883 3 9 0.000002190 0.000002871 0.000001370 4 8 0.000000637 0.000000792 0.000000309 5 7 -0.000002137 0.000000678 0.000000808 6 7 -0.000002196 0.000001433 0.000001531 7 7 -0.000002855 0.000002164 0.000002128 8 7 0.000000431 -0.000000894 -0.000000782 9 7 0.000000004 0.000001788 0.000001095 10 6 -0.000002746 0.000002381 0.000002027 11 6 -0.000002235 0.000001348 0.000001418 12 6 -0.000001530 -0.000000528 0.000000070 13 6 0.000000233 -0.000000084 -0.000000125 14 6 0.000000727 -0.000001368 -0.000000925 15 6 0.000002397 -0.000001038 -0.000001181 16 6 0.000000336 -0.000001572 -0.000001241 17 6 -0.000000527 -0.000002641 -0.000001652 18 6 -0.000000040 -0.000001490 -0.000000936 19 6 0.000000043 0.000001171 0.000000778 20 6 0.000000020 -0.000000846 -0.000000416 21 6 -0.000000754 -0.000001221 -0.000000636 22 6 -0.000000614 -0.000000639 -0.000000262 23 6 -0.000000088 0.000000584 0.000000339 24 6 0.000000764 0.000000957 0.000000523 25 6 0.000000785 0.000000258 0.000000051 26 6 0.000000499 0.000000304 0.000000111 27 6 0.000001298 0.000001414 0.000000569 28 6 0.000001531 0.000001757 0.000000870 29 6 0.000001201 0.000001077 0.000000420 30 6 0.000000558 -0.000000057 -0.000000210 31 6 0.000000137 -0.000000404 -0.000000254 32 1 -0.000003075 0.000003066 0.000002652 33 1 -0.000002315 0.000000775 0.000001026 34 1 0.000000552 0.000000442 0.000000263 35 1 0.000000363 -0.000001947 -0.000001357 36 1 -0.000000705 -0.000003335 -0.000001981 37 1 -0.000001379 -0.000002061 -0.000001063 38 1 -0.000001321 -0.000000915 -0.000000323 39 1 0.000001328 0.000001822 0.000000901 40 1 0.000001304 0.000000652 0.000000090 41 1 0.000001503 0.000001978 0.000000947 42 1 0.000001448 0.000001389 0.000000592 43 1 0.000000213 -0.000000644 -0.000000471 44 1 -0.000001855 -0.000000977 -0.000000307 45 1 -0.000001740 -0.000000651 -0.000000003 46 1 0.000002743 -0.000000370 -0.000000867 47 1 0.000002773 -0.000001897 -0.000001858 48 1 0.000002667 -0.000000859 -0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000041 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= -2.27D-11 DEPred=-1.16D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.38845988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882621D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.189618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981721 6.703363 2 9 0 -2.019126 10.795479 2.824707 3 9 0 2.458112 9.483329 0.049526 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084608 11.154927 5.098722 6 7 0 2.103597 10.869116 5.935401 7 7 0 2.711645 12.476444 4.463111 8 7 0 -0.528919 7.361615 6.475422 9 7 0 3.815435 4.270363 11.915543 10 6 0 3.051748 11.688493 5.515756 11 6 0 1.465376 12.105475 4.226609 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387789 8.320201 4.370313 15 6 0 -1.375313 7.097883 3.445199 16 6 0 -1.519084 7.872601 5.797876 17 6 0 -2.201536 7.295839 8.059982 18 6 0 -0.887851 7.036259 7.763463 19 6 0 3.017120 4.742025 11.213144 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089551 6.420097 10.051925 22 6 0 0.857733 5.856861 10.892159 23 6 0 2.035655 5.320764 10.350528 24 6 0 2.253389 5.355764 8.965935 25 6 0 1.296608 5.918273 8.134723 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200299 9.326769 2.029630 28 6 0 1.345775 9.805291 0.735366 29 6 0 0.387846 10.604200 0.126934 30 6 0 -0.755477 10.928779 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022042 11.722460 5.992459 33 1 0 0.810988 12.491648 3.458172 34 1 0 0.855568 7.946881 5.349865 35 1 0 -2.243422 8.954072 4.123287 36 1 0 -2.739602 7.103060 8.977558 37 1 0 -0.985843 6.854443 10.483509 38 1 0 0.697924 5.836708 11.965259 39 1 0 3.166182 4.940338 8.551264 40 1 0 1.456535 5.940799 7.062118 41 1 0 1.970600 8.710540 2.476550 42 1 0 0.536254 10.961495 -0.886372 43 1 0 -1.537081 11.549961 0.426747 44 1 0 -0.973299 11.057946 4.870497 45 1 0 -0.280343 10.077082 6.175392 46 1 0 -0.495813 6.482832 3.648751 47 1 0 -2.271330 6.491207 3.599227 48 1 0 -1.345528 7.410961 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412416 3.864390 5.493189 2.824619 0.000000 6 N 5.910260 5.165142 6.057195 3.048399 1.349096 7 N 7.602418 5.281118 5.338797 4.407888 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346031 9 N 9.345298 12.619927 13.031489 8.923524 10.065967 10 C 7.191941 5.809732 5.924088 3.986394 2.080445 11 C 6.560655 3.977836 5.030825 3.744489 1.345030 12 C 4.052736 3.006708 5.793418 2.422943 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744721 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299909 9.521808 4.943127 5.870295 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505388 12.141615 7.890482 9.068962 20 C 3.980243 7.582667 9.428238 4.687316 5.980279 21 C 4.700863 8.666021 10.766706 6.000065 6.952085 22 C 6.075454 9.886863 11.544486 6.878650 7.853973 23 C 6.760070 10.151441 11.118276 6.680706 7.907176 24 C 6.290420 9.249842 9.827566 5.533095 7.067651 25 C 4.973107 7.935836 8.912301 4.403713 6.056797 26 C 5.254106 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574195 28 C 7.602112 4.082693 1.345856 4.032708 4.574779 29 C 7.847051 3.620509 2.355493 4.945423 5.050490 30 C 6.924631 2.347068 3.613778 4.796094 4.634356 31 C 5.592081 1.355991 4.072803 3.683832 3.627740 32 H 7.984316 6.884015 6.540492 4.705182 3.122399 33 H 6.735185 3.359734 4.835480 4.234697 2.133798 34 H 4.082473 4.770200 5.746513 0.978423 3.226003 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211839 10.601493 6.004569 6.788783 37 H 4.427233 8.675062 11.297781 6.503508 7.195614 38 H 6.777359 10.748092 12.584943 7.897611 8.693809 39 H 7.115854 9.693480 9.665385 5.728347 7.407707 40 H 4.910987 7.321461 7.920171 3.569730 5.583940 41 H 6.562221 4.515097 2.593321 2.247236 3.692668 42 H 8.885881 4.508840 2.598926 5.990174 6.013273 43 H 7.365884 2.559652 4.513849 5.766150 5.371838 44 H 4.112574 2.312553 6.123378 3.364487 2.072793 45 H 3.470341 3.842728 6.736313 2.720304 2.045498 46 H 4.222263 4.647414 5.539230 2.601402 5.140878 47 H 3.518837 4.380668 6.627277 3.931908 5.938105 48 H 4.645732 3.477142 4.927389 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068408 11.139878 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826960 0.000000 11 C 2.203606 1.321642 5.615922 11.226374 2.086229 12 C 2.429332 3.594723 3.342532 9.958026 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157244 10.328866 6.705205 16 C 4.703385 6.393437 1.304071 8.880263 5.960967 17 C 5.984674 7.994717 2.304952 7.760335 7.305168 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138202 10.270224 6.471681 1.163244 8.984144 20 C 5.559810 7.790014 2.454844 5.389723 6.779431 21 C 6.445885 8.704073 3.724363 4.831495 7.628931 22 C 7.158514 9.412148 4.867716 3.508887 8.229662 23 C 7.090992 9.290986 5.075290 2.592341 8.059494 24 C 6.293141 8.437388 4.238789 3.509740 7.255658 25 C 5.477142 7.648050 2.858158 4.832670 6.575328 26 C 3.964580 4.233876 4.395560 11.256471 4.548122 27 C 4.295326 4.257517 5.159175 11.407780 4.599856 28 C 5.361566 4.785054 6.514159 12.717351 5.413772 29 C 6.062366 5.263818 7.187358 13.814383 6.108312 30 C 5.833136 5.240329 6.663798 13.698328 6.068678 31 C 4.854139 4.745709 5.331746 12.485014 5.339368 32 H 2.100447 2.150474 6.321508 9.521521 1.081604 33 H 3.231117 2.150031 6.100523 12.171416 3.146382 34 H 3.231081 4.974766 1.877823 8.086144 4.341703 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847954 8.886483 3.348828 7.721686 8.157818 37 H 6.807901 9.029037 4.065805 5.637417 8.021767 38 H 7.978736 10.218777 5.828276 3.489238 9.021085 39 H 6.566752 8.585598 4.881135 3.491242 7.400337 40 H 5.096713 7.144564 2.510968 5.648938 6.162136 41 H 4.079313 4.321760 4.904912 10.593072 4.390201 42 H 7.000121 5.970290 8.263760 14.812606 6.916898 43 H 6.638024 5.933151 7.425974 14.616238 6.853799 44 H 3.261437 3.969498 4.054148 10.892012 4.124919 45 H 2.523506 4.200100 2.743277 9.134698 3.759601 46 H 5.587951 6.846485 2.960308 9.582366 6.570374 47 H 6.615420 7.835777 3.473629 10.542389 7.682450 48 H 6.030450 6.810520 4.158382 11.272829 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160558 4.732105 4.781804 3.914735 4.692339 18 C 6.613922 4.330552 4.227248 3.662228 4.346128 19 C 10.268397 8.882165 8.852262 8.889932 9.229545 20 C 7.312348 5.297712 5.226335 4.916486 5.464771 21 C 8.287076 6.321769 6.462866 6.129970 6.764718 22 C 9.156635 7.397731 7.523694 7.324267 7.872982 23 C 9.157506 7.596261 7.556288 7.515288 7.904203 24 C 8.284973 6.770652 6.533833 6.570068 6.832348 25 C 7.320062 5.580442 5.285001 5.210184 5.524697 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784423 4.698678 29 C 4.496915 5.048154 4.346782 5.135738 5.139442 30 C 4.208230 4.366492 3.844374 4.425791 4.667765 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522508 4.802873 5.820032 34 H 4.350572 2.660070 1.921381 2.476194 3.053748 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079450 5.685586 5.840669 4.953335 5.698097 37 H 8.528224 6.466929 6.754110 6.299299 7.053280 38 H 9.988650 8.252625 8.483751 8.258398 8.858911 39 H 8.540174 7.240212 6.881393 7.045741 7.166037 40 H 6.785530 5.114564 4.578950 4.582307 4.737120 41 H 3.852733 3.801177 2.722401 3.875239 3.838499 42 H 5.321141 6.093246 5.431090 6.189597 6.110981 43 H 4.874659 5.049287 4.694473 5.099544 5.381283 44 H 2.731125 1.090579 2.193336 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982834 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716516 10.204962 6.706512 27 C 4.869222 7.215421 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695976 29 C 6.577051 8.976826 8.524916 12.813361 9.496713 30 C 5.864424 8.200839 7.933889 12.644179 9.045525 31 C 4.513502 6.829046 6.574371 11.408200 7.713343 32 H 6.750062 7.912176 7.014555 8.774502 7.084400 33 H 5.677943 7.566266 7.154220 11.183169 8.003301 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942009 37 H 4.824536 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112159 6.239023 9.652584 6.843387 42 H 7.644923 10.048372 9.604957 13.828766 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082797 4.954849 9.800177 6.064189 45 H 2.556704 3.870138 3.483912 8.044565 4.413733 46 H 2.756316 4.798899 4.170232 8.520044 5.051938 47 H 2.703364 4.533280 4.421760 9.433932 5.597709 48 H 3.435156 5.727177 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969131 9.001201 8.951522 7.851813 6.651566 27 C 8.629581 9.523761 9.272715 8.061650 6.992802 28 C 10.015886 10.908196 10.631946 9.400230 8.358338 29 C 10.781469 11.774893 11.625483 10.447692 9.322470 30 C 10.267537 11.364186 11.378695 10.293606 9.075450 31 C 8.911669 10.034850 10.111946 9.078063 7.825085 32 H 7.842162 8.271950 7.995012 7.246000 6.760611 33 H 9.008456 9.964274 10.021276 9.128900 8.081782 34 H 5.033259 5.923277 5.770245 4.663020 3.473500 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177815 8.955692 8.572884 7.310719 6.345544 42 H 11.860113 12.841123 12.662305 11.464760 10.363029 43 H 11.002495 12.152011 12.249439 11.209526 9.957840 44 H 7.009840 8.164826 8.485270 7.726513 6.497991 45 H 5.332677 6.430659 6.739300 6.041339 4.860189 46 H 6.416356 7.395329 7.257586 6.091046 4.863686 47 H 6.811940 7.961173 8.093214 7.110827 5.799065 48 H 7.819025 8.911515 8.890396 7.765936 6.489642 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422691 6.202819 6.990155 7.062978 33 H 3.023753 3.494102 3.862147 3.852097 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272824 9.075224 10.448457 11.099836 10.460967 38 H 9.976800 10.542752 11.928112 12.766012 12.310996 39 H 8.078122 8.101678 9.384557 10.524629 10.513304 40 H 5.842186 6.070946 7.414469 8.425330 8.267201 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685964 4.787274 5.492697 5.259215 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665281 3.207410 3.967531 4.284915 3.887967 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969354 4.922946 0.000000 35 H 2.821327 7.100268 4.720831 3.481762 0.000000 36 H 7.828067 8.716048 8.491595 5.176624 5.218849 37 H 9.081390 8.303374 9.184881 5.562241 6.814864 38 H 10.966961 9.020320 10.801460 6.945583 8.936778 39 H 9.376424 7.299119 9.407912 4.962579 8.061070 40 H 7.075005 6.415106 7.504584 2.705057 5.604125 41 H 3.371173 5.063763 4.074931 3.175281 4.530897 42 H 3.392059 7.749071 4.614315 6.934011 6.070670 43 H 2.137671 7.868338 3.948384 6.553170 4.571866 44 H 2.794452 5.162732 2.689580 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551381 3.053845 46 H 4.260978 7.304634 6.152229 2.619821 3.063715 47 H 4.434543 8.526435 6.747286 3.867972 2.518158 48 H 3.081186 7.766450 5.620253 3.720715 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324945 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303759 4.963536 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187374 8.734818 9.995709 7.248861 5.381743 42 H 11.086743 12.184369 13.836690 11.499557 9.446311 43 H 9.712741 11.112615 13.068043 11.481096 9.189808 44 H 5.968995 7.012525 8.966045 8.252786 6.073918 45 H 4.769160 5.426141 7.242951 6.626420 4.572949 46 H 5.815106 6.862372 8.426553 6.310637 3.969450 47 H 5.433238 7.012685 8.901422 7.516276 5.117767 48 H 6.732368 8.112310 9.908609 8.019874 5.635961 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506311 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524192 6.456851 6.094369 4.759446 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190040 4.588579 4.421625 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594870649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050896398 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2107 1194. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2078 335. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000340 -0.000003063 -0.000001942 2 9 -0.000000495 -0.000001504 -0.000000879 3 9 0.000002212 0.000002849 0.000001372 4 8 0.000000652 0.000000802 0.000000438 5 7 -0.000001962 0.000000741 0.000001046 6 7 -0.000002377 0.000001430 0.000001331 7 7 -0.000002811 0.000002310 0.000002039 8 7 0.000000429 -0.000000972 -0.000000643 9 7 0.000000121 0.000001692 0.000001202 10 6 -0.000002753 0.000002253 0.000002235 11 6 -0.000002553 0.000001060 0.000001224 12 6 -0.000001338 -0.000000166 0.000000117 13 6 0.000000073 -0.000000153 -0.000000099 14 6 0.000000839 -0.000001174 -0.000001078 15 6 0.000002306 -0.000001126 -0.000001277 16 6 0.000000408 -0.000001741 -0.000001079 17 6 -0.000000289 -0.000002707 -0.000001649 18 6 0.000000014 -0.000001486 -0.000001015 19 6 -0.000000219 0.000001371 0.000000564 20 6 -0.000000039 -0.000000767 -0.000000625 21 6 -0.000000751 -0.000001282 -0.000000595 22 6 -0.000000734 -0.000000615 -0.000000222 23 6 0.000000189 0.000000424 0.000000395 24 6 0.000000746 0.000000983 0.000000577 25 6 0.000000745 0.000000345 0.000000037 26 6 0.000000587 0.000000258 0.000000010 27 6 0.000001153 0.000001388 0.000000711 28 6 0.000001557 0.000001786 0.000000752 29 6 0.000001187 0.000001060 0.000000436 30 6 0.000000463 -0.000000049 -0.000000085 31 6 0.000000271 -0.000000447 -0.000000385 32 1 -0.000003011 0.000003063 0.000002697 33 1 -0.000002260 0.000000810 0.000001025 34 1 0.000000562 0.000000497 0.000000099 35 1 0.000000394 -0.000001969 -0.000001360 36 1 -0.000000791 -0.000003294 -0.000001995 37 1 -0.000001387 -0.000002125 -0.000001055 38 1 -0.000001352 -0.000000946 -0.000000332 39 1 0.000001338 0.000001874 0.000000887 40 1 0.000001335 0.000000666 0.000000162 41 1 0.000001512 0.000001976 0.000000953 42 1 0.000001463 0.000001389 0.000000567 43 1 0.000000219 -0.000000641 -0.000000463 44 1 -0.000001836 -0.000001045 -0.000000185 45 1 -0.000001729 -0.000000677 -0.000000092 46 1 0.000002786 -0.000000361 -0.000000844 47 1 0.000002797 -0.000001865 -0.000001835 48 1 0.000002668 -0.000000853 -0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000045 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= -2.27D-12 DEPred=-1.19D-11 R= 1.91D-01 Trust test= 1.91D-01 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.87357793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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0.03181 -0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-1.328941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981721 6.703364 2 9 0 -2.019123 10.795490 2.824710 3 9 0 2.458097 9.483309 0.049516 4 8 0 1.048857 8.394396 4.501522 5 7 0 1.084616 11.154927 5.098720 6 7 0 2.103601 10.869117 5.935406 7 7 0 2.711663 12.476429 4.463104 8 7 0 -0.528919 7.361622 6.475425 9 7 0 3.815436 4.270368 11.915547 10 6 0 3.051758 11.688486 5.515757 11 6 0 1.465393 12.105465 4.226600 12 6 0 -0.144986 10.402899 5.142850 13 6 0 -0.085087 9.167216 4.201970 14 6 0 -1.387789 8.320208 4.370317 15 6 0 -1.375319 7.097891 3.445202 16 6 0 -1.519083 7.872607 5.797879 17 6 0 -2.201538 7.295836 8.059982 18 6 0 -0.887852 7.036260 7.763465 19 6 0 3.017121 4.742030 11.213147 20 6 0 0.112477 6.452950 8.663846 21 6 0 -0.089572 6.420057 10.051923 22 6 0 0.857713 5.856822 10.892157 23 6 0 2.035656 5.320767 10.350531 24 6 0 2.253409 5.355807 8.965942 25 6 0 1.296628 5.918315 8.134730 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200292 9.326762 2.029625 28 6 0 1.345765 9.805279 0.735359 29 6 0 0.387837 10.604191 0.126928 30 6 0 -0.755481 10.928778 0.851345 31 6 0 -0.898598 10.448958 2.144233 32 1 0 4.022050 11.722451 5.992464 33 1 0 0.811010 12.491634 3.458156 34 1 0 0.855568 7.946885 5.349864 35 1 0 -2.243422 8.954081 4.123292 36 1 0 -2.739606 7.103055 8.977556 37 1 0 -0.985881 6.854370 10.483506 38 1 0 0.697887 5.836637 11.965254 39 1 0 3.166219 4.940415 8.551274 40 1 0 1.456571 5.940870 7.062128 41 1 0 1.970591 8.710530 2.476544 42 1 0 0.536243 10.961482 -0.886379 43 1 0 -1.537084 11.549962 0.426747 44 1 0 -0.973292 11.057954 4.870498 45 1 0 -0.280337 10.077088 6.175392 46 1 0 -0.495818 6.482839 3.648750 47 1 0 -2.271336 6.491215 3.599235 48 1 0 -1.345538 7.410968 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890322 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623643 4.241397 4.795003 0.000000 5 N 5.412424 3.864390 5.493198 2.824616 0.000000 6 N 5.910265 5.165143 6.057214 3.048401 1.349096 7 N 7.602427 5.281120 5.338804 4.407879 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346030 9 N 9.345299 12.619929 13.031493 8.923527 10.065966 10 C 7.191947 5.809734 5.924106 3.986390 2.080445 11 C 6.560665 3.977837 5.030825 3.744478 1.345030 12 C 4.052745 3.006707 5.793422 2.422942 1.442018 13 C 4.016830 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441304 3.831317 15 C 3.744716 3.804173 5.649424 2.945059 5.024435 16 C 1.735699 4.199168 7.173284 2.923547 4.247553 17 C 1.715163 6.299914 9.521807 4.943130 5.870304 18 C 2.541923 6.308953 8.757194 4.029349 5.287242 19 C 8.184716 11.505390 12.141618 7.890485 9.068961 20 C 3.980243 7.582669 9.428239 4.687319 5.980282 21 C 4.700862 8.666036 10.766721 6.000082 6.952117 22 C 6.075454 9.886876 11.544501 6.878665 7.854000 23 C 6.760071 10.151443 11.118279 6.680709 7.907175 24 C 6.290423 9.249833 9.827555 5.533084 7.067622 25 C 4.973110 7.935826 8.912288 4.403699 6.056766 26 C 5.254108 2.376366 3.627589 2.356926 2.961221 27 C 6.423441 3.626838 2.351045 2.646226 3.574201 28 C 7.602111 4.082693 1.345856 4.032708 4.574786 29 C 7.847051 3.620508 2.355493 4.945423 5.050498 30 C 6.924633 2.347068 3.613778 4.796094 4.634361 31 C 5.592084 1.355991 4.072803 3.683832 3.627743 32 H 7.984320 6.884017 6.540515 4.705181 3.122399 33 H 6.735198 3.359735 4.835468 4.234683 2.133798 34 H 4.082475 4.770199 5.746511 0.978423 3.225999 35 H 2.858042 2.264379 6.243398 3.360864 4.107435 36 H 2.451462 7.211843 10.601492 6.004573 6.788793 37 H 4.427231 8.675089 11.297808 6.503535 7.195671 38 H 6.777357 10.748111 12.584966 7.897633 8.693852 39 H 7.115857 9.693462 9.665362 5.728324 7.407656 40 H 4.910992 7.321440 7.920142 3.569695 5.583880 41 H 6.562219 4.515097 2.593322 2.247236 3.692674 42 H 8.885881 4.508840 2.598926 5.990174 6.013281 43 H 7.365886 2.559652 4.513849 5.766150 5.371843 44 H 4.112585 2.312553 6.123383 3.364487 2.072794 45 H 3.470351 3.842727 6.736316 2.720303 2.045497 46 H 4.222260 4.647414 5.539217 2.601403 5.140875 47 H 3.518828 4.380671 6.627267 3.931909 5.938104 48 H 4.645727 3.477142 4.927380 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418632 6.380601 0.000000 9 N 9.068404 11.139868 7.617361 0.000000 10 C 1.321541 1.358161 5.697716 9.826952 0.000000 11 C 2.203607 1.321642 5.615919 11.226368 2.086229 12 C 2.429331 3.594722 3.342534 9.958027 3.465684 13 C 3.269805 4.340610 2.936964 9.934409 4.233514 14 C 4.597417 5.838518 2.467393 10.020242 5.689192 15 C 5.703170 6.831415 3.157245 10.328870 6.705205 16 C 4.703385 6.393436 1.304070 8.880263 5.960966 17 C 5.984679 7.994725 2.304951 7.760336 7.305174 18 C 5.194361 7.310564 1.376132 6.856446 6.497378 19 C 8.138198 10.270215 6.471682 1.163244 8.984136 20 C 5.559810 7.790013 2.454844 5.389724 6.779430 21 C 6.445918 8.704106 3.724367 4.831495 7.628964 22 C 7.158542 9.412176 4.867719 3.508887 8.229691 23 C 7.090990 9.290979 5.075291 2.592341 8.059488 24 C 6.293106 8.437346 4.238787 3.509740 7.255615 25 C 5.477104 7.648008 2.858154 4.832670 6.575285 26 C 3.964588 4.233876 4.395560 11.256474 4.548128 27 C 4.295340 4.257518 5.159175 11.407784 4.599867 28 C 5.361582 4.785060 6.514159 12.717355 5.413787 29 C 6.062379 5.263826 7.187358 13.814386 6.108326 30 C 5.833146 5.240336 6.663799 13.698331 6.068688 31 C 4.854145 4.745712 5.331747 12.485017 5.339374 32 H 2.100447 2.150474 6.321503 9.521509 1.081605 33 H 3.231117 2.150031 6.100521 12.171411 3.146382 34 H 3.231081 4.974757 1.877825 8.086148 4.341698 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847960 8.886494 3.348829 7.721689 8.157826 37 H 6.807959 9.029099 4.065812 5.637415 8.021829 38 H 7.978782 10.218826 5.828280 3.489238 9.021133 39 H 6.566692 8.585527 4.881131 3.491243 7.400265 40 H 5.096643 7.144488 2.510961 5.648938 6.162058 41 H 4.079328 4.321760 4.904911 10.593076 4.390212 42 H 7.000135 5.970300 8.263760 14.812610 6.916914 43 H 6.638031 5.933158 7.425975 14.616240 6.853808 44 H 3.261435 3.969501 4.054150 10.892013 4.124919 45 H 2.523502 4.200100 2.743277 9.134699 3.759598 46 H 5.587953 6.846476 2.960312 9.582373 6.570371 47 H 6.615421 7.835773 3.473629 10.542390 7.682448 48 H 6.030456 6.810518 4.158385 11.272835 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412311 2.952895 2.505850 1.501839 2.481117 17 C 7.160568 4.732115 4.781808 3.914735 4.692335 18 C 6.613926 4.330559 4.227252 3.662229 4.346127 19 C 10.268392 8.882166 8.852264 8.889934 9.229549 20 C 7.312350 5.297717 5.226338 4.916487 5.464772 21 C 8.287108 6.321796 6.462883 6.129975 6.764715 22 C 9.156662 7.397754 7.523708 7.324271 7.872980 23 C 9.157503 7.596263 7.556291 7.515290 7.904207 24 C 8.284939 6.770634 6.533823 6.570067 6.832357 25 C 7.320026 5.580420 5.284988 5.210181 5.524705 26 C 3.187385 2.502704 1.520221 2.534737 3.001852 27 C 3.552206 3.558091 2.529177 3.631825 3.688563 28 C 4.182575 4.690998 3.804189 4.784420 4.698670 29 C 4.496917 5.048157 4.346782 5.135735 5.139436 30 C 4.208233 4.366494 3.844374 4.425790 4.667761 31 C 3.559315 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157874 6.593404 7.550278 33 H 1.080671 2.848672 3.522500 4.802869 5.820024 34 H 4.350563 2.660069 1.921380 2.476194 3.053750 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079462 5.685596 5.840673 4.953335 5.698092 37 H 8.528283 6.466976 6.754138 6.299309 7.053275 38 H 9.988695 8.252659 8.483772 8.258404 8.858907 39 H 8.540115 7.240178 6.881373 7.045737 7.166048 40 H 6.785464 5.114520 4.578921 4.582301 4.737135 41 H 3.852727 3.801180 2.722402 3.875235 3.838492 42 H 5.321144 6.093250 5.431090 6.189595 6.110974 43 H 4.874663 5.049288 4.694473 5.099543 5.381281 44 H 2.731130 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982824 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769079 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717022 3.032362 2.500799 3.716956 1.403091 22 C 5.971953 4.410328 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942776 3.759972 2.451511 2.424577 25 C 4.148295 3.760361 2.481851 3.717580 1.402858 26 C 3.850556 6.217561 5.716518 10.204965 6.706515 27 C 4.869220 7.215421 6.517950 10.423900 7.311294 28 C 6.129575 8.516500 7.877233 11.756444 8.695977 29 C 6.577050 8.976826 8.524917 12.813364 9.496715 30 C 5.864424 8.200841 7.933891 12.644181 9.045527 31 C 4.513504 6.829049 6.574374 11.408202 7.713346 32 H 6.750061 7.912180 7.014554 8.774491 7.084397 33 H 5.677945 7.566278 7.154225 11.183165 8.003303 34 H 2.417686 4.136967 3.113554 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824542 2.747032 2.727877 4.584581 2.163028 38 H 6.862699 5.078098 4.648515 2.672579 3.409082 39 H 6.175030 5.882363 4.631274 2.673416 3.409659 40 H 3.766225 4.026587 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239023 9.652587 6.843388 42 H 7.644922 10.048372 9.604959 13.828770 10.569448 43 H 6.509403 8.763867 8.638429 13.543823 9.826006 44 H 3.362196 5.082807 4.954855 9.800178 6.064193 45 H 2.556706 3.870149 3.483918 8.044566 4.413737 46 H 2.756317 4.798896 4.170233 8.520050 5.051941 47 H 2.703362 4.533271 4.421755 9.433932 5.597706 48 H 3.435156 5.727173 5.397663 10.191043 6.503887 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793124 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969147 9.001216 8.951525 7.851803 6.651553 27 C 8.629597 9.523776 9.272718 8.061639 6.992788 28 C 10.015902 10.908211 10.631949 9.400219 8.358325 29 C 10.781485 11.774907 11.625486 10.447682 9.322458 30 C 10.267553 11.364200 11.378698 10.293596 9.075438 31 C 8.911685 10.034865 10.111949 9.078053 7.825074 32 H 7.842195 8.271978 7.995003 7.245951 6.760564 33 H 9.008488 9.964300 10.021274 9.128869 8.081750 34 H 5.033274 5.923291 5.770249 4.663010 3.473486 35 H 6.797721 8.063968 8.383912 7.524648 6.151378 36 H 2.939971 4.261396 5.278706 5.289916 4.290122 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177830 8.955707 8.572887 7.310707 6.345530 42 H 11.860128 12.841138 12.662308 11.464750 10.363017 43 H 11.002510 12.152025 12.249442 11.209516 9.957829 44 H 7.009865 8.164847 8.485272 7.726496 6.497971 45 H 5.332706 6.430682 6.739302 6.041318 4.860165 46 H 6.416354 7.395329 7.257592 6.091058 4.863698 47 H 6.811927 7.961163 8.093215 7.110838 5.799077 48 H 7.819024 8.911516 8.890401 7.765945 6.489650 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515601 5.422705 6.202838 6.990173 7.062990 33 H 3.023742 3.494089 3.862136 3.852091 3.419340 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008482 5.061355 4.101102 36 H 7.271920 8.291044 9.587810 10.018606 9.198273 37 H 8.272851 9.075250 10.448484 11.099863 10.460995 38 H 9.976822 10.542775 11.928135 12.766035 12.311018 39 H 8.078101 8.101655 9.384535 10.524608 10.513284 40 H 5.842159 6.070916 7.414441 8.425304 8.267177 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903734 4.955808 4.027124 45 H 3.453105 4.465717 5.684369 6.108045 5.412635 46 H 3.330244 3.685954 4.787263 5.492688 5.259209 47 H 4.009711 4.749337 5.680513 6.003723 5.435134 48 H 2.665280 3.207405 3.967524 4.284908 3.887963 31 32 33 34 35 31 C 0.000000 32 H 6.375220 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969350 4.922935 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828070 8.716053 8.491610 5.176628 5.218848 37 H 9.081418 8.303436 9.184939 5.562266 6.814874 38 H 10.966983 9.020370 10.801504 6.945602 8.936785 39 H 9.376404 7.299039 9.407857 4.962560 8.061064 40 H 7.074981 6.415024 7.504523 2.705022 5.604118 41 H 3.371173 5.063778 4.074916 3.175279 4.530895 42 H 3.392059 7.749091 4.614310 6.934010 6.070668 43 H 2.137670 7.868350 3.948384 6.553170 4.571866 44 H 2.794455 5.162732 2.689588 3.640504 2.568624 45 H 4.095214 4.609904 3.795319 2.551380 3.053844 46 H 4.260974 7.304633 6.152215 2.619822 3.063714 47 H 4.434543 8.526434 6.747281 3.867972 2.518159 48 H 3.081183 7.766455 5.620244 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324926 0.000000 38 H 4.727210 2.463013 0.000000 39 H 6.303769 4.963535 4.307103 0.000000 40 H 4.756831 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734844 9.995732 7.248837 5.381711 42 H 11.086743 12.184397 13.836713 11.499536 9.446285 43 H 9.712743 11.112642 13.068065 11.481077 9.189786 44 H 5.969004 7.012570 8.966078 8.252754 6.073880 45 H 4.769172 5.426191 7.242986 6.626385 4.572903 46 H 5.815103 6.862367 8.426550 6.310652 3.969471 47 H 5.433228 7.012664 8.901406 7.516294 5.117792 48 H 6.732363 8.112308 9.908608 8.019885 5.635973 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952281 4.506313 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524181 6.456841 6.094365 4.759447 4.398747 47 H 4.917290 6.927230 6.016206 4.914889 4.843464 48 H 3.562541 5.190033 4.588575 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592538312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048564207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000028 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3345 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2945 2768. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000107 -0.000003137 -0.000001995 2 9 -0.000000458 -0.000001528 -0.000000884 3 9 0.000002189 0.000002872 0.000001370 4 8 0.000000637 0.000000792 0.000000305 5 7 -0.000002145 0.000000679 0.000000797 6 7 -0.000002185 0.000001429 0.000001541 7 7 -0.000002859 0.000002153 0.000002129 8 7 0.000000434 -0.000000896 -0.000000778 9 7 -0.000000009 0.000001797 0.000001084 10 6 -0.000002745 0.000002391 0.000002021 11 6 -0.000002221 0.000001362 0.000001425 12 6 -0.000001539 -0.000000543 0.000000068 13 6 0.000000237 -0.000000084 -0.000000125 14 6 0.000000726 -0.000001373 -0.000000919 15 6 0.000002399 -0.000001035 -0.000001178 16 6 0.000000326 -0.000001568 -0.000001244 17 6 -0.000000525 -0.000002640 -0.000001658 18 6 -0.000000041 -0.000001495 -0.000000921 19 6 0.000000169 0.000001096 0.000000888 20 6 0.000000013 -0.000000842 -0.000000417 21 6 -0.000000778 -0.000001207 -0.000000648 22 6 -0.000000700 -0.000000596 -0.000000239 23 6 -0.000000100 0.000000590 0.000000336 24 6 0.000000766 0.000000965 0.000000418 25 6 0.000000771 0.000000266 0.000000027 26 6 0.000000496 0.000000305 0.000000114 27 6 0.000001305 0.000001415 0.000000562 28 6 0.000001528 0.000001757 0.000000874 29 6 0.000001203 0.000001077 0.000000420 30 6 0.000000562 -0.000000057 -0.000000215 31 6 0.000000129 -0.000000401 -0.000000250 32 1 -0.000003077 0.000003066 0.000002650 33 1 -0.000002316 0.000000773 0.000001027 34 1 0.000000551 0.000000441 0.000000268 35 1 0.000000362 -0.000001945 -0.000001358 36 1 -0.000000699 -0.000003335 -0.000001984 37 1 -0.000001371 -0.000002063 -0.000001068 38 1 -0.000001321 -0.000000916 -0.000000306 39 1 0.000001344 0.000001813 0.000000897 40 1 0.000001301 0.000000651 0.000000097 41 1 0.000001504 0.000001978 0.000000947 42 1 0.000001447 0.000001389 0.000000593 43 1 0.000000212 -0.000000644 -0.000000471 44 1 -0.000001856 -0.000000974 -0.000000311 45 1 -0.000001740 -0.000000650 0.000000001 46 1 0.000002743 -0.000000371 -0.000000867 47 1 0.000002773 -0.000001898 -0.000001859 48 1 0.000002667 -0.000000859 -0.000001164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000001388 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 0.000000044 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= -4.55D-13 DEPred=-1.33D-11 R= 3.42D-02 Trust test= 3.42D-02 RLast= 7.56D-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 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.86312475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882620D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 -0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83546 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D11 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 0.00000 0.00000 -0.00000 -0.00000 -3.05313 D13 0.09610 -0.00000 0.00000 -0.00000 -0.00000 0.09609 D14 -1.55951 0.00000 0.00000 0.00001 0.00001 -1.55950 D15 2.58406 0.00000 0.00000 0.00001 0.00001 2.58407 D16 0.53484 0.00000 0.00000 0.00001 0.00001 0.53485 D17 1.47346 0.00000 0.00000 0.00001 0.00001 1.47347 D18 -0.66616 0.00000 0.00000 0.00001 0.00001 -0.66615 D19 -2.71539 0.00000 0.00000 0.00001 0.00001 -2.71537 D20 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12923 D22 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D25 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D26 -0.00868 -0.00000 0.00000 -0.00000 -0.00000 -0.00869 D27 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D28 0.01489 -0.00000 0.00000 0.00000 0.00000 0.01489 D29 -3.13816 0.00000 0.00000 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0.00000 3.14067 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 -0.00000 -0.00000 -0.00417 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.361196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981721 6.703362 2 9 0 -2.019126 10.795479 2.824707 3 9 0 2.458112 9.483329 0.049526 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084608 11.154927 5.098722 6 7 0 2.103597 10.869116 5.935401 7 7 0 2.711645 12.476445 4.463111 8 7 0 -0.528919 7.361615 6.475422 9 7 0 3.815435 4.270363 11.915543 10 6 0 3.051748 11.688493 5.515756 11 6 0 1.465376 12.105476 4.226610 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387789 8.320201 4.370313 15 6 0 -1.375313 7.097883 3.445199 16 6 0 -1.519084 7.872601 5.797876 17 6 0 -2.201536 7.295839 8.059981 18 6 0 -0.887851 7.036259 7.763463 19 6 0 3.017120 4.742025 11.213144 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089551 6.420098 10.051925 22 6 0 0.857734 5.856861 10.892159 23 6 0 2.035655 5.320764 10.350528 24 6 0 2.253388 5.355763 8.965935 25 6 0 1.296607 5.918273 8.134723 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200300 9.326769 2.029630 28 6 0 1.345776 9.805291 0.735366 29 6 0 0.387846 10.604200 0.126934 30 6 0 -0.755477 10.928779 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022042 11.722460 5.992459 33 1 0 0.810987 12.491648 3.458172 34 1 0 0.855568 7.946881 5.349865 35 1 0 -2.243422 8.954072 4.123287 36 1 0 -2.739602 7.103060 8.977558 37 1 0 -0.985843 6.854444 10.483509 38 1 0 0.697924 5.836709 11.965259 39 1 0 3.166182 4.940338 8.551264 40 1 0 1.456534 5.940798 7.062118 41 1 0 1.970600 8.710540 2.476550 42 1 0 0.536255 10.961495 -0.886372 43 1 0 -1.537081 11.549961 0.426747 44 1 0 -0.973299 11.057946 4.870496 45 1 0 -0.280343 10.077082 6.175392 46 1 0 -0.495813 6.482832 3.648751 47 1 0 -2.271330 6.491207 3.599227 48 1 0 -1.345528 7.410961 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412416 3.864390 5.493189 2.824619 0.000000 6 N 5.910260 5.165142 6.057195 3.048399 1.349096 7 N 7.602418 5.281118 5.338796 4.407889 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346031 9 N 9.345298 12.619927 13.031488 8.923523 10.065967 10 C 7.191941 5.809732 5.924088 3.986394 2.080445 11 C 6.560655 3.977836 5.030825 3.744489 1.345030 12 C 4.052736 3.006708 5.793418 2.422943 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744721 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299909 9.521808 4.943127 5.870295 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505388 12.141614 7.890482 9.068962 20 C 3.980243 7.582667 9.428238 4.687316 5.980279 21 C 4.700863 8.666020 10.766706 6.000065 6.952085 22 C 6.075454 9.886863 11.544486 6.878650 7.853973 23 C 6.760070 10.151441 11.118276 6.680706 7.907176 24 C 6.290420 9.249842 9.827566 5.533095 7.067651 25 C 4.973107 7.935836 8.912302 4.403713 6.056797 26 C 5.254106 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574195 28 C 7.602112 4.082693 1.345856 4.032708 4.574778 29 C 7.847051 3.620509 2.355493 4.945423 5.050490 30 C 6.924631 2.347068 3.613778 4.796094 4.634355 31 C 5.592081 1.355991 4.072803 3.683832 3.627740 32 H 7.984316 6.884015 6.540491 4.705182 3.122399 33 H 6.735185 3.359734 4.835480 4.234697 2.133798 34 H 4.082473 4.770200 5.746513 0.978423 3.226003 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211839 10.601493 6.004569 6.788783 37 H 4.427233 8.675061 11.297781 6.503507 7.195614 38 H 6.777359 10.748091 12.584943 7.897611 8.693809 39 H 7.115854 9.693480 9.665385 5.728347 7.407707 40 H 4.910987 7.321461 7.920172 3.569730 5.583941 41 H 6.562221 4.515097 2.593321 2.247236 3.692668 42 H 8.885881 4.508840 2.598926 5.990174 6.013273 43 H 7.365884 2.559652 4.513849 5.766150 5.371838 44 H 4.112574 2.312553 6.123377 3.364487 2.072793 45 H 3.470341 3.842728 6.736313 2.720304 2.045498 46 H 4.222263 4.647414 5.539231 2.601402 5.140878 47 H 3.518837 4.380668 6.627277 3.931908 5.938105 48 H 4.645732 3.477142 4.927389 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068408 11.139877 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826960 0.000000 11 C 2.203606 1.321642 5.615922 11.226374 2.086229 12 C 2.429332 3.594723 3.342532 9.958026 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157244 10.328866 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984674 7.994717 2.304952 7.760335 7.305169 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138202 10.270224 6.471681 1.163244 8.984144 20 C 5.559810 7.790014 2.454844 5.389723 6.779431 21 C 6.445885 8.704073 3.724363 4.831495 7.628930 22 C 7.158514 9.412148 4.867716 3.508887 8.229662 23 C 7.090992 9.290986 5.075290 2.592341 8.059494 24 C 6.293141 8.437389 4.238789 3.509739 7.255658 25 C 5.477143 7.648051 2.858158 4.832670 6.575328 26 C 3.964580 4.233876 4.395560 11.256470 4.548122 27 C 4.295326 4.257517 5.159175 11.407780 4.599856 28 C 5.361565 4.785054 6.514159 12.717351 5.413771 29 C 6.062366 5.263818 7.187358 13.814383 6.108312 30 C 5.833136 5.240329 6.663798 13.698328 6.068678 31 C 4.854138 4.745709 5.331746 12.485014 5.339368 32 H 2.100448 2.150474 6.321508 9.521520 1.081604 33 H 3.231117 2.150031 6.100523 12.171415 3.146382 34 H 3.231081 4.974766 1.877823 8.086144 4.341703 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847954 8.886483 3.348828 7.721686 8.157819 37 H 6.807901 9.029036 4.065805 5.637416 8.021767 38 H 7.978736 10.218776 5.828276 3.489238 9.021084 39 H 6.566752 8.585599 4.881135 3.491242 7.400338 40 H 5.096714 7.144565 2.510968 5.648938 6.162137 41 H 4.079312 4.321760 4.904912 10.593072 4.390200 42 H 7.000120 5.970290 8.263760 14.812606 6.916898 43 H 6.638024 5.933151 7.425974 14.616237 6.853799 44 H 3.261437 3.969498 4.054148 10.892012 4.124919 45 H 2.523506 4.200100 2.743277 9.134698 3.759601 46 H 5.587951 6.846486 2.960308 9.582366 6.570374 47 H 6.615420 7.835777 3.473629 10.542389 7.682450 48 H 6.030450 6.810520 4.158382 11.272829 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160558 4.732105 4.781804 3.914735 4.692339 18 C 6.613922 4.330552 4.227248 3.662228 4.346128 19 C 10.268397 8.882165 8.852261 8.889932 9.229545 20 C 7.312348 5.297712 5.226335 4.916486 5.464771 21 C 8.287076 6.321768 6.462866 6.129969 6.764718 22 C 9.156635 7.397731 7.523694 7.324267 7.872982 23 C 9.157506 7.596261 7.556288 7.515288 7.904203 24 C 8.284974 6.770652 6.533833 6.570068 6.832348 25 C 7.320062 5.580442 5.285001 5.210184 5.524697 26 C 3.187390 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690994 3.804189 4.784424 4.698678 29 C 4.496915 5.048154 4.346782 5.135738 5.139443 30 C 4.208230 4.366492 3.844374 4.425791 4.667765 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522508 4.802873 5.820032 34 H 4.350572 2.660070 1.921381 2.476194 3.053749 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079450 5.685586 5.840669 4.953335 5.698097 37 H 8.528223 6.466929 6.754110 6.299299 7.053280 38 H 9.988649 8.252625 8.483751 8.258398 8.858911 39 H 8.540174 7.240212 6.881394 7.045741 7.166037 40 H 6.785531 5.114564 4.578950 4.582307 4.737120 41 H 3.852733 3.801176 2.722401 3.875239 3.838499 42 H 5.321141 6.093246 5.431090 6.189598 6.110981 43 H 4.874659 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193336 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982834 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716516 10.204962 6.706512 27 C 4.869222 7.215421 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577051 8.976826 8.524916 12.813361 9.496713 30 C 5.864424 8.200839 7.933889 12.644178 9.045525 31 C 4.513502 6.829046 6.574371 11.408199 7.713343 32 H 6.750062 7.912176 7.014555 8.774502 7.084400 33 H 5.677943 7.566266 7.154220 11.183169 8.003301 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673415 3.409659 40 H 3.766228 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112159 6.239023 9.652584 6.843387 42 H 7.644923 10.048372 9.604957 13.828766 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082797 4.954849 9.800177 6.064189 45 H 2.556704 3.870138 3.483912 8.044565 4.413733 46 H 2.756316 4.798899 4.170232 8.520044 5.051938 47 H 2.703364 4.533281 4.421760 9.433932 5.597710 48 H 3.435156 5.727177 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969130 9.001201 8.951522 7.851813 6.651566 27 C 8.629581 9.523761 9.272715 8.061651 6.992802 28 C 10.015886 10.908195 10.631945 9.400230 8.358338 29 C 10.781469 11.774892 11.625483 10.447693 9.322470 30 C 10.267537 11.364185 11.378695 10.293606 9.075450 31 C 8.911668 10.034850 10.111946 9.078063 7.825085 32 H 7.842162 8.271950 7.995012 7.246000 6.760611 33 H 9.008456 9.964273 10.021276 9.128901 8.081783 34 H 5.033258 5.923277 5.770245 4.663020 3.473500 35 H 6.797716 8.063963 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289908 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177815 8.955692 8.572884 7.310719 6.345545 42 H 11.860112 12.841122 12.662305 11.464760 10.363029 43 H 11.002495 12.152010 12.249439 11.209526 9.957840 44 H 7.009839 8.164826 8.485270 7.726514 6.497991 45 H 5.332677 6.430658 6.739300 6.041339 4.860189 46 H 6.416356 7.395329 7.257586 6.091046 4.863686 47 H 6.811940 7.961174 8.093214 7.110827 5.799065 48 H 7.819025 8.911515 8.890395 7.765936 6.489642 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515593 5.422690 6.202819 6.990155 7.062977 33 H 3.023753 3.494102 3.862147 3.852098 3.419344 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271918 8.291043 9.587809 10.018606 9.198271 37 H 8.272823 9.075223 10.448456 11.099835 10.460967 38 H 9.976800 10.542752 11.928112 12.766012 12.310995 39 H 8.078122 8.101678 9.384557 10.524629 10.513304 40 H 5.842186 6.070946 7.414470 8.425330 8.267201 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027120 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685964 4.787275 5.492697 5.259215 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665282 3.207410 3.967532 4.284915 3.887967 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969354 4.922946 0.000000 35 H 2.821327 7.100268 4.720831 3.481762 0.000000 36 H 7.828067 8.716048 8.491595 5.176624 5.218849 37 H 9.081390 8.303373 9.184880 5.562240 6.814864 38 H 10.966961 9.020319 10.801460 6.945583 8.936778 39 H 9.376424 7.299120 9.407912 4.962579 8.061070 40 H 7.075005 6.415107 7.504584 2.705058 5.604125 41 H 3.371173 5.063762 4.074931 3.175281 4.530897 42 H 3.392059 7.749070 4.614316 6.934011 6.070670 43 H 2.137671 7.868338 3.948384 6.553170 4.571866 44 H 2.794452 5.162732 2.689580 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551381 3.053845 46 H 4.260978 7.304634 6.152229 2.619821 3.063715 47 H 4.434543 8.526435 6.747286 3.867973 2.518158 48 H 3.081186 7.766450 5.620254 3.720715 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324945 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303759 4.963535 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187374 8.734817 9.995709 7.248861 5.381743 42 H 11.086743 12.184369 13.836690 11.499558 9.446311 43 H 9.712741 11.112614 13.068043 11.481096 9.189808 44 H 5.968995 7.012524 8.966045 8.252786 6.073919 45 H 4.769161 5.426140 7.242950 6.626420 4.572949 46 H 5.815106 6.862372 8.426553 6.310636 3.969450 47 H 5.433239 7.012686 8.901423 7.516276 5.117766 48 H 6.732368 8.112310 9.908609 8.019874 5.635961 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506311 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524192 6.456851 6.094370 4.759446 4.398748 47 H 4.917297 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190040 4.588579 4.421625 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594975510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051001260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000028 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 4.51D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000366 -0.000003057 -0.000001937 2 9 -0.000000497 -0.000001503 -0.000000878 3 9 0.000002212 0.000002849 0.000001373 4 8 0.000000655 0.000000802 0.000000442 5 7 -0.000001962 0.000000744 0.000001052 6 7 -0.000002378 0.000001427 0.000001330 7 7 -0.000002813 0.000002314 0.000002040 8 7 0.000000421 -0.000000986 -0.000000600 9 7 0.000000052 0.000001732 0.000001141 10 6 -0.000002753 0.000002251 0.000002237 11 6 -0.000002556 0.000001052 0.000001214 12 6 -0.000001333 -0.000000156 0.000000118 13 6 0.000000070 -0.000000155 -0.000000097 14 6 0.000000843 -0.000001166 -0.000001091 15 6 0.000002304 -0.000001129 -0.000001281 16 6 0.000000424 -0.000001749 -0.000001071 17 6 -0.000000250 -0.000002719 -0.000001648 18 6 0.000000035 -0.000001489 -0.000001026 19 6 0.000000145 0.000001157 0.000000885 20 6 -0.000000049 -0.000000764 -0.000000625 21 6 -0.000000764 -0.000001266 -0.000000690 22 6 -0.000000953 -0.000000514 -0.000000148 23 6 0.000000059 0.000000499 0.000000276 24 6 0.000000763 0.000001002 0.000000333 25 6 0.000000658 0.000000390 0.000000041 26 6 0.000000589 0.000000257 0.000000009 27 6 0.000001151 0.000001387 0.000000714 28 6 0.000001558 0.000001788 0.000000747 29 6 0.000001186 0.000001059 0.000000438 30 6 0.000000462 -0.000000048 -0.000000083 31 6 0.000000274 -0.000000448 -0.000000391 32 1 -0.000003010 0.000003063 0.000002699 33 1 -0.000002259 0.000000811 0.000001025 34 1 0.000000560 0.000000497 0.000000094 35 1 0.000000392 -0.000001968 -0.000001360 36 1 -0.000000794 -0.000003291 -0.000002003 37 1 -0.000001367 -0.000002139 -0.000001047 38 1 -0.000001327 -0.000000965 -0.000000283 39 1 0.000001387 0.000001849 0.000000903 40 1 0.000001349 0.000000659 0.000000184 41 1 0.000001512 0.000001975 0.000000954 42 1 0.000001463 0.000001389 0.000000566 43 1 0.000000219 -0.000000641 -0.000000462 44 1 -0.000001836 -0.000001046 -0.000000182 45 1 -0.000001729 -0.000000679 -0.000000094 46 1 0.000002788 -0.000000361 -0.000000843 47 1 0.000002797 -0.000001864 -0.000001834 48 1 0.000002668 -0.000000852 -0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001389 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 0.000000049 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= 2.91D-11 DEPred=-1.36D-11 R=-2.14D+00 Trust test=-2.14D+00 RLast= 7.68D-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 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.43487908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 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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=-1.504429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981720 6.703364 2 9 0 -2.019123 10.795490 2.824710 3 9 0 2.458096 9.483308 0.049515 4 8 0 1.048857 8.394396 4.501522 5 7 0 1.084617 11.154927 5.098720 6 7 0 2.103601 10.869117 5.935406 7 7 0 2.711664 12.476429 4.463103 8 7 0 -0.528919 7.361622 6.475425 9 7 0 3.815436 4.270368 11.915547 10 6 0 3.051759 11.688485 5.515757 11 6 0 1.465394 12.105464 4.226600 12 6 0 -0.144986 10.402900 5.142850 13 6 0 -0.085087 9.167216 4.201970 14 6 0 -1.387789 8.320209 4.370317 15 6 0 -1.375319 7.097891 3.445202 16 6 0 -1.519083 7.872607 5.797879 17 6 0 -2.201538 7.295835 8.059981 18 6 0 -0.887852 7.036260 7.763465 19 6 0 3.017122 4.742030 11.213147 20 6 0 0.112477 6.452950 8.663846 21 6 0 -0.089573 6.420056 10.051923 22 6 0 0.857712 5.856821 10.892157 23 6 0 2.035656 5.320767 10.350531 24 6 0 2.253411 5.355810 8.965942 25 6 0 1.296628 5.918317 8.134730 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200292 9.326762 2.029625 28 6 0 1.345765 9.805279 0.735358 29 6 0 0.387837 10.604190 0.126928 30 6 0 -0.755481 10.928778 0.851345 31 6 0 -0.898598 10.448958 2.144233 32 1 0 4.022050 11.722450 5.992464 33 1 0 0.811011 12.491634 3.458156 34 1 0 0.855568 7.946885 5.349864 35 1 0 -2.243422 8.954082 4.123293 36 1 0 -2.739606 7.103055 8.977556 37 1 0 -0.985883 6.854366 10.483505 38 1 0 0.697885 5.836634 11.965254 39 1 0 3.166221 4.940419 8.551275 40 1 0 1.456573 5.940874 7.062128 41 1 0 1.970591 8.710529 2.476544 42 1 0 0.536243 10.961481 -0.886380 43 1 0 -1.537084 11.549963 0.426747 44 1 0 -0.973292 11.057955 4.870499 45 1 0 -0.280336 10.077088 6.175392 46 1 0 -0.495819 6.482839 3.648750 47 1 0 -2.271336 6.491215 3.599235 48 1 0 -1.345539 7.410969 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890322 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623643 4.241397 4.795003 0.000000 5 N 5.412425 3.864390 5.493198 2.824616 0.000000 6 N 5.910265 5.165143 6.057215 3.048401 1.349096 7 N 7.602428 5.281120 5.338804 4.407878 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346030 9 N 9.345300 12.619929 13.031494 8.923527 10.065966 10 C 7.191947 5.809734 5.924107 3.986390 2.080445 11 C 6.560666 3.977837 5.030825 3.744477 1.345030 12 C 4.052746 3.006707 5.793423 2.422942 1.442018 13 C 4.016830 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441304 3.831317 15 C 3.744716 3.804173 5.649423 2.945059 5.024435 16 C 1.735699 4.199169 7.173284 2.923547 4.247553 17 C 1.715163 6.299914 9.521807 4.943131 5.870305 18 C 2.541923 6.308953 8.757194 4.029349 5.287242 19 C 8.184716 11.505391 12.141619 7.890485 9.068961 20 C 3.980243 7.582670 9.428239 4.687319 5.980282 21 C 4.700861 8.666037 10.766722 6.000083 6.952119 22 C 6.075454 9.886877 11.544502 6.878666 7.854001 23 C 6.760071 10.151443 11.118279 6.680709 7.907175 24 C 6.290423 9.249832 9.827554 5.533083 7.067620 25 C 4.973110 7.935826 8.912287 4.403698 6.056764 26 C 5.254108 2.376366 3.627589 2.356926 2.961221 27 C 6.423441 3.626838 2.351045 2.646226 3.574201 28 C 7.602111 4.082693 1.345856 4.032708 4.574787 29 C 7.847051 3.620508 2.355493 4.945423 5.050498 30 C 6.924633 2.347068 3.613778 4.796094 4.634361 31 C 5.592084 1.355991 4.072803 3.683832 3.627744 32 H 7.984321 6.884017 6.540516 4.705181 3.122399 33 H 6.735199 3.359735 4.835468 4.234683 2.133798 34 H 4.082476 4.770199 5.746511 0.978423 3.225999 35 H 2.858042 2.264379 6.243398 3.360864 4.107435 36 H 2.451462 7.211843 10.601492 6.004573 6.788794 37 H 4.427230 8.675090 11.297809 6.503536 7.195673 38 H 6.777357 10.748112 12.584968 7.897634 8.693854 39 H 7.115858 9.693461 9.665361 5.728323 7.407654 40 H 4.910992 7.321439 7.920141 3.569693 5.583877 41 H 6.562219 4.515097 2.593322 2.247236 3.692674 42 H 8.885881 4.508840 2.598926 5.990174 6.013281 43 H 7.365886 2.559652 4.513849 5.766150 5.371843 44 H 4.112586 2.312553 6.123383 3.364487 2.072794 45 H 3.470352 3.842727 6.736316 2.720303 2.045497 46 H 4.222259 4.647414 5.539217 2.601403 5.140875 47 H 3.518827 4.380671 6.627267 3.931909 5.938104 48 H 4.645726 3.477142 4.927380 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418632 6.380601 0.000000 9 N 9.068404 11.139868 7.617362 0.000000 10 C 1.321541 1.358161 5.697715 9.826951 0.000000 11 C 2.203607 1.321642 5.615919 11.226368 2.086229 12 C 2.429331 3.594722 3.342534 9.958028 3.465684 13 C 3.269805 4.340610 2.936964 9.934409 4.233514 14 C 4.597417 5.838518 2.467393 10.020243 5.689192 15 C 5.703170 6.831415 3.157246 10.328871 6.705205 16 C 4.703385 6.393436 1.304070 8.880264 5.960966 17 C 5.984680 7.994726 2.304951 7.760336 7.305175 18 C 5.194361 7.310564 1.376132 6.856446 6.497378 19 C 8.138198 10.270215 6.471683 1.163244 8.984136 20 C 5.559810 7.790013 2.454844 5.389724 6.779429 21 C 6.445919 8.704108 3.724367 4.831495 7.628966 22 C 7.158543 9.412178 4.867719 3.508888 8.229692 23 C 7.090990 9.290979 5.075291 2.592341 8.059487 24 C 6.293104 8.437344 4.238787 3.509740 7.255613 25 C 5.477102 7.648006 2.858154 4.832671 6.575282 26 C 3.964588 4.233876 4.395561 11.256474 4.548128 27 C 4.295341 4.257519 5.159175 11.407785 4.599868 28 C 5.361582 4.785061 6.514159 12.717356 5.413788 29 C 6.062380 5.263826 7.187358 13.814387 6.108327 30 C 5.833146 5.240336 6.663799 13.698331 6.068688 31 C 4.854145 4.745712 5.331747 12.485018 5.339374 32 H 2.100447 2.150474 6.321503 9.521509 1.081605 33 H 3.231117 2.150031 6.100520 12.171411 3.146382 34 H 3.231081 4.974756 1.877825 8.086148 4.341698 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847961 8.886495 3.348829 7.721690 8.157827 37 H 6.807962 9.029102 4.065812 5.637415 8.021832 38 H 7.978784 10.218828 5.828281 3.489238 9.021136 39 H 6.566689 8.585524 4.881131 3.491243 7.400262 40 H 5.096639 7.144485 2.510961 5.648938 6.162055 41 H 4.079329 4.321760 4.904911 10.593077 4.390212 42 H 7.000136 5.970301 8.263760 14.812611 6.916915 43 H 6.638032 5.933159 7.425975 14.616241 6.853809 44 H 3.261435 3.969501 4.054150 10.892013 4.124919 45 H 2.523502 4.200100 2.743277 9.134699 3.759598 46 H 5.587953 6.846476 2.960312 9.582374 6.570371 47 H 6.615421 7.835773 3.473629 10.542391 7.682448 48 H 6.030456 6.810518 4.158385 11.272836 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412311 2.952895 2.505850 1.501839 2.481117 17 C 7.160568 4.732115 4.781808 3.914735 4.692335 18 C 6.613927 4.330559 4.227252 3.662229 4.346127 19 C 10.268392 8.882167 8.852264 8.889934 9.229550 20 C 7.312350 5.297717 5.226338 4.916487 5.464772 21 C 8.287110 6.321797 6.462884 6.129975 6.764715 22 C 9.156664 7.397755 7.523709 7.324272 7.872981 23 C 9.157503 7.596263 7.556291 7.515290 7.904207 24 C 8.284937 6.770632 6.533822 6.570066 6.832357 25 C 7.320024 5.580419 5.284987 5.210181 5.524706 26 C 3.187385 2.502704 1.520221 2.534737 3.001852 27 C 3.552206 3.558091 2.529177 3.631825 3.688563 28 C 4.182575 4.690999 3.804189 4.784420 4.698670 29 C 4.496917 5.048157 4.346782 5.135735 5.139436 30 C 4.208233 4.366494 3.844374 4.425789 4.667761 31 C 3.559315 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157874 6.593404 7.550278 33 H 1.080671 2.848673 3.522500 4.802869 5.820023 34 H 4.350562 2.660069 1.921380 2.476194 3.053750 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079463 5.685596 5.840673 4.953335 5.698091 37 H 8.528286 6.466978 6.754140 6.299309 7.053274 38 H 9.988697 8.252661 8.483773 8.258405 8.858907 39 H 8.540112 7.240176 6.881372 7.045736 7.166049 40 H 6.785461 5.114518 4.578920 4.582301 4.737136 41 H 3.852727 3.801180 2.722402 3.875235 3.838492 42 H 5.321144 6.093250 5.431090 6.189595 6.110974 43 H 4.874663 5.049288 4.694473 5.099543 5.381280 44 H 2.731130 1.090579 2.193338 2.813760 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982824 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769079 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726759 6.610506 5.693208 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717022 3.032362 2.500799 3.716956 1.403091 22 C 5.971953 4.410328 3.771841 2.451294 2.424070 23 C 6.314642 5.205893 4.264120 1.429097 2.797385 24 C 5.531962 4.942776 3.759972 2.451512 2.424577 25 C 4.148295 3.760361 2.481851 3.717580 1.402858 26 C 3.850556 6.217561 5.716518 10.204965 6.706515 27 C 4.869220 7.215422 6.517950 10.423901 7.311294 28 C 6.129575 8.516500 7.877233 11.756444 8.695977 29 C 6.577050 8.976827 8.524917 12.813365 9.496715 30 C 5.864424 8.200841 7.933891 12.644182 9.045527 31 C 4.513504 6.829049 6.574374 11.408203 7.713346 32 H 6.750061 7.912181 7.014554 8.774491 7.084396 33 H 5.677945 7.566279 7.154225 11.183165 8.003303 34 H 2.417686 4.136967 3.113555 7.022927 3.710324 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824543 2.747031 2.727877 4.584581 2.163028 38 H 6.862700 5.078098 4.648515 2.672579 3.409082 39 H 6.175030 5.882363 4.631274 2.673416 3.409659 40 H 3.766225 4.026587 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239024 9.652588 6.843388 42 H 7.644922 10.048372 9.604959 13.828770 10.569449 43 H 6.509403 8.763867 8.638429 13.543824 9.826006 44 H 3.362196 5.082807 4.954855 9.800178 6.064194 45 H 2.556706 3.870150 3.483919 8.044566 4.413737 46 H 2.756317 4.798896 4.170233 8.520051 5.051941 47 H 2.703361 4.533271 4.421755 9.433933 5.597706 48 H 3.435156 5.727173 5.397663 10.191044 6.503887 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969148 9.001217 8.951525 7.851802 6.651553 27 C 8.629598 9.523777 9.272718 8.061639 6.992788 28 C 10.015903 10.908212 10.631949 9.400219 8.358324 29 C 10.781486 11.774908 11.625486 10.447681 9.322457 30 C 10.267553 11.364201 11.378698 10.293595 9.075438 31 C 8.911685 10.034865 10.111949 9.078052 7.825073 32 H 7.842196 8.271979 7.995002 7.245949 6.760561 33 H 9.008489 9.964302 10.021273 9.128867 8.081749 34 H 5.033275 5.923292 5.770249 4.663010 3.473485 35 H 6.797721 8.063968 8.383912 7.524648 6.151378 36 H 2.939971 4.261396 5.278706 5.289917 4.290122 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177831 8.955708 8.572888 7.310707 6.345530 42 H 11.860129 12.841138 12.662309 11.464749 10.363016 43 H 11.002511 12.152025 12.249442 11.209516 9.957829 44 H 7.009866 8.164848 8.485272 7.726495 6.497970 45 H 5.332707 6.430683 6.739302 6.041317 4.860164 46 H 6.416354 7.395329 7.257592 6.091058 4.863699 47 H 6.811926 7.961163 8.093215 7.110839 5.799077 48 H 7.819024 8.911516 8.890401 7.765945 6.489650 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515601 5.422706 6.202839 6.990174 7.062990 33 H 3.023742 3.494089 3.862136 3.852090 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761175 4.047406 5.008482 5.061355 4.101102 36 H 7.271920 8.291044 9.587810 10.018606 9.198273 37 H 8.272853 9.075252 10.448485 11.099864 10.460996 38 H 9.976823 10.542776 11.928137 12.766036 12.311019 39 H 8.078100 8.101654 9.384534 10.524607 10.513283 40 H 5.842157 6.070915 7.414440 8.425302 8.267176 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903734 4.955808 4.027124 45 H 3.453105 4.465718 5.684369 6.108045 5.412635 46 H 3.330244 3.685954 4.787263 5.492687 5.259208 47 H 4.009711 4.749337 5.680513 6.003722 5.435134 48 H 2.665280 3.207405 3.967524 4.284908 3.887962 31 32 33 34 35 31 C 0.000000 32 H 6.375221 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969350 4.922935 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828070 8.716054 8.491611 5.176628 5.218848 37 H 9.081419 8.303439 9.184942 5.562267 6.814875 38 H 10.966984 9.020373 10.801506 6.945603 8.936785 39 H 9.376403 7.299035 9.407855 4.962559 8.061064 40 H 7.074980 6.415020 7.504520 2.705021 5.604118 41 H 3.371173 5.063778 4.074916 3.175279 4.530894 42 H 3.392059 7.749091 4.614309 6.934010 6.070668 43 H 2.137670 7.868350 3.948384 6.553170 4.571866 44 H 2.794455 5.162732 2.689588 3.640504 2.568624 45 H 4.095214 4.609903 3.795319 2.551379 3.053844 46 H 4.260974 7.304633 6.152215 2.619822 3.063714 47 H 4.434542 8.526434 6.747280 3.867972 2.518159 48 H 3.081183 7.766455 5.620244 3.720719 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324925 0.000000 38 H 4.727209 2.463013 0.000000 39 H 6.303770 4.963535 4.307103 0.000000 40 H 4.756831 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734845 9.995733 7.248836 5.381709 42 H 11.086743 12.184398 13.836715 11.499535 9.446284 43 H 9.712743 11.112643 13.068066 11.481076 9.189785 44 H 5.969005 7.012572 8.966079 8.252753 6.073878 45 H 4.769172 5.426193 7.242987 6.626383 4.572900 46 H 5.815103 6.862367 8.426550 6.310653 3.969472 47 H 5.433227 7.012663 8.901406 7.516295 5.117793 48 H 6.732362 8.112307 9.908608 8.019885 5.635974 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461824 5.952281 4.506314 0.000000 45 H 4.540444 7.163629 6.065945 1.773424 0.000000 46 H 3.524181 6.456841 6.094364 4.759447 4.398747 47 H 4.917290 6.927230 6.016205 4.914889 4.843464 48 H 3.562541 5.190032 4.588575 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592120230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048146134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000030 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2589 2497. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000098 -0.000003140 -0.000001997 2 9 -0.000000457 -0.000001529 -0.000000884 3 9 0.000002188 0.000002873 0.000001370 4 8 0.000000637 0.000000792 0.000000301 5 7 -0.000002151 0.000000676 0.000000789 6 7 -0.000002180 0.000001430 0.000001547 7 7 -0.000002862 0.000002152 0.000002135 8 7 0.000000430 -0.000000888 -0.000000796 9 7 -0.000000002 0.000001794 0.000001090 10 6 -0.000002745 0.000002392 0.000002011 11 6 -0.000002209 0.000001369 0.000001430 12 6 -0.000001544 -0.000000555 0.000000067 13 6 0.000000243 -0.000000080 -0.000000126 14 6 0.000000719 -0.000001382 -0.000000913 15 6 0.000002403 -0.000001032 -0.000001174 16 6 0.000000328 -0.000001558 -0.000001256 17 6 -0.000000545 -0.000002636 -0.000001652 18 6 -0.000000046 -0.000001491 -0.000000925 19 6 0.000000052 0.000001163 0.000000784 20 6 0.000000025 -0.000000852 -0.000000401 21 6 -0.000000752 -0.000001218 -0.000000636 22 6 -0.000000601 -0.000000644 -0.000000266 23 6 -0.000000104 0.000000593 0.000000338 24 6 0.000000766 0.000000954 0.000000525 25 6 0.000000790 0.000000250 0.000000053 26 6 0.000000494 0.000000307 0.000000118 27 6 0.000001309 0.000001416 0.000000559 28 6 0.000001528 0.000001756 0.000000878 29 6 0.000001203 0.000001078 0.000000419 30 6 0.000000564 -0.000000057 -0.000000220 31 6 0.000000126 -0.000000400 -0.000000245 32 1 -0.000003080 0.000003066 0.000002649 33 1 -0.000002319 0.000000772 0.000001027 34 1 0.000000552 0.000000438 0.000000275 35 1 0.000000361 -0.000001946 -0.000001357 36 1 -0.000000699 -0.000003338 -0.000001980 37 1 -0.000001379 -0.000002057 -0.000001063 38 1 -0.000001320 -0.000000913 -0.000000325 39 1 0.000001327 0.000001819 0.000000902 40 1 0.000001302 0.000000651 0.000000084 41 1 0.000001503 0.000001978 0.000000947 42 1 0.000001447 0.000001389 0.000000594 43 1 0.000000212 -0.000000644 -0.000000472 44 1 -0.000001856 -0.000000972 -0.000000315 45 1 -0.000001740 -0.000000649 0.000000004 46 1 0.000002740 -0.000000371 -0.000000868 47 1 0.000002772 -0.000001899 -0.000001859 48 1 0.000002667 -0.000000860 -0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003338 RMS 0.000001388 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 0.000000047 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= -8.41D-11 DEPred=-1.50D-11 R= 5.59D+00 Trust test= 5.59D+00 RLast= 8.03D-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 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-4.42474585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882620D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 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R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000026 0.000004 NO Predicted change in Energy=-1.551855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981720 6.703362 2 9 0 -2.019126 10.795479 2.824707 3 9 0 2.458112 9.483330 0.049527 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084608 11.154927 5.098722 6 7 0 2.103597 10.869115 5.935401 7 7 0 2.711645 12.476445 4.463111 8 7 0 -0.528919 7.361615 6.475422 9 7 0 3.815435 4.270363 11.915543 10 6 0 3.051748 11.688493 5.515756 11 6 0 1.465376 12.105476 4.226610 12 6 0 -0.144992 10.402893 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387789 8.320201 4.370313 15 6 0 -1.375313 7.097883 3.445199 16 6 0 -1.519084 7.872601 5.797875 17 6 0 -2.201536 7.295839 8.059981 18 6 0 -0.887851 7.036259 7.763463 19 6 0 3.017120 4.742025 11.213144 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089551 6.420098 10.051925 22 6 0 0.857734 5.856862 10.892159 23 6 0 2.035655 5.320764 10.350528 24 6 0 2.253388 5.355762 8.965935 25 6 0 1.296607 5.918272 8.134723 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200300 9.326769 2.029630 28 6 0 1.345776 9.805292 0.735366 29 6 0 0.387846 10.604200 0.126934 30 6 0 -0.755477 10.928779 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022042 11.722459 5.992459 33 1 0 0.810987 12.491648 3.458172 34 1 0 0.855568 7.946881 5.349865 35 1 0 -2.243422 8.954071 4.123287 36 1 0 -2.739602 7.103059 8.977558 37 1 0 -0.985842 6.854446 10.483509 38 1 0 0.697925 5.836710 11.965259 39 1 0 3.166181 4.940336 8.551264 40 1 0 1.456534 5.940797 7.062118 41 1 0 1.970600 8.710540 2.476550 42 1 0 0.536255 10.961495 -0.886372 43 1 0 -1.537081 11.549961 0.426747 44 1 0 -0.973299 11.057945 4.870496 45 1 0 -0.280343 10.077082 6.175392 46 1 0 -0.495813 6.482832 3.648751 47 1 0 -2.271330 6.491207 3.599227 48 1 0 -1.345528 7.410961 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623641 4.241398 4.795003 0.000000 5 N 5.412416 3.864390 5.493189 2.824619 0.000000 6 N 5.910260 5.165142 6.057194 3.048399 1.349096 7 N 7.602418 5.281118 5.338796 4.407889 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346031 9 N 9.345298 12.619927 13.031489 8.923523 10.065967 10 C 7.191941 5.809732 5.924088 3.986394 2.080445 11 C 6.560655 3.977836 5.030825 3.744489 1.345030 12 C 4.052736 3.006708 5.793418 2.422943 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744721 3.804171 5.649433 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299909 9.521808 4.943127 5.870295 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505388 12.141614 7.890482 9.068962 20 C 3.980243 7.582667 9.428238 4.687316 5.980279 21 C 4.700863 8.666020 10.766706 6.000065 6.952084 22 C 6.075454 9.886862 11.544486 6.878650 7.853972 23 C 6.760070 10.151441 11.118276 6.680706 7.907176 24 C 6.290420 9.249842 9.827566 5.533095 7.067651 25 C 4.973107 7.935837 8.912302 4.403714 6.056798 26 C 5.254106 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574194 28 C 7.602112 4.082693 1.345856 4.032708 4.574778 29 C 7.847051 3.620509 2.355493 4.945423 5.050490 30 C 6.924631 2.347068 3.613778 4.796094 4.634355 31 C 5.592081 1.355991 4.072803 3.683832 3.627740 32 H 7.984317 6.884014 6.540491 4.705182 3.122399 33 H 6.735185 3.359734 4.835480 4.234698 2.133798 34 H 4.082473 4.770200 5.746513 0.978423 3.226003 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211839 10.601493 6.004569 6.788783 37 H 4.427233 8.675061 11.297781 6.503507 7.195613 38 H 6.777359 10.748091 12.584942 7.897611 8.693808 39 H 7.115854 9.693481 9.665386 5.728348 7.407708 40 H 4.910987 7.321462 7.920172 3.569731 5.583942 41 H 6.562221 4.515097 2.593321 2.247236 3.692668 42 H 8.885881 4.508840 2.598926 5.990174 6.013273 43 H 7.365884 2.559652 4.513849 5.766150 5.371838 44 H 4.112575 2.312553 6.123377 3.364487 2.072793 45 H 3.470341 3.842728 6.736313 2.720304 2.045498 46 H 4.222263 4.647414 5.539231 2.601402 5.140878 47 H 3.518837 4.380668 6.627277 3.931908 5.938105 48 H 4.645732 3.477142 4.927389 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068408 11.139878 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826960 0.000000 11 C 2.203606 1.321642 5.615922 11.226374 2.086229 12 C 2.429332 3.594723 3.342532 9.958026 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157244 10.328866 6.705205 16 C 4.703385 6.393437 1.304071 8.880263 5.960967 17 C 5.984674 7.994717 2.304952 7.760335 7.305169 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138202 10.270224 6.471681 1.163244 8.984144 20 C 5.559810 7.790014 2.454844 5.389723 6.779431 21 C 6.445884 8.704072 3.724362 4.831495 7.628930 22 C 7.158513 9.412147 4.867716 3.508887 8.229661 23 C 7.090992 9.290986 5.075290 2.592341 8.059494 24 C 6.293142 8.437389 4.238790 3.509740 7.255659 25 C 5.477143 7.648051 2.858158 4.832670 6.575329 26 C 3.964580 4.233876 4.395560 11.256471 4.548122 27 C 4.295326 4.257517 5.159175 11.407780 4.599856 28 C 5.361565 4.785054 6.514159 12.717351 5.413771 29 C 6.062365 5.263817 7.187358 13.814383 6.108312 30 C 5.833136 5.240329 6.663798 13.698328 6.068677 31 C 4.854138 4.745709 5.331746 12.485014 5.339368 32 H 2.100448 2.150474 6.321508 9.521521 1.081604 33 H 3.231117 2.150031 6.100523 12.171416 3.146382 34 H 3.231081 4.974767 1.877823 8.086144 4.341704 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847954 8.886483 3.348828 7.721686 8.157819 37 H 6.807900 9.029035 4.065804 5.637417 8.021766 38 H 7.978735 10.218775 5.828276 3.489238 9.021083 39 H 6.566753 8.585600 4.881135 3.491242 7.400339 40 H 5.096715 7.144566 2.510968 5.648938 6.162138 41 H 4.079312 4.321760 4.904913 10.593072 4.390200 42 H 7.000120 5.970290 8.263760 14.812606 6.916898 43 H 6.638023 5.933151 7.425974 14.616238 6.853799 44 H 3.261437 3.969498 4.054148 10.892012 4.124919 45 H 2.523506 4.200100 2.743276 9.134698 3.759601 46 H 5.587951 6.846486 2.960308 9.582366 6.570374 47 H 6.615420 7.835778 3.473630 10.542389 7.682450 48 H 6.030450 6.810521 4.158382 11.272829 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160558 4.732105 4.781804 3.914735 4.692339 18 C 6.613922 4.330552 4.227248 3.662228 4.346128 19 C 10.268397 8.882165 8.852261 8.889932 9.229545 20 C 7.312348 5.297712 5.226335 4.916486 5.464771 21 C 8.287075 6.321768 6.462866 6.129969 6.764718 22 C 9.156634 7.397730 7.523693 7.324267 7.872982 23 C 9.157506 7.596260 7.556288 7.515288 7.904203 24 C 8.284974 6.770652 6.533833 6.570068 6.832348 25 C 7.320063 5.580442 5.285001 5.210184 5.524697 26 C 3.187390 2.502702 1.520221 2.534739 3.001855 27 C 3.552210 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690994 3.804189 4.784424 4.698678 29 C 4.496915 5.048154 4.346782 5.135738 5.139443 30 C 4.208230 4.366492 3.844374 4.425791 4.667765 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522508 4.802873 5.820033 34 H 4.350572 2.660070 1.921381 2.476194 3.053749 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079450 5.685586 5.840669 4.953335 5.698097 37 H 8.528222 6.466928 6.754109 6.299299 7.053280 38 H 9.988648 8.252624 8.483750 8.258398 8.858911 39 H 8.540175 7.240213 6.881394 7.045741 7.166037 40 H 6.785532 5.114565 4.578951 4.582307 4.737120 41 H 3.852733 3.801176 2.722401 3.875239 3.838499 42 H 5.321141 6.093246 5.431090 6.189598 6.110982 43 H 4.874659 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193336 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716516 10.204962 6.706512 27 C 4.869222 7.215421 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577051 8.976826 8.524916 12.813361 9.496713 30 C 5.864424 8.200839 7.933889 12.644178 9.045525 31 C 4.513502 6.829046 6.574371 11.408199 7.713343 32 H 6.750063 7.912177 7.014555 8.774502 7.084400 33 H 5.677943 7.566266 7.154219 11.183169 8.003301 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026580 2.681056 4.593855 2.152746 41 H 4.889912 7.112159 6.239023 9.652584 6.843387 42 H 7.644923 10.048372 9.604957 13.828766 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082797 4.954848 9.800177 6.064189 45 H 2.556704 3.870138 3.483912 8.044565 4.413733 46 H 2.756316 4.798898 4.170232 8.520044 5.051938 47 H 2.703364 4.533281 4.421760 9.433932 5.597710 48 H 3.435156 5.727177 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969130 9.001201 8.951522 7.851814 6.651566 27 C 8.629581 9.523761 9.272715 8.061651 6.992802 28 C 10.015886 10.908195 10.631945 9.400230 8.358338 29 C 10.781469 11.774892 11.625483 10.447693 9.322470 30 C 10.267536 11.364185 11.378695 10.293606 9.075450 31 C 8.911668 10.034850 10.111946 9.078063 7.825085 32 H 7.842161 8.271949 7.995012 7.246001 6.760612 33 H 9.008455 9.964273 10.021276 9.128901 8.081783 34 H 5.033258 5.923277 5.770245 4.663020 3.473500 35 H 6.797715 8.063963 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278702 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177814 8.955692 8.572884 7.310719 6.345545 42 H 11.860112 12.841122 12.662305 11.464761 10.363030 43 H 11.002494 12.152010 12.249439 11.209526 9.957840 44 H 7.009839 8.164825 8.485270 7.726514 6.497991 45 H 5.332676 6.430658 6.739300 6.041339 4.860190 46 H 6.416356 7.395329 7.257586 6.091046 4.863686 47 H 6.811940 7.961174 8.093215 7.110827 5.799065 48 H 7.819025 8.911515 8.890396 7.765936 6.489642 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515593 5.422690 6.202818 6.990155 7.062977 33 H 3.023753 3.494103 3.862148 3.852098 3.419344 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271918 8.291043 9.587809 10.018606 9.198271 37 H 8.272823 9.075223 10.448456 11.099835 10.460966 38 H 9.976800 10.542752 11.928112 12.766012 12.310995 39 H 8.078122 8.101678 9.384558 10.524630 10.513304 40 H 5.842187 6.070947 7.414470 8.425330 8.267202 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903728 4.955803 4.027120 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685964 4.787275 5.492698 5.259215 47 H 4.009713 4.749344 5.680520 6.003728 5.435136 48 H 2.665282 3.207411 3.967532 4.284915 3.887967 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969354 4.922946 0.000000 35 H 2.821327 7.100268 4.720831 3.481762 0.000000 36 H 7.828067 8.716048 8.491595 5.176624 5.218849 37 H 9.081389 8.303372 9.184879 5.562240 6.814864 38 H 10.966961 9.020318 10.801459 6.945582 8.936778 39 H 9.376424 7.299121 9.407913 4.962580 8.061071 40 H 7.075006 6.415109 7.504585 2.705058 5.604125 41 H 3.371173 5.063762 4.074931 3.175281 4.530897 42 H 3.392059 7.749070 4.614316 6.934011 6.070670 43 H 2.137671 7.868338 3.948384 6.553170 4.571866 44 H 2.794452 5.162732 2.689580 3.640505 2.568622 45 H 4.095213 4.609907 3.795315 2.551381 3.053845 46 H 4.260978 7.304634 6.152229 2.619821 3.063715 47 H 4.434543 8.526435 6.747286 3.867973 2.518158 48 H 3.081186 7.766450 5.620254 3.720715 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324946 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303758 4.963536 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187374 8.734817 9.995709 7.248862 5.381744 42 H 11.086743 12.184368 13.836690 11.499558 9.446312 43 H 9.712741 11.112614 13.068043 11.481097 9.189809 44 H 5.968995 7.012523 8.966044 8.252787 6.073919 45 H 4.769161 5.426139 7.242950 6.626420 4.572950 46 H 5.815106 6.862372 8.426553 6.310636 3.969450 47 H 5.433239 7.012686 8.901423 7.516276 5.117766 48 H 6.732368 8.112310 9.908609 8.019874 5.635961 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952276 4.506311 0.000000 45 H 4.540442 7.163626 6.065944 1.773425 0.000000 46 H 3.524192 6.456851 6.094370 4.759446 4.398748 47 H 4.917298 6.927237 6.016207 4.914887 4.843465 48 H 3.562546 5.190040 4.588580 4.421625 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594911848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050937597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000030 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2753. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3194 2703. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1277 220. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000309 -0.000003073 -0.000001916 2 9 -0.000000517 -0.000001501 -0.000000869 3 9 0.000002208 0.000002852 0.000001380 4 8 0.000000665 0.000000793 0.000000450 5 7 -0.000002059 0.000000700 0.000001066 6 7 -0.000002328 0.000001393 0.000001385 7 7 -0.000002813 0.000002235 0.000002134 8 7 0.000000482 -0.000000973 -0.000000701 9 7 0.000000082 0.000001714 0.000001168 10 6 -0.000002744 0.000002359 0.000002120 11 6 -0.000002451 0.000001129 0.000001179 12 6 -0.000001349 -0.000000173 0.000000122 13 6 0.000000051 -0.000000191 -0.000000081 14 6 0.000000855 -0.000001159 -0.000001082 15 6 0.000002296 -0.000001125 -0.000001279 16 6 0.000000365 -0.000001735 -0.000001093 17 6 -0.000000334 -0.000002694 -0.000001654 18 6 -0.000000024 -0.000001492 -0.000000956 19 6 -0.000000038 0.000001266 0.000000726 20 6 -0.000000026 -0.000000773 -0.000000610 21 6 -0.000000786 -0.000001263 -0.000000612 22 6 -0.000000858 -0.000000554 -0.000000179 23 6 0.000000161 0.000000439 0.000000347 24 6 0.000000770 0.000000981 0.000000462 25 6 0.000000720 0.000000366 0.000000002 26 6 0.000000580 0.000000258 0.000000016 27 6 0.000001171 0.000001382 0.000000700 28 6 0.000001553 0.000001802 0.000000728 29 6 0.000001181 0.000001056 0.000000455 30 6 0.000000473 -0.000000055 -0.000000083 31 6 0.000000280 -0.000000432 -0.000000432 32 1 -0.000003038 0.000003047 0.000002698 33 1 -0.000002286 0.000000814 0.000001014 34 1 0.000000562 0.000000505 0.000000083 35 1 0.000000397 -0.000001970 -0.000001359 36 1 -0.000000781 -0.000003288 -0.000002010 37 1 -0.000001360 -0.000002121 -0.000001057 38 1 -0.000001333 -0.000000939 -0.000000301 39 1 0.000001354 0.000001846 0.000000889 40 1 0.000001332 0.000000650 0.000000167 41 1 0.000001516 0.000001972 0.000000961 42 1 0.000001464 0.000001389 0.000000571 43 1 0.000000222 -0.000000645 -0.000000459 44 1 -0.000001841 -0.000001036 -0.000000183 45 1 -0.000001726 -0.000000680 -0.000000088 46 1 0.000002793 -0.000000364 -0.000000842 47 1 0.000002802 -0.000001862 -0.000001835 48 1 0.000002669 -0.000000852 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001388 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 0.000000030 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= 6.82D-11 DEPred=-1.55D-11 R=-4.40D+00 Trust test=-4.40D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.43911967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91796 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 -0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 -0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 -0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83546 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94220 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09609 D14 -1.55950 0.00000 0.00000 -0.00000 -0.00000 -1.55950 D15 2.58407 -0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53485 -0.00000 0.00000 -0.00001 -0.00001 0.53484 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66616 D19 -2.71537 -0.00000 0.00000 -0.00001 -0.00001 -2.71538 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 -3.13816 -0.00000 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-0.00000 -0.00000 0.03180 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.587468D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981722 6.703364 2 9 0 -2.019125 10.795484 2.824708 3 9 0 2.458105 9.483319 0.049521 4 8 0 1.048857 8.394395 4.501523 5 7 0 1.084612 11.154927 5.098721 6 7 0 2.103599 10.869117 5.935404 7 7 0 2.711655 12.476436 4.463107 8 7 0 -0.528919 7.361618 6.475423 9 7 0 3.815436 4.270365 11.915545 10 6 0 3.051753 11.688489 5.515757 11 6 0 1.465385 12.105470 4.226604 12 6 0 -0.144989 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201969 14 6 0 -1.387789 8.320205 4.370315 15 6 0 -1.375316 7.097887 3.445201 16 6 0 -1.519084 7.872604 5.797877 17 6 0 -2.201537 7.295839 8.059982 18 6 0 -0.887851 7.036259 7.763464 19 6 0 3.017121 4.742027 11.213145 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089562 6.420076 10.051924 22 6 0 0.857723 5.856840 10.892158 23 6 0 2.035655 5.320765 10.350530 24 6 0 2.253400 5.355787 8.965939 25 6 0 1.296618 5.918296 8.134726 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200296 9.326766 2.029628 28 6 0 1.345770 9.805285 0.735362 29 6 0 0.387841 10.604195 0.126931 30 6 0 -0.755479 10.928778 0.851345 31 6 0 -0.898597 10.448956 2.144233 32 1 0 4.022045 11.722455 5.992462 33 1 0 0.811000 12.491640 3.458163 34 1 0 0.855568 7.946883 5.349864 35 1 0 -2.243422 8.954076 4.123290 36 1 0 -2.739604 7.103060 8.977558 37 1 0 -0.985863 6.854404 10.483507 38 1 0 0.697904 5.836670 11.965256 39 1 0 3.166202 4.940379 8.551269 40 1 0 1.456554 5.940837 7.062123 41 1 0 1.970596 8.710535 2.476547 42 1 0 0.536249 10.961488 -0.886376 43 1 0 -1.537083 11.549961 0.426747 44 1 0 -0.973296 11.057950 4.870498 45 1 0 -0.280340 10.077085 6.175392 46 1 0 -0.495816 6.482836 3.648750 47 1 0 -2.271333 6.491211 3.599232 48 1 0 -1.345533 7.410965 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412419 3.864391 5.493193 2.824617 0.000000 6 N 5.910261 5.165143 6.057205 3.048400 1.349096 7 N 7.602422 5.281120 5.338800 4.407883 2.190356 8 N 2.553866 5.228754 7.397036 2.729889 4.346031 9 N 9.345299 12.619929 13.031491 8.923525 10.065967 10 C 7.191943 5.809734 5.924098 3.986392 2.080445 11 C 6.560659 3.977837 5.030824 3.744482 1.345030 12 C 4.052740 3.006708 5.793420 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744719 3.804172 5.649428 2.945058 5.024435 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299912 9.521807 4.943129 5.870299 18 C 2.541923 6.308951 8.757194 4.029347 5.287239 19 C 8.184716 11.505390 12.141616 7.890484 9.068962 20 C 3.980243 7.582668 9.428239 4.687318 5.980280 21 C 4.700862 8.666029 10.766714 6.000074 6.952103 22 C 6.075454 9.886870 11.544494 6.878658 7.853988 23 C 6.760071 10.151442 11.118277 6.680708 7.907176 24 C 6.290422 9.249837 9.827560 5.533089 7.067636 25 C 4.973109 7.935831 8.912294 4.403706 6.056780 26 C 5.254107 2.376366 3.627589 2.356926 2.961220 27 C 6.423441 3.626838 2.351045 2.646226 3.574198 28 C 7.602111 4.082693 1.345856 4.032708 4.574783 29 C 7.847051 3.620508 2.355493 4.945423 5.050494 30 C 6.924632 2.347068 3.613778 4.796094 4.634358 31 C 5.592083 1.355991 4.072803 3.683832 3.627742 32 H 7.984317 6.884016 6.540504 4.705181 3.122399 33 H 6.735191 3.359735 4.835472 4.234689 2.133798 34 H 4.082474 4.770199 5.746512 0.978423 3.226001 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211841 10.601492 6.004571 6.788787 37 H 4.427232 8.675077 11.297795 6.503522 7.195645 38 H 6.777358 10.748103 12.584955 7.897623 8.693832 39 H 7.115856 9.693471 9.665372 5.728335 7.407680 40 H 4.910990 7.321450 7.920156 3.569711 5.583908 41 H 6.562220 4.515097 2.593322 2.247236 3.692670 42 H 8.885881 4.508840 2.598926 5.990174 6.013277 43 H 7.365885 2.559652 4.513849 5.766150 5.371841 44 H 4.112579 2.312553 6.123381 3.364487 2.072794 45 H 3.470345 3.842728 6.736315 2.720303 2.045497 46 H 4.222262 4.647414 5.539223 2.601402 5.140876 47 H 3.518833 4.380670 6.627272 3.931908 5.938105 48 H 4.645730 3.477142 4.927385 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380603 0.000000 9 N 9.068407 11.139873 7.617361 0.000000 10 C 1.321541 1.358160 5.697718 9.826956 0.000000 11 C 2.203607 1.321642 5.615921 11.226371 2.086229 12 C 2.429331 3.594723 3.342533 9.958027 3.465685 13 C 3.269804 4.340612 2.936964 9.934408 4.233513 14 C 4.597417 5.838519 2.467393 10.020242 5.689193 15 C 5.703169 6.831417 3.157244 10.328868 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984676 7.994720 2.304952 7.760336 7.305171 18 C 5.194360 7.310563 1.376132 6.856446 6.497378 19 C 8.138200 10.270220 6.471682 1.163244 8.984140 20 C 5.559810 7.790014 2.454844 5.389724 6.779430 21 C 6.445903 8.704091 3.724365 4.831495 7.628948 22 C 7.158529 9.412163 4.867718 3.508887 8.229677 23 C 7.090991 9.290982 5.075290 2.592341 8.059491 24 C 6.293122 8.437366 4.238788 3.509740 7.255635 25 C 5.477122 7.648028 2.858156 4.832671 6.575305 26 C 3.964584 4.233876 4.395560 11.256473 4.548125 27 C 4.295334 4.257517 5.159175 11.407783 4.599862 28 C 5.361574 4.785057 6.514159 12.717353 5.413780 29 C 6.062373 5.263822 7.187358 13.814385 6.108320 30 C 5.833142 5.240333 6.663799 13.698330 6.068683 31 C 4.854142 4.745711 5.331747 12.485016 5.339372 32 H 2.100447 2.150474 6.321505 9.521515 1.081604 33 H 3.231117 2.150031 6.100522 12.171414 3.146382 34 H 3.231081 4.974761 1.877824 8.086147 4.341701 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847956 8.886488 3.348829 7.721688 8.157821 37 H 6.807932 9.029070 4.065809 5.637416 8.021800 38 H 7.978761 10.218803 5.828278 3.489238 9.021111 39 H 6.566720 8.585560 4.881133 3.491243 7.400299 40 H 5.096676 7.144524 2.510964 5.648938 6.162095 41 H 4.079320 4.321759 4.904912 10.593074 4.390206 42 H 7.000129 5.970295 8.263760 14.812609 6.916907 43 H 6.638028 5.933155 7.425975 14.616240 6.853804 44 H 3.261436 3.969500 4.054149 10.892013 4.124919 45 H 2.523504 4.200100 2.743277 9.134699 3.759599 46 H 5.587951 6.846480 2.960310 9.582369 6.570372 47 H 6.615420 7.835775 3.473628 10.542389 7.682449 48 H 6.030453 6.810519 4.158384 11.272832 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501838 2.481117 17 C 7.160562 4.732109 4.781806 3.914735 4.692338 18 C 6.613924 4.330556 4.227250 3.662228 4.346127 19 C 10.268395 8.882166 8.852263 8.889933 9.229547 20 C 7.312349 5.297715 5.226337 4.916487 5.464771 21 C 8.287093 6.321784 6.462875 6.129973 6.764716 22 C 9.156650 7.397743 7.523702 7.324269 7.872981 23 C 9.157504 7.596262 7.556289 7.515289 7.904205 24 C 8.284955 6.770642 6.533828 6.570067 6.832352 25 C 7.320043 5.580431 5.284994 5.210182 5.524701 26 C 3.187387 2.502703 1.520221 2.534738 3.001854 27 C 3.552207 3.558089 2.529177 3.631827 3.688566 28 C 4.182574 4.690997 3.804189 4.784422 4.698674 29 C 4.496915 5.048155 4.346782 5.135736 5.139439 30 C 4.208232 4.366493 3.844374 4.425790 4.667763 31 C 3.559315 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802871 5.820027 34 H 4.350567 2.660070 1.921380 2.476194 3.053749 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079455 5.685590 5.840671 4.953335 5.698094 37 H 8.528256 6.466954 6.754125 6.299304 7.053277 38 H 9.988674 8.252644 8.483762 8.258401 8.858909 39 H 8.540142 7.240194 6.881383 7.045739 7.166042 40 H 6.785495 5.114541 4.578935 4.582304 4.737128 41 H 3.852728 3.801178 2.722401 3.875237 3.838495 42 H 5.321142 6.093248 5.431090 6.189596 6.110978 43 H 4.874661 5.049288 4.694473 5.099544 5.381282 44 H 2.731128 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773224 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976826 8.524917 12.813363 9.496714 30 C 5.864424 8.200840 7.933890 12.644180 9.045526 31 C 4.513503 6.829047 6.574373 11.408201 7.713345 32 H 6.750061 7.912177 7.014554 8.774496 7.084398 33 H 5.677944 7.566272 7.154222 11.183167 8.003302 34 H 2.417685 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747035 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593855 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048372 9.604958 13.828768 10.569448 43 H 6.509403 8.763866 8.638428 13.543823 9.826005 44 H 3.362194 5.082802 4.954852 9.800178 6.064192 45 H 2.556705 3.870143 3.483915 8.044566 4.413736 46 H 2.756316 4.798898 4.170233 8.520047 5.051939 47 H 2.703363 4.533276 4.421757 9.433932 5.597707 48 H 3.435156 5.727175 5.397663 10.191041 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969139 9.001209 8.951524 7.851808 6.651559 27 C 8.629590 9.523769 9.272717 8.061644 6.992794 28 C 10.015895 10.908204 10.631947 9.400224 8.358331 29 C 10.781478 11.774901 11.625485 10.447687 9.322463 30 C 10.267546 11.364194 11.378697 10.293600 9.075444 31 C 8.911677 10.034858 10.111948 9.078057 7.825079 32 H 7.842179 8.271965 7.995007 7.245974 6.760586 33 H 9.008473 9.964288 10.021275 9.128884 8.081765 34 H 5.033267 5.923285 5.770247 4.663015 3.473492 35 H 6.797719 8.063966 8.383911 7.524649 6.151380 36 H 2.939975 4.261398 5.278705 5.289913 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085122 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177823 8.955700 8.572886 7.310712 6.345537 42 H 11.860121 12.841131 12.662307 11.464754 10.363023 43 H 11.002503 12.152018 12.249441 11.209521 9.957834 44 H 7.009853 8.164837 8.485271 7.726504 6.497980 45 H 5.332693 6.430671 6.739302 6.041328 4.860177 46 H 6.416355 7.395329 7.257589 6.091052 4.863692 47 H 6.811932 7.961167 8.093214 7.110832 5.799070 48 H 7.819025 8.911515 8.890398 7.765940 6.489646 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422698 6.202829 6.990165 7.062984 33 H 3.023746 3.494094 3.862140 3.852093 3.419341 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271919 8.291044 9.587809 10.018606 9.198272 37 H 8.272839 9.075238 10.448471 11.099850 10.460982 38 H 9.976812 10.542764 11.928125 12.766025 12.311008 39 H 8.078110 8.101665 9.384545 10.524618 10.513293 40 H 5.842171 6.070930 7.414454 8.425316 8.267188 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973920 4.903732 4.955806 4.027123 45 H 3.453105 4.465716 5.684368 6.108044 5.412635 46 H 3.330246 3.685958 4.787268 5.492692 5.259211 47 H 4.009712 4.749340 5.680517 6.003725 5.435135 48 H 2.665281 3.207408 3.967528 4.284912 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375217 0.000000 33 H 2.970134 4.162347 0.000000 34 H 4.428717 4.969352 4.922940 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828068 8.716049 8.491602 5.176626 5.218848 37 H 9.081405 8.303406 9.184912 5.562254 6.814870 38 H 10.966973 9.020346 10.801484 6.945594 8.936782 39 H 9.376413 7.299077 9.407883 4.962569 8.061067 40 H 7.074992 6.415063 7.504551 2.705039 5.604121 41 H 3.371173 5.063770 4.074921 3.175280 4.530896 42 H 3.392059 7.749082 4.614311 6.934010 6.070669 43 H 2.137670 7.868345 3.948384 6.553170 4.571866 44 H 2.794454 5.162732 2.689585 3.640504 2.568624 45 H 4.095214 4.609905 3.795317 2.551380 3.053844 46 H 4.260976 7.304633 6.152221 2.619821 3.063714 47 H 4.434543 8.526434 6.747283 3.867972 2.518159 48 H 3.081184 7.766453 5.620248 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324935 0.000000 38 H 4.727214 2.463014 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756825 4.301846 4.962571 2.478179 0.000000 41 H 8.187374 8.734832 9.995721 7.248848 5.381725 42 H 11.086743 12.184384 13.836703 11.499546 9.446297 43 H 9.712742 11.112630 13.068055 11.481086 9.189796 44 H 5.968999 7.012549 8.966063 8.252769 6.073898 45 H 4.769165 5.426168 7.242970 6.626401 4.572924 46 H 5.815105 6.862369 8.426551 6.310645 3.969461 47 H 5.433234 7.012674 8.901413 7.516285 5.117780 48 H 6.732366 8.112309 9.908608 8.019879 5.635967 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952279 4.506313 0.000000 45 H 4.540443 7.163627 6.065945 1.773424 0.000000 46 H 3.524186 6.456845 6.094367 4.759446 4.398747 47 H 4.917293 6.927234 6.016206 4.914888 4.843465 48 H 3.562543 5.190036 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593603623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049629433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2797 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2422 616. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000188 -0.000003105 -0.000001983 2 9 -0.000000459 -0.000001526 -0.000000879 3 9 0.000002211 0.000002861 0.000001362 4 8 0.000000647 0.000000792 0.000000365 5 7 -0.000002056 0.000000710 0.000000873 6 7 -0.000002282 0.000001458 0.000001462 7 7 -0.000002811 0.000002224 0.000002079 8 7 0.000000406 -0.000000904 -0.000000748 9 7 0.000000058 0.000001750 0.000001143 10 6 -0.000002734 0.000002321 0.000002102 11 6 -0.000002385 0.000001239 0.000001390 12 6 -0.000001463 -0.000000424 0.000000064 13 6 0.000000159 -0.000000102 -0.000000138 14 6 0.000000762 -0.000001308 -0.000000973 15 6 0.000002369 -0.000001061 -0.000001206 16 6 0.000000370 -0.000001625 -0.000001194 17 6 -0.000000446 -0.000002657 -0.000001662 18 6 -0.000000015 -0.000001495 -0.000000950 19 6 -0.000000110 0.000001271 0.000000651 20 6 0.000000001 -0.000000820 -0.000000485 21 6 -0.000000746 -0.000001237 -0.000000608 22 6 -0.000000601 -0.000000643 -0.000000268 23 6 0.000000021 0.000000521 0.000000384 24 6 0.000000743 0.000000957 0.000000583 25 6 0.000000785 0.000000270 0.000000047 26 6 0.000000520 0.000000284 0.000000077 27 6 0.000001256 0.000001408 0.000000614 28 6 0.000001516 0.000001771 0.000000858 29 6 0.000001213 0.000001071 0.000000412 30 6 0.000000526 -0.000000053 -0.000000169 31 6 0.000000169 -0.000000422 -0.000000279 32 1 -0.000003045 0.000003069 0.000002665 33 1 -0.000002287 0.000000792 0.000001040 34 1 0.000000569 0.000000444 0.000000220 35 1 0.000000368 -0.000001953 -0.000001356 36 1 -0.000000731 -0.000003325 -0.000001980 37 1 -0.000001381 -0.000002069 -0.000001060 38 1 -0.000001332 -0.000000910 -0.000000335 39 1 0.000001317 0.000001831 0.000000890 40 1 0.000001307 0.000000648 0.000000109 41 1 0.000001503 0.000001980 0.000000943 42 1 0.000001451 0.000001391 0.000000584 43 1 0.000000212 -0.000000642 -0.000000471 44 1 -0.000001853 -0.000001000 -0.000000270 45 1 -0.000001736 -0.000000663 -0.000000034 46 1 0.000002754 -0.000000369 -0.000000862 47 1 0.000002781 -0.000001890 -0.000001853 48 1 0.000002667 -0.000000859 -0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003325 RMS 0.000001387 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 0.000000034 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= -4.27D-11 DEPred=-4.59D-12 R= 9.32D+00 Trust test= 9.32D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.26288312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 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0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.724378D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981722 6.703363 2 9 0 -2.019127 10.795476 2.824706 3 9 0 2.458115 9.483334 0.049529 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084606 11.154927 5.098722 6 7 0 2.103595 10.869115 5.935402 7 7 0 2.711642 12.476447 4.463114 8 7 0 -0.528919 7.361613 6.475420 9 7 0 3.815435 4.270362 11.915542 10 6 0 3.051746 11.688494 5.515758 11 6 0 1.465373 12.105477 4.226612 12 6 0 -0.144993 10.402892 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387788 8.320199 4.370312 15 6 0 -1.375311 7.097881 3.445198 16 6 0 -1.519083 7.872599 5.797875 17 6 0 -2.201535 7.295841 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742024 11.213143 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089546 6.420107 10.051925 22 6 0 0.857738 5.856870 10.892159 23 6 0 2.035655 5.320763 10.350527 24 6 0 2.253384 5.355753 8.965933 25 6 0 1.296603 5.918264 8.134721 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200301 9.326771 2.029631 28 6 0 1.345777 9.805294 0.735367 29 6 0 0.387848 10.604202 0.126935 30 6 0 -0.755476 10.928779 0.851346 31 6 0 -0.898597 10.448953 2.144233 32 1 0 4.022039 11.722461 5.992461 33 1 0 0.810984 12.491650 3.458174 34 1 0 0.855568 7.946880 5.349864 35 1 0 -2.243422 8.954069 4.123285 36 1 0 -2.739600 7.103064 8.977559 37 1 0 -0.985834 6.854461 10.483510 38 1 0 0.697933 5.836724 11.965260 39 1 0 3.166174 4.940320 8.551261 40 1 0 1.456526 5.940782 7.062115 41 1 0 1.970602 8.710542 2.476551 42 1 0 0.536257 10.961498 -0.886371 43 1 0 -1.537081 11.549960 0.426747 44 1 0 -0.973301 11.057944 4.870496 45 1 0 -0.280345 10.077081 6.175392 46 1 0 -0.495811 6.482831 3.648750 47 1 0 -2.271328 6.491204 3.599226 48 1 0 -1.345525 7.410959 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890315 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412412 3.864391 5.493188 2.824619 0.000000 6 N 5.910256 5.165142 6.057192 3.048398 1.349096 7 N 7.602415 5.281119 5.338795 4.407889 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619926 13.031488 8.923523 10.065967 10 C 7.191937 5.809733 5.924086 3.986394 2.080445 11 C 6.560651 3.977836 5.030825 3.744490 1.345030 12 C 4.052733 3.006708 5.793417 2.422943 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744723 3.804171 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299908 9.521808 4.943126 5.870291 18 C 2.541923 6.308948 8.757194 4.029345 5.287235 19 C 8.184715 11.505388 12.141614 7.890481 9.068962 20 C 3.980243 7.582666 9.428238 4.687315 5.980277 21 C 4.700863 8.666017 10.766702 6.000061 6.952077 22 C 6.075454 9.886860 11.544483 6.878647 7.853966 23 C 6.760070 10.151440 11.118275 6.680705 7.907175 24 C 6.290420 9.249844 9.827569 5.533098 7.067657 25 C 4.973107 7.935839 8.912305 4.403717 6.056804 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351046 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847051 3.620508 2.355493 4.945423 5.050490 30 C 6.924630 2.347068 3.613778 4.796094 4.634355 31 C 5.592080 1.355991 4.072803 3.683832 3.627740 32 H 7.984313 6.884015 6.540489 4.705182 3.122399 33 H 6.735181 3.359735 4.835481 4.234699 2.133798 34 H 4.082473 4.770200 5.746513 0.978423 3.226003 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211837 10.601493 6.004568 6.788779 37 H 4.427233 8.675055 11.297775 6.503501 7.195601 38 H 6.777359 10.748087 12.584938 7.897606 8.693798 39 H 7.115854 9.693484 9.665391 5.728353 7.407718 40 H 4.910986 7.321466 7.920178 3.569738 5.583954 41 H 6.562221 4.515097 2.593322 2.247236 3.692667 42 H 8.885881 4.508840 2.598926 5.990174 6.013272 43 H 7.365882 2.559652 4.513849 5.766150 5.371838 44 H 4.112571 2.312553 6.123377 3.364487 2.072793 45 H 3.470337 3.842728 6.736312 2.720304 2.045498 46 H 4.222265 4.647414 5.539233 2.601402 5.140878 47 H 3.518841 4.380667 6.627279 3.931908 5.938105 48 H 4.645734 3.477142 4.927390 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068408 11.139878 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826960 0.000000 11 C 2.203606 1.321642 5.615923 11.226374 2.086229 12 C 2.429332 3.594723 3.342532 9.958026 3.465685 13 C 3.269801 4.340615 2.936963 9.934405 4.233513 14 C 4.597417 5.838522 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157243 10.328864 6.705205 16 C 4.703384 6.393437 1.304071 8.880262 5.960967 17 C 5.984670 7.994713 2.304952 7.760335 7.305165 18 C 5.194357 7.310560 1.376132 6.856445 6.497375 19 C 8.138201 10.270224 6.471681 1.163244 8.984144 20 C 5.559808 7.790013 2.454844 5.389723 6.779430 21 C 6.445876 8.704064 3.724362 4.831495 7.628921 22 C 7.158506 9.412140 4.867715 3.508887 8.229654 23 C 7.090992 9.290985 5.075289 2.592341 8.059494 24 C 6.293149 8.437396 4.238790 3.509739 7.255667 25 C 5.477150 7.648059 2.858158 4.832670 6.575337 26 C 3.964579 4.233877 4.395560 11.256470 4.548122 27 C 4.295324 4.257516 5.159175 11.407780 4.599855 28 C 5.361563 4.785053 6.514160 12.717350 5.413770 29 C 6.062364 5.263817 7.187358 13.814382 6.108311 30 C 5.833135 5.240329 6.663798 13.698327 6.068677 31 C 4.854138 4.745710 5.331746 12.485014 5.339368 32 H 2.100448 2.150474 6.321508 9.521521 1.081604 33 H 3.231117 2.150031 6.100524 12.171416 3.146382 34 H 3.231081 4.974767 1.877823 8.086144 4.341704 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847949 8.886478 3.348828 7.721685 8.157814 37 H 6.807886 9.029021 4.065803 5.637417 8.021751 38 H 7.978724 10.218764 5.828275 3.489238 9.021071 39 H 6.566765 8.585613 4.881136 3.491242 7.400353 40 H 5.096729 7.144581 2.510969 5.648938 6.162154 41 H 4.079310 4.321760 4.904913 10.593071 4.390199 42 H 7.000119 5.970289 8.263761 14.812605 6.916897 43 H 6.638023 5.933151 7.425974 14.616237 6.853798 44 H 3.261437 3.969498 4.054148 10.892012 4.124919 45 H 2.523506 4.200100 2.743277 9.134698 3.759601 46 H 5.587950 6.846486 2.960307 9.582364 6.570374 47 H 6.615420 7.835778 3.473629 10.542388 7.682450 48 H 6.030450 6.810521 4.158382 11.272827 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160554 4.732102 4.781803 3.914735 4.692341 18 C 6.613921 4.330551 4.227248 3.662228 4.346128 19 C 10.268397 8.882164 8.852261 8.889931 9.229544 20 C 7.312347 5.297711 5.226335 4.916486 5.464771 21 C 8.287068 6.321762 6.462862 6.129968 6.764719 22 C 9.156628 7.397726 7.523691 7.324266 7.872982 23 C 9.157506 7.596260 7.556287 7.515288 7.904202 24 C 8.284980 6.770657 6.533836 6.570069 6.832346 25 C 7.320069 5.580447 5.285004 5.210185 5.524695 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552210 3.558087 2.529177 3.631829 3.688571 28 C 4.182575 4.690994 3.804189 4.784424 4.698680 29 C 4.496915 5.048153 4.346782 5.135738 5.139444 30 C 4.208231 4.366491 3.844374 4.425791 4.667765 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593404 7.550276 33 H 1.080671 2.848672 3.522509 4.802874 5.820034 34 H 4.350573 2.660071 1.921381 2.476194 3.053748 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079445 5.685582 5.840668 4.953336 5.698099 37 H 8.528210 6.466918 6.754103 6.299297 7.053282 38 H 9.988638 8.252617 8.483746 8.258396 8.858911 39 H 8.540187 7.240220 6.881398 7.045742 7.166034 40 H 6.785545 5.114574 4.578957 4.582309 4.737117 41 H 3.852733 3.801176 2.722401 3.875239 3.838500 42 H 5.321140 6.093246 5.431090 6.189598 6.110983 43 H 4.874659 5.049287 4.694473 5.099544 5.381284 44 H 2.731124 1.090579 2.193336 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717579 1.402858 26 C 3.850555 6.217557 5.716515 10.204961 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877231 11.756439 8.695975 29 C 6.577051 8.976825 8.524916 12.813361 9.496712 30 C 5.864424 8.200838 7.933888 12.644178 9.045524 31 C 4.513502 6.829045 6.574370 11.408199 7.713342 32 H 6.750062 7.912172 7.014553 8.774501 7.084399 33 H 5.677943 7.566262 7.154218 11.183169 8.003300 34 H 2.417685 4.136964 3.113551 7.022922 3.710320 35 H 2.120965 4.271891 4.332028 9.781651 5.694079 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747041 2.727876 4.584582 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673415 3.409659 40 H 3.766228 4.026578 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763863 8.638426 13.543820 9.826003 44 H 3.362191 5.082794 4.954847 9.800177 6.064188 45 H 2.556703 3.870135 3.483910 8.044565 4.413732 46 H 2.756316 4.798900 4.170232 8.520042 5.051937 47 H 2.703365 4.533283 4.421760 9.433931 5.597710 48 H 3.435156 5.727178 5.397663 10.191036 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969127 9.001198 8.951522 7.851816 6.651569 27 C 8.629578 9.523758 9.272714 8.061653 6.992805 28 C 10.015883 10.908192 10.631945 9.400233 8.358341 29 C 10.781466 11.774889 11.625482 10.447695 9.322473 30 C 10.267533 11.364182 11.378695 10.293608 9.075452 31 C 8.911665 10.034847 10.111945 9.078065 7.825088 32 H 7.842152 8.271940 7.995011 7.246009 6.760620 33 H 9.008448 9.964267 10.021275 9.128907 8.081789 34 H 5.033255 5.923274 5.770245 4.663023 3.473503 35 H 6.797714 8.063963 8.383910 7.524651 6.151383 36 H 2.939979 4.261401 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177811 8.955689 8.572883 7.310722 6.345548 42 H 11.860109 12.841119 12.662305 11.464763 10.363032 43 H 11.002491 12.152007 12.249439 11.209528 9.957843 44 H 7.009834 8.164821 8.485270 7.726518 6.497995 45 H 5.332670 6.430653 6.739300 6.041343 4.860195 46 H 6.416357 7.395329 7.257585 6.091043 4.863684 47 H 6.811942 7.961175 8.093214 7.110824 5.799061 48 H 7.819025 8.911515 8.890394 7.765934 6.489641 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515593 5.422689 6.202817 6.990154 7.062977 33 H 3.023754 3.494104 3.862148 3.852098 3.419344 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271917 8.291043 9.587809 10.018605 9.198270 37 H 8.272817 9.075217 10.448450 11.099829 10.460961 38 H 9.976795 10.542747 11.928107 12.766007 12.310990 39 H 8.078127 8.101683 9.384562 10.524634 10.513309 40 H 5.842193 6.070953 7.414476 8.425336 8.267207 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973917 4.903728 4.955803 4.027120 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330250 3.685965 4.787276 5.492699 5.259216 47 H 4.009713 4.749344 5.680522 6.003729 5.435137 48 H 2.665282 3.207412 3.967533 4.284917 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970138 4.162347 0.000000 34 H 4.428718 4.969354 4.922947 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828066 8.716043 8.491590 5.176623 5.218849 37 H 9.081384 8.303357 9.184868 5.562235 6.814862 38 H 10.966956 9.020305 10.801449 6.945579 8.936776 39 H 9.376428 7.299137 9.407924 4.962584 8.061072 40 H 7.075011 6.415125 7.504597 2.705066 5.604127 41 H 3.371173 5.063760 4.074932 3.175280 4.530898 42 H 3.392059 7.749069 4.614316 6.934011 6.070670 43 H 2.137670 7.868338 3.948385 6.553170 4.571866 44 H 2.794452 5.162732 2.689579 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053845 46 H 4.260979 7.304634 6.152230 2.619820 3.063715 47 H 4.434543 8.526435 6.747287 3.867972 2.518158 48 H 3.081186 7.766450 5.620255 3.720715 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324949 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303757 4.963536 4.307103 0.000000 40 H 4.756816 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734812 9.995704 7.248867 5.381751 42 H 11.086742 12.184363 13.836685 11.499563 9.446317 43 H 9.712740 11.112608 13.068038 11.481101 9.189814 44 H 5.968991 7.012514 8.966037 8.252793 6.073928 45 H 4.769156 5.426129 7.242942 6.626428 4.572960 46 H 5.815108 6.862373 8.426554 6.310633 3.969446 47 H 5.433242 7.012690 8.901426 7.516271 5.117760 48 H 6.732370 8.112310 9.908609 8.019871 5.635958 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952275 4.506311 0.000000 45 H 4.540442 7.163625 6.065944 1.773425 0.000000 46 H 3.524194 6.456853 6.094370 4.759446 4.398747 47 H 4.917299 6.927238 6.016207 4.914887 4.843465 48 H 3.562546 5.190042 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595843263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051868975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2254 852. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000280 -0.000003071 -0.000001940 2 9 -0.000000497 -0.000001505 -0.000000878 3 9 0.000002205 0.000002852 0.000001379 4 8 0.000000677 0.000000804 0.000000427 5 7 -0.000002064 0.000000793 0.000000975 6 7 -0.000002267 0.000001368 0.000001454 7 7 -0.000002896 0.000002237 0.000002076 8 7 0.000000443 -0.000000962 -0.000000688 9 7 0.000000081 0.000001718 0.000001167 10 6 -0.000002749 0.000002331 0.000002147 11 6 -0.000002399 0.000001141 0.000001197 12 6 -0.000001390 -0.000000243 0.000000099 13 6 0.000000057 -0.000000164 -0.000000090 14 6 0.000000834 -0.000001189 -0.000001044 15 6 0.000002305 -0.000001118 -0.000001268 16 6 0.000000352 -0.000001705 -0.000001141 17 6 -0.000000291 -0.000002702 -0.000001661 18 6 -0.000000025 -0.000001507 -0.000000900 19 6 0.000000034 0.000001217 0.000000784 20 6 -0.000000047 -0.000000763 -0.000000623 21 6 -0.000000754 -0.000001270 -0.000000626 22 6 -0.000000871 -0.000000543 -0.000000183 23 6 0.000000083 0.000000483 0.000000327 24 6 0.000000761 0.000000986 0.000000415 25 6 0.000000712 0.000000357 0.000000034 26 6 0.000000596 0.000000249 0.000000032 27 6 0.000001198 0.000001383 0.000000672 28 6 0.000001530 0.000001802 0.000000753 29 6 0.000001208 0.000001046 0.000000441 30 6 0.000000486 -0.000000050 -0.000000112 31 6 0.000000218 -0.000000414 -0.000000386 32 1 -0.000003037 0.000003053 0.000002692 33 1 -0.000002261 0.000000799 0.000001046 34 1 0.000000555 0.000000488 0.000000112 35 1 0.000000395 -0.000001966 -0.000001360 36 1 -0.000000778 -0.000003293 -0.000002007 37 1 -0.000001371 -0.000002120 -0.000001053 38 1 -0.000001333 -0.000000945 -0.000000307 39 1 0.000001364 0.000001847 0.000000891 40 1 0.000001337 0.000000655 0.000000153 41 1 0.000001513 0.000001973 0.000000958 42 1 0.000001459 0.000001388 0.000000578 43 1 0.000000217 -0.000000643 -0.000000460 44 1 -0.000001843 -0.000001030 -0.000000193 45 1 -0.000001727 -0.000000687 -0.000000062 46 1 0.000002789 -0.000000366 -0.000000845 47 1 0.000002801 -0.000001863 -0.000001836 48 1 0.000002668 -0.000000852 -0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001388 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 0.000000028 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= 5.37D-11 DEPred=-7.72D-12 R=-6.95D+00 Trust test=-6.95D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.48657701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-5.299605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981725 6.703365 2 9 0 -2.019125 10.795482 2.824707 3 9 0 2.458107 9.483321 0.049523 4 8 0 1.048858 8.394396 4.501523 5 7 0 1.084610 11.154929 5.098720 6 7 0 2.103598 10.869119 5.935403 7 7 0 2.711650 12.476440 4.463106 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270361 11.915544 10 6 0 3.051751 11.688493 5.515756 11 6 0 1.465381 12.105472 4.226604 12 6 0 -0.144990 10.402896 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375314 7.097886 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295841 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742024 11.213144 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089559 6.420081 10.051925 22 6 0 0.857725 5.856844 10.892158 23 6 0 2.035655 5.320763 10.350529 24 6 0 2.253396 5.355779 8.965937 25 6 0 1.296615 5.918289 8.134725 26 6 0 0.059697 9.645614 2.766267 27 6 0 1.200297 9.326767 2.029629 28 6 0 1.345772 9.805286 0.735363 29 6 0 0.387843 10.604195 0.126931 30 6 0 -0.755478 10.928777 0.851345 31 6 0 -0.898597 10.448955 2.144233 32 1 0 4.022043 11.722461 5.992461 33 1 0 0.810995 12.491642 3.458163 34 1 0 0.855568 7.946883 5.349865 35 1 0 -2.243422 8.954075 4.123289 36 1 0 -2.739602 7.103064 8.977559 37 1 0 -0.985857 6.854414 10.483508 38 1 0 0.697910 5.836678 11.965257 39 1 0 3.166196 4.940366 8.551267 40 1 0 1.456548 5.940826 7.062122 41 1 0 1.970597 8.710536 2.476549 42 1 0 0.536251 10.961489 -0.886375 43 1 0 -1.537082 11.549960 0.426746 44 1 0 -0.973297 11.057949 4.870498 45 1 0 -0.280340 10.077085 6.175392 46 1 0 -0.495813 6.482835 3.648751 47 1 0 -2.271330 6.491209 3.599231 48 1 0 -1.345531 7.410963 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412416 3.864390 5.493192 2.824618 0.000000 6 N 5.910259 5.165142 6.057202 3.048400 1.349096 7 N 7.602419 5.281118 5.338798 4.407884 2.190356 8 N 2.553866 5.228754 7.397037 2.729889 4.346033 9 N 9.345299 12.619929 13.031491 8.923526 10.065970 10 C 7.191940 5.809733 5.924095 3.986393 2.080445 11 C 6.560656 3.977835 5.030824 3.744484 1.345030 12 C 4.052737 3.006708 5.793420 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744721 3.804172 5.649429 2.945058 5.024436 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299911 9.521807 4.943128 5.870297 18 C 2.541923 6.308951 8.757194 4.029347 5.287239 19 C 8.184716 11.505390 12.141616 7.890484 9.068965 20 C 3.980243 7.582668 9.428239 4.687318 5.980282 21 C 4.700862 8.666028 10.766712 6.000072 6.952100 22 C 6.075454 9.886869 11.544492 6.878656 7.853986 23 C 6.760071 10.151443 11.118277 6.680708 7.907179 24 C 6.290421 9.249839 9.827561 5.533091 7.067643 25 C 4.973108 7.935833 8.912296 4.403708 6.056787 26 C 5.254106 2.376366 3.627589 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574197 28 C 7.602111 4.082693 1.345856 4.032708 4.574781 29 C 7.847050 3.620508 2.355493 4.945423 5.050493 30 C 6.924631 2.347068 3.613778 4.796094 4.634357 31 C 5.592081 1.355991 4.072803 3.683832 3.627741 32 H 7.984315 6.884015 6.540501 4.705182 3.122399 33 H 6.735187 3.359733 4.835473 4.234691 2.133798 34 H 4.082474 4.770199 5.746512 0.978423 3.226002 35 H 2.858042 2.264377 6.243400 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788785 37 H 4.427232 8.675073 11.297792 6.503519 7.195638 38 H 6.777358 10.748100 12.584952 7.897620 8.693828 39 H 7.115856 9.693474 9.665376 5.728339 7.407690 40 H 4.910989 7.321453 7.920160 3.569717 5.583919 41 H 6.562220 4.515097 2.593322 2.247236 3.692670 42 H 8.885880 4.508840 2.598926 5.990174 6.013276 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112574 2.312554 6.123381 3.364487 2.072794 45 H 3.470342 3.842728 6.736314 2.720303 2.045497 46 H 4.222264 4.647414 5.539225 2.601402 5.140876 47 H 3.518836 4.380670 6.627273 3.931908 5.938105 48 H 4.645731 3.477142 4.927385 3.335228 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380606 0.000000 9 N 9.068411 11.139879 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203607 1.321642 5.615922 11.226376 2.086229 12 C 2.429331 3.594722 3.342534 9.958029 3.465685 13 C 3.269803 4.340612 2.936964 9.934408 4.233514 14 C 4.597418 5.838520 2.467392 10.020241 5.689193 15 C 5.703169 6.831417 3.157243 10.328866 6.705205 16 C 4.703386 6.393437 1.304071 8.880263 5.960967 17 C 5.984674 7.994718 2.304952 7.760335 7.305169 18 C 5.194361 7.310563 1.376132 6.856446 6.497379 19 C 8.138205 10.270225 6.471682 1.163244 8.984146 20 C 5.559812 7.790016 2.454844 5.389724 6.779433 21 C 6.445900 8.704088 3.724364 4.831495 7.628946 22 C 7.158528 9.412162 4.867717 3.508887 8.229677 23 C 7.090995 9.290987 5.075290 2.592341 8.059496 24 C 6.293131 8.437376 4.238788 3.509740 7.255646 25 C 5.477131 7.648037 2.858156 4.832671 6.575315 26 C 3.964583 4.233875 4.395561 11.256473 4.548124 27 C 4.295332 4.257517 5.159175 11.407782 4.599861 28 C 5.361572 4.785056 6.514159 12.717353 5.413777 29 C 6.062371 5.263820 7.187358 13.814385 6.108317 30 C 5.833140 5.240330 6.663799 13.698330 6.068681 31 C 4.854141 4.745710 5.331747 12.485017 5.339370 32 H 2.100447 2.150474 6.321508 9.521523 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231083 4.974763 1.877824 8.086147 4.341703 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847954 8.886485 3.348829 7.721688 8.157819 37 H 6.807926 9.029063 4.065808 5.637416 8.021793 38 H 7.978757 10.218799 5.828278 3.489238 9.021107 39 H 6.566733 8.585575 4.881133 3.491243 7.400315 40 H 5.096689 7.144537 2.510965 5.648938 6.162110 41 H 4.079319 4.321759 4.904912 10.593074 4.390205 42 H 7.000126 5.970293 8.263761 14.812609 6.916904 43 H 6.638026 5.933153 7.425975 14.616240 6.853802 44 H 3.261436 3.969499 4.054149 10.892014 4.124919 45 H 2.523504 4.200100 2.743278 9.134700 3.759599 46 H 5.587952 6.846481 2.960309 9.582367 6.570373 47 H 6.615421 7.835775 3.473627 10.542387 7.682449 48 H 6.030453 6.810519 4.158383 11.272830 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322337 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809997 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501838 2.481118 17 C 7.160560 4.732107 4.781805 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268399 8.882167 8.852263 8.889933 9.229545 20 C 7.312350 5.297715 5.226337 4.916487 5.464771 21 C 8.287091 6.321780 6.462873 6.129972 6.764716 22 C 9.156648 7.397741 7.523700 7.324269 7.872981 23 C 9.157508 7.596263 7.556290 7.515289 7.904203 24 C 8.284963 6.770646 6.533830 6.570067 6.832350 25 C 7.320050 5.580435 5.284996 5.210183 5.524699 26 C 3.187387 2.502703 1.520221 2.534738 3.001854 27 C 3.552207 3.558089 2.529177 3.631827 3.688567 28 C 4.182574 4.690996 3.804189 4.784422 4.698675 29 C 4.496914 5.048155 4.346782 5.135736 5.139440 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559313 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157874 6.593405 7.550277 33 H 1.080671 2.848672 3.522504 4.802870 5.820027 34 H 4.350569 2.660070 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079452 5.685587 5.840669 4.953335 5.698096 37 H 8.528249 6.466948 6.754122 6.299303 7.053278 38 H 9.988670 8.252640 8.483760 8.258400 8.858908 39 H 8.540154 7.240200 6.881386 7.045739 7.166039 40 H 6.785506 5.114548 4.578939 4.582304 4.737124 41 H 3.852729 3.801178 2.722401 3.875237 3.838496 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874659 5.049288 4.694473 5.099544 5.381282 44 H 2.731127 1.090579 2.193337 2.813758 4.227906 45 H 3.310540 1.091154 2.181831 2.751614 4.186710 46 H 5.982829 4.209785 2.771396 2.166148 1.092356 47 H 6.773224 4.712259 3.507699 2.172657 1.092990 48 H 5.769082 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760358 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644180 9.045526 31 C 4.513503 6.829046 6.574372 11.408202 7.713344 32 H 6.750062 7.912176 7.014555 8.774503 7.084401 33 H 5.677943 7.566269 7.154222 11.183170 8.003303 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611520 2.942011 37 H 4.824539 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882360 4.631274 2.673416 3.409659 40 H 3.766226 4.026583 2.681057 4.593855 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644923 10.048371 9.604958 13.828768 10.569448 43 H 6.509403 8.763865 8.638427 13.543823 9.826005 44 H 3.362193 5.082798 4.954850 9.800179 6.064191 45 H 2.556705 3.870140 3.483914 8.044567 4.413735 46 H 2.756317 4.798899 4.170232 8.520045 5.051938 47 H 2.703363 4.533278 4.421757 9.433929 5.597707 48 H 3.435156 5.727176 5.397663 10.191039 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969137 9.001208 8.951524 7.851810 6.651561 27 C 8.629588 9.523767 9.272717 8.061646 6.992797 28 C 10.015893 10.908202 10.631947 9.400226 8.358333 29 C 10.781476 11.774899 11.625485 10.447689 9.322465 30 C 10.267544 11.364192 11.378697 10.293602 9.075445 31 C 8.911676 10.034857 10.111948 9.078059 7.825081 32 H 7.842178 8.271965 7.995013 7.245986 6.760597 33 H 9.008470 9.964286 10.021278 9.128890 8.081771 34 H 5.033265 5.923283 5.770247 4.663017 3.473495 35 H 6.797718 8.063966 8.383911 7.524650 6.151380 36 H 2.939975 4.261399 5.278705 5.289912 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177821 8.955698 8.572886 7.310714 6.345539 42 H 11.860119 12.841129 12.662307 11.464756 10.363025 43 H 11.002502 12.152017 12.249441 11.209522 9.957836 44 H 7.009850 8.164835 8.485272 7.726508 6.497983 45 H 5.332689 6.430669 6.739302 6.041332 4.860181 46 H 6.416355 7.395328 7.257587 6.091049 4.863689 47 H 6.811933 7.961168 8.093212 7.110829 5.799067 48 H 7.819024 8.911515 8.890397 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515596 5.422696 6.202826 6.990162 7.062982 33 H 3.023747 3.494095 3.862141 3.852093 3.419340 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272835 9.075234 10.448468 11.099847 10.460979 38 H 9.976809 10.542761 11.928122 12.766022 12.311005 39 H 8.078114 8.101669 9.384548 10.524621 10.513296 40 H 5.842176 6.070934 7.414459 8.425320 8.267192 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465716 5.684367 6.108044 5.412635 46 H 3.330246 3.685959 4.787269 5.492693 5.259212 47 H 4.009712 4.749341 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967529 4.284913 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375216 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969354 4.922942 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716047 8.491598 5.176625 5.218848 37 H 9.081402 8.303400 9.184905 5.562251 6.814869 38 H 10.966971 9.020343 10.801480 6.945591 8.936781 39 H 9.376417 7.299094 9.407893 4.962572 8.061068 40 H 7.074996 6.415079 7.504561 2.705044 5.604122 41 H 3.371173 5.063769 4.074924 3.175280 4.530896 42 H 3.392059 7.749078 4.614311 6.934010 6.070669 43 H 2.137670 7.868342 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689584 3.640505 2.568623 45 H 4.095214 4.609905 3.795317 2.551381 3.053845 46 H 4.260976 7.304634 6.152222 2.619820 3.063714 47 H 4.434543 8.526435 6.747283 3.867971 2.518159 48 H 3.081185 7.766452 5.620248 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324937 0.000000 38 H 4.727215 2.463014 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756824 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734828 9.995718 7.248852 5.381730 42 H 11.086742 12.184380 13.836700 11.499549 9.446301 43 H 9.712741 11.112626 13.068053 11.481089 9.189799 44 H 5.968995 7.012542 8.966058 8.252775 6.073904 45 H 4.769162 5.426161 7.242965 6.626407 4.572932 46 H 5.815107 6.862370 8.426551 6.310640 3.969457 47 H 5.433236 7.012676 8.901415 7.516280 5.117774 48 H 6.732367 8.112309 9.908608 8.019876 5.635965 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952279 4.506313 0.000000 45 H 4.540442 7.163627 6.065946 1.773424 0.000000 46 H 3.524187 6.456847 6.094367 4.759446 4.398747 47 H 4.917294 6.927235 6.016207 4.914888 4.843465 48 H 3.562544 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593793018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049818795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2358 79. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 3 cycles NFock= 3 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 -0.000000134 -0.000003119 -0.000001988 2 9 -0.000000456 -0.000001527 -0.000000879 3 9 0.000002192 0.000002865 0.000001373 4 8 0.000000665 0.000000794 0.000000346 5 7 -0.000002177 0.000000728 0.000000799 6 7 -0.000002170 0.000001422 0.000001566 7 7 -0.000002887 0.000002152 0.000002122 8 7 0.000000457 -0.000000904 -0.000000791 9 7 0.000000005 0.000001783 0.000001096 10 6 -0.000002731 0.000002380 0.000002031 11 6 -0.000002234 0.000001320 0.000001374 12 6 -0.000001508 -0.000000487 0.000000055 13 6 0.000000176 -0.000000092 -0.000000116 14 6 0.000000750 -0.000001328 -0.000000932 15 6 0.000002372 -0.000001061 -0.000001200 16 6 0.000000287 -0.000001590 -0.000001223 17 6 -0.000000466 -0.000002647 -0.000001687 18 6 -0.000000053 -0.000001510 -0.000000867 19 6 0.000000116 0.000001136 0.000000846 20 6 0.000000004 -0.000000816 -0.000000485 21 6 -0.000000752 -0.000001235 -0.000000626 22 6 -0.000000693 -0.000000602 -0.000000236 23 6 -0.000000090 0.000000585 0.000000305 24 6 0.000000759 0.000000963 0.000000467 25 6 0.000000780 0.000000273 0.000000050 26 6 0.000000525 0.000000282 0.000000087 27 6 0.000001286 0.000001405 0.000000583 28 6 0.000001522 0.000001772 0.000000851 29 6 0.000001215 0.000001063 0.000000422 30 6 0.000000548 -0.000000053 -0.000000198 31 6 0.000000128 -0.000000397 -0.000000269 32 1 -0.000003067 0.000003060 0.000002663 33 1 -0.000002304 0.000000781 0.000001038 34 1 0.000000559 0.000000442 0.000000235 35 1 0.000000372 -0.000001951 -0.000001359 36 1 -0.000000723 -0.000003325 -0.000001982 37 1 -0.000001379 -0.000002074 -0.000001060 38 1 -0.000001322 -0.000000924 -0.000000314 39 1 0.000001342 0.000001825 0.000000899 40 1 0.000001312 0.000000653 0.000000103 41 1 0.000001501 0.000001978 0.000000949 42 1 0.000001448 0.000001390 0.000000590 43 1 0.000000211 -0.000000643 -0.000000467 44 1 -0.000001856 -0.000000986 -0.000000279 45 1 -0.000001730 -0.000000665 -0.000000016 46 1 0.000002754 -0.000000370 -0.000000863 47 1 0.000002782 -0.000001888 -0.000001853 48 1 0.000002667 -0.000000857 -0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003325 RMS 0.000001387 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 0.000000031 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= -6.73D-11 DEPred=-5.30D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.51828434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08941 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 -0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 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0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-4.694237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981725 6.703364 2 9 0 -2.019127 10.795476 2.824705 3 9 0 2.458116 9.483332 0.049529 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084605 11.154929 5.098721 6 7 0 2.103595 10.869119 5.935401 7 7 0 2.711640 12.476449 4.463111 8 7 0 -0.528919 7.361613 6.475421 9 7 0 3.815434 4.270358 11.915541 10 6 0 3.051745 11.688498 5.515755 11 6 0 1.465371 12.105478 4.226609 12 6 0 -0.144993 10.402893 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387788 8.320199 4.370313 15 6 0 -1.375310 7.097881 3.445199 16 6 0 -1.519083 7.872600 5.797875 17 6 0 -2.201534 7.295844 8.059983 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017119 4.742021 11.213142 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089547 6.420104 10.051926 22 6 0 0.857737 5.856867 10.892159 23 6 0 2.035654 5.320761 10.350527 24 6 0 2.253384 5.355753 8.965933 25 6 0 1.296603 5.918264 8.134721 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200301 9.326771 2.029631 28 6 0 1.345778 9.805293 0.735367 29 6 0 0.387848 10.604201 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898596 10.448953 2.144233 32 1 0 4.022038 11.722466 5.992458 33 1 0 0.810982 12.491649 3.458172 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243422 8.954069 4.123285 36 1 0 -2.739600 7.103067 8.977560 37 1 0 -0.985835 6.854458 10.483511 38 1 0 0.697931 5.836720 11.965260 39 1 0 3.166174 4.940321 8.551261 40 1 0 1.456527 5.940784 7.062116 41 1 0 1.970602 8.710542 2.476552 42 1 0 0.536257 10.961496 -0.886371 43 1 0 -1.537081 11.549959 0.426747 44 1 0 -0.973302 11.057944 4.870497 45 1 0 -0.280344 10.077081 6.175393 46 1 0 -0.495810 6.482831 3.648752 47 1 0 -2.271327 6.491204 3.599227 48 1 0 -1.345524 7.410958 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241398 4.795003 0.000000 5 N 5.412411 3.864390 5.493188 2.824620 0.000000 6 N 5.910256 5.165142 6.057192 3.048399 1.349096 7 N 7.602413 5.281117 5.338794 4.407890 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346033 9 N 9.345298 12.619928 13.031488 8.923523 10.065971 10 C 7.191937 5.809731 5.924085 3.986395 2.080445 11 C 6.560650 3.977834 5.030824 3.744490 1.345030 12 C 4.052731 3.006708 5.793418 2.422943 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649434 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299907 9.521807 4.943126 5.870291 18 C 2.541923 6.308948 8.757194 4.029345 5.287236 19 C 8.184715 11.505389 12.141614 7.890481 9.068966 20 C 3.980243 7.582666 9.428238 4.687316 5.980280 21 C 4.700863 8.666018 10.766703 6.000062 6.952081 22 C 6.075455 9.886861 11.544483 6.878647 7.853970 23 C 6.760070 10.151441 11.118275 6.680705 7.907179 24 C 6.290420 9.249844 9.827568 5.533098 7.067660 25 C 4.973107 7.935839 8.912304 4.403717 6.056806 26 C 5.254105 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620509 2.355493 4.945423 5.050489 30 C 6.924630 2.347068 3.613778 4.796094 4.634354 31 C 5.592079 1.355991 4.072803 3.683832 3.627739 32 H 7.984313 6.884013 6.540488 4.705183 3.122399 33 H 6.735179 3.359732 4.835480 4.234699 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226005 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211837 10.601493 6.004568 6.788778 37 H 4.427233 8.675057 11.297776 6.503502 7.195605 38 H 6.777360 10.748088 12.584938 7.897607 8.693803 39 H 7.115854 9.693484 9.665390 5.728352 7.407720 40 H 4.910986 7.321465 7.920177 3.569737 5.583955 41 H 6.562220 4.515097 2.593321 2.247236 3.692667 42 H 8.885880 4.508840 2.598926 5.990174 6.013271 43 H 7.365882 2.559652 4.513849 5.766150 5.371837 44 H 4.112568 2.312553 6.123378 3.364487 2.072793 45 H 3.470336 3.842729 6.736312 2.720304 2.045498 46 H 4.222266 4.647414 5.539232 2.601402 5.140878 47 H 3.518842 4.380668 6.627278 3.931908 5.938105 48 H 4.645735 3.477142 4.927390 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418637 6.380608 0.000000 9 N 9.068413 11.139884 7.617360 0.000000 10 C 1.321541 1.358160 5.697723 9.826967 0.000000 11 C 2.203607 1.321642 5.615924 11.226379 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689194 15 C 5.703168 6.831420 3.157242 10.328863 6.705206 16 C 4.703386 6.393437 1.304071 8.880262 5.960968 17 C 5.984671 7.994713 2.304952 7.760335 7.305166 18 C 5.194359 7.310562 1.376132 6.856445 6.497378 19 C 8.138207 10.270230 6.471681 1.163244 8.984150 20 C 5.559812 7.790017 2.454844 5.389723 6.779434 21 C 6.445881 8.704069 3.724362 4.831495 7.628927 22 C 7.158511 9.412146 4.867716 3.508887 8.229660 23 C 7.090997 9.290991 5.075290 2.592341 8.059500 24 C 6.293152 8.437400 4.238790 3.509740 7.255671 25 C 5.477153 7.648061 2.858158 4.832670 6.575340 26 C 3.964579 4.233875 4.395560 11.256471 4.548121 27 C 4.295324 4.257516 5.159176 11.407780 4.599854 28 C 5.361563 4.785052 6.514160 12.717350 5.413769 29 C 6.062363 5.263815 7.187358 13.814382 6.108309 30 C 5.833134 5.240326 6.663798 13.698328 6.068675 31 C 4.854137 4.745708 5.331746 12.485015 5.339366 32 H 2.100447 2.150474 6.321511 9.521529 1.081604 33 H 3.231117 2.150031 6.100524 12.171420 3.146382 34 H 3.231083 4.974769 1.877824 8.086144 4.341706 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847950 8.886478 3.348828 7.721686 8.157814 37 H 6.807891 9.029026 4.065804 5.637417 8.021757 38 H 7.978730 10.218770 5.828275 3.489238 9.021078 39 H 6.566768 8.585616 4.881135 3.491242 7.400357 40 H 5.096731 7.144582 2.510969 5.648939 6.162156 41 H 4.079311 4.321760 4.904913 10.593071 4.390199 42 H 7.000118 5.970287 8.263761 14.812606 6.916895 43 H 6.638022 5.933148 7.425974 14.616238 6.853796 44 H 3.261437 3.969498 4.054148 10.892014 4.124919 45 H 2.523506 4.200100 2.743278 9.134700 3.759601 46 H 5.587951 6.846486 2.960306 9.582362 6.570374 47 H 6.615421 7.835778 3.473628 10.542386 7.682450 48 H 6.030450 6.810520 4.158381 11.272826 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160554 4.732101 4.781802 3.914735 4.692341 18 C 6.613922 4.330551 4.227248 3.662228 4.346128 19 C 10.268401 8.882166 8.852262 8.889931 9.229543 20 C 7.312350 5.297712 5.226335 4.916486 5.464770 21 C 8.287071 6.321764 6.462863 6.129969 6.764718 22 C 9.156632 7.397728 7.523692 7.324266 7.872981 23 C 9.157510 7.596262 7.556288 7.515288 7.904201 24 C 8.284983 6.770657 6.533836 6.570068 6.832345 25 C 7.320071 5.580447 5.285003 5.210184 5.524694 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558087 2.529177 3.631829 3.688571 28 C 4.182574 4.690994 3.804189 4.784424 4.698679 29 C 4.496913 5.048153 4.346782 5.135738 5.139444 30 C 4.208228 4.366492 3.844374 4.425791 4.667766 31 C 3.559313 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522508 4.802873 5.820032 34 H 4.350574 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079445 5.685581 5.840667 4.953336 5.698099 37 H 8.528214 6.466921 6.754105 6.299298 7.053281 38 H 9.988644 8.252620 8.483747 8.258397 8.858911 39 H 8.540189 7.240220 6.881398 7.045742 7.166032 40 H 6.785545 5.114574 4.578956 4.582308 4.737115 41 H 3.852733 3.801176 2.722401 3.875239 3.838500 42 H 5.321139 6.093246 5.431090 6.189598 6.110983 43 H 4.874656 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577051 8.976825 8.524916 12.813361 9.496712 30 C 5.864424 8.200838 7.933889 12.644179 9.045525 31 C 4.513502 6.829044 6.574370 11.408200 7.713343 32 H 6.750063 7.912174 7.014556 8.774509 7.084403 33 H 5.677943 7.566262 7.154219 11.183172 8.003301 34 H 2.417685 4.136963 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824536 2.747041 2.727876 4.584582 2.163027 38 H 6.862696 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763863 8.638426 13.543821 9.826003 44 H 3.362190 5.082792 4.954846 9.800178 6.064188 45 H 2.556703 3.870134 3.483910 8.044567 4.413733 46 H 2.756316 4.798901 4.170232 8.520041 5.051936 47 H 2.703365 4.533284 4.421760 9.433929 5.597708 48 H 3.435156 5.727178 5.397663 10.191035 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969128 9.001199 8.951522 7.851816 6.651568 27 C 8.629578 9.523759 9.272715 8.061653 6.992804 28 C 10.015883 10.908193 10.631945 9.400232 8.358340 29 C 10.781466 11.774890 11.625483 10.447695 9.322472 30 C 10.267534 11.364183 11.378695 10.293608 9.075452 31 C 8.911666 10.034848 10.111946 9.078065 7.825088 32 H 7.842158 8.271948 7.995018 7.246015 6.760625 33 H 9.008451 9.964271 10.021279 9.128909 8.081790 34 H 5.033256 5.923275 5.770245 4.663022 3.473503 35 H 6.797715 8.063963 8.383911 7.524651 6.151382 36 H 2.939979 4.261401 5.278703 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177812 8.955689 8.572884 7.310721 6.345547 42 H 11.860110 12.841120 12.662305 11.464762 10.363032 43 H 11.002492 12.152008 12.249439 11.209528 9.957842 44 H 7.009835 8.164822 8.485271 7.726518 6.497995 45 H 5.332672 6.430655 6.739301 6.041344 4.860194 46 H 6.416356 7.395328 7.257583 6.091042 4.863682 47 H 6.811941 7.961174 8.093212 7.110822 5.799060 48 H 7.819024 8.911514 8.890393 7.765933 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422688 6.202816 6.990152 7.062975 33 H 3.023753 3.494103 3.862147 3.852097 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272819 9.075219 10.448452 11.099831 10.460963 38 H 9.976797 10.542748 11.928108 12.766008 12.310992 39 H 8.078126 8.101682 9.384561 10.524634 10.513308 40 H 5.842191 6.070952 7.414475 8.425335 8.267206 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685965 4.787276 5.492699 5.259216 47 H 4.009713 4.749344 5.680521 6.003729 5.435137 48 H 2.665282 3.207411 3.967533 4.284917 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969356 4.922948 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828065 8.716044 8.491589 5.176623 5.218849 37 H 9.081385 8.303364 9.184871 5.562236 6.814863 38 H 10.966958 9.020313 10.801454 6.945579 8.936777 39 H 9.376428 7.299142 9.407925 4.962584 8.061071 40 H 7.075010 6.415127 7.504597 2.705065 5.604126 41 H 3.371173 5.063761 4.074932 3.175280 4.530897 42 H 3.392059 7.749067 4.614314 6.934011 6.070670 43 H 2.137670 7.868335 3.948382 6.553170 4.571866 44 H 2.794453 5.162732 2.689580 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551382 3.053846 46 H 4.260979 7.304634 6.152229 2.619819 3.063715 47 H 4.434543 8.526435 6.747286 3.867971 2.518158 48 H 3.081186 7.766450 5.620254 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324948 0.000000 38 H 4.727220 2.463014 0.000000 39 H 6.303758 4.963536 4.307103 0.000000 40 H 4.756817 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734813 9.995705 7.248865 5.381749 42 H 11.086742 12.184364 13.836686 11.499562 9.446316 43 H 9.712739 11.112610 13.068040 11.481100 9.189812 44 H 5.968989 7.012516 8.966039 8.252793 6.073927 45 H 4.769155 5.426131 7.242945 6.626428 4.572959 46 H 5.815108 6.862373 8.426552 6.310631 3.969444 47 H 5.433242 7.012689 8.901424 7.516269 5.117759 48 H 6.732370 8.112310 9.908608 8.019870 5.635957 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524193 6.456852 6.094370 4.759445 4.398747 47 H 4.917298 6.927238 6.016207 4.914887 4.843466 48 H 3.562546 5.190042 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595341709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051367399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 852. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2261 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 852. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2254 852. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000330 -0.000003064 -0.000001950 2 9 -0.000000478 -0.000001509 -0.000000890 3 9 0.000002215 0.000002850 0.000001366 4 8 0.000000649 0.000000808 0.000000415 5 7 -0.000001990 0.000000777 0.000000997 6 7 -0.000002338 0.000001424 0.000001361 7 7 -0.000002825 0.000002318 0.000002022 8 7 0.000000418 -0.000000968 -0.000000628 9 7 0.000000093 0.000001713 0.000001177 10 6 -0.000002766 0.000002238 0.000002235 11 6 -0.000002510 0.000001064 0.000001254 12 6 -0.000001365 -0.000000231 0.000000109 13 6 0.000000103 -0.000000118 -0.000000109 14 6 0.000000820 -0.000001209 -0.000001057 15 6 0.000002324 -0.000001112 -0.000001264 16 6 0.000000415 -0.000001723 -0.000001093 17 6 -0.000000290 -0.000002708 -0.000001650 18 6 0.000000023 -0.000001487 -0.000001018 19 6 -0.000000102 0.000001294 0.000000662 20 6 -0.000000040 -0.000000774 -0.000000597 21 6 -0.000000748 -0.000001269 -0.000000648 22 6 -0.000000766 -0.000000597 -0.000000207 23 6 0.000000110 0.000000469 0.000000366 24 6 0.000000753 0.000000986 0.000000500 25 6 0.000000715 0.000000348 0.000000050 26 6 0.000000580 0.000000261 0.000000021 27 6 0.000001168 0.000001392 0.000000696 28 6 0.000001547 0.000001779 0.000000778 29 6 0.000001189 0.000001063 0.000000428 30 6 0.000000476 -0.000000050 -0.000000101 31 6 0.000000242 -0.000000441 -0.000000351 32 1 -0.000003011 0.000003068 0.000002691 33 1 -0.000002261 0.000000806 0.000001030 34 1 0.000000552 0.000000485 0.000000123 35 1 0.000000388 -0.000001965 -0.000001361 36 1 -0.000000781 -0.000003300 -0.000001993 37 1 -0.000001383 -0.000002124 -0.000001054 38 1 -0.000001343 -0.000000952 -0.000000320 39 1 0.000001352 0.000001865 0.000000895 40 1 0.000001337 0.000000667 0.000000163 41 1 0.000001509 0.000001976 0.000000952 42 1 0.000001459 0.000001389 0.000000569 43 1 0.000000218 -0.000000641 -0.000000465 44 1 -0.000001835 -0.000001037 -0.000000198 45 1 -0.000001727 -0.000000675 -0.000000080 46 1 0.000002777 -0.000000362 -0.000000848 47 1 0.000002791 -0.000001871 -0.000001838 48 1 0.000002667 -0.000000855 -0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001388 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 0.000000038 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= 5.37D-11 DEPred=-4.69D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.00015373D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -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=-1.058067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981725 6.703365 2 9 0 -2.019124 10.795486 2.824709 3 9 0 2.458102 9.483315 0.049519 4 8 0 1.048858 8.394397 4.501523 5 7 0 1.084613 11.154929 5.098720 6 7 0 2.103599 10.869120 5.935404 7 7 0 2.711656 12.476436 4.463104 8 7 0 -0.528919 7.361619 6.475424 9 7 0 3.815434 4.270362 11.915545 10 6 0 3.051754 11.688491 5.515756 11 6 0 1.465386 12.105469 4.226601 12 6 0 -0.144988 10.402898 5.142850 13 6 0 -0.085087 9.167215 4.201970 14 6 0 -1.387788 8.320206 4.370316 15 6 0 -1.375316 7.097888 3.445202 16 6 0 -1.519083 7.872606 5.797878 17 6 0 -2.201536 7.295841 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742025 11.213145 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089565 6.420069 10.051924 22 6 0 0.857719 5.856832 10.892158 23 6 0 2.035655 5.320763 10.350530 24 6 0 2.253402 5.355792 8.965940 25 6 0 1.296621 5.918301 8.134727 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200295 9.326764 2.029627 28 6 0 1.345769 9.805282 0.735361 29 6 0 0.387840 10.604193 0.126930 30 6 0 -0.755479 10.928777 0.851345 31 6 0 -0.898597 10.448956 2.144233 32 1 0 4.022045 11.722458 5.992462 33 1 0 0.811002 12.491638 3.458159 34 1 0 0.855568 7.946884 5.349865 35 1 0 -2.243421 8.954077 4.123290 36 1 0 -2.739604 7.103062 8.977558 37 1 0 -0.985869 6.854392 10.483507 38 1 0 0.697898 5.836657 11.965255 39 1 0 3.166207 4.940389 8.551270 40 1 0 1.456559 5.940848 7.062125 41 1 0 1.970595 8.710533 2.476547 42 1 0 0.536247 10.961485 -0.886377 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973295 11.057951 4.870499 45 1 0 -0.280338 10.077086 6.175392 46 1 0 -0.495815 6.482837 3.648751 47 1 0 -2.271332 6.491211 3.599234 48 1 0 -1.345534 7.410965 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412419 3.864390 5.493195 2.824617 0.000000 6 N 5.910261 5.165142 6.057208 3.048401 1.349096 7 N 7.602421 5.281118 5.338801 4.407881 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619929 13.031492 8.923526 10.065970 10 C 7.191942 5.809733 5.924101 3.986392 2.080445 11 C 6.560659 3.977835 5.030824 3.744481 1.345030 12 C 4.052739 3.006707 5.793421 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900253 2.441304 3.831318 15 C 3.744720 3.804173 5.649426 2.945058 5.024435 16 C 1.735699 4.199168 7.173285 2.923547 4.247552 17 C 1.715163 6.299912 9.521807 4.943129 5.870300 18 C 2.541923 6.308952 8.757194 4.029348 5.287241 19 C 8.184716 11.505391 12.141617 7.890484 9.068965 20 C 3.980243 7.582669 9.428239 4.687318 5.980283 21 C 4.700862 8.666032 10.766717 6.000077 6.952110 22 C 6.075454 9.886873 11.544497 6.878661 7.853995 23 C 6.760071 10.151443 11.118278 6.680708 7.907179 24 C 6.290422 9.249836 9.827558 5.533088 7.067634 25 C 4.973109 7.935830 8.912292 4.403704 6.056778 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574199 28 C 7.602110 4.082693 1.345856 4.032708 4.574784 29 C 7.847050 3.620509 2.355493 4.945423 5.050495 30 C 6.924631 2.347068 3.613778 4.796094 4.634359 31 C 5.592082 1.355991 4.072803 3.683832 3.627742 32 H 7.984317 6.884015 6.540508 4.705182 3.122399 33 H 6.735191 3.359733 4.835470 4.234687 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211840 10.601492 6.004571 6.788788 37 H 4.427231 8.675081 11.297800 6.503527 7.195655 38 H 6.777358 10.748106 12.584959 7.897626 8.693842 39 H 7.115857 9.693468 9.665369 5.728332 7.407675 40 H 4.910991 7.321447 7.920151 3.569706 5.583901 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013278 43 H 7.365884 2.559652 4.513849 5.766150 5.371841 44 H 4.112577 2.312553 6.123383 3.364487 2.072794 45 H 3.470345 3.842728 6.736315 2.720302 2.045497 46 H 4.222263 4.647414 5.539221 2.601402 5.140876 47 H 3.518833 4.380671 6.627270 3.931908 5.938105 48 H 4.645730 3.477143 4.927382 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380604 0.000000 9 N 9.068411 11.139877 7.617361 0.000000 10 C 1.321541 1.358160 5.697719 9.826960 0.000000 11 C 2.203607 1.321642 5.615921 11.226375 2.086229 12 C 2.429331 3.594722 3.342534 9.958029 3.465684 13 C 3.269805 4.340611 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467393 10.020242 5.689193 15 C 5.703170 6.831416 3.157244 10.328867 6.705205 16 C 4.703386 6.393436 1.304071 8.880263 5.960967 17 C 5.984676 7.994721 2.304951 7.760336 7.305171 18 C 5.194362 7.310564 1.376132 6.856446 6.497379 19 C 8.138204 10.270223 6.471682 1.163244 8.984144 20 C 5.559813 7.790016 2.454844 5.389724 6.779433 21 C 6.445911 8.704099 3.724366 4.831495 7.628957 22 C 7.158537 9.412171 4.867718 3.508887 8.229686 23 C 7.090995 9.290985 5.075291 2.592341 8.059495 24 C 6.293121 8.437363 4.238788 3.509740 7.255633 25 C 5.477120 7.648024 2.858155 4.832671 6.575302 26 C 3.964586 4.233875 4.395561 11.256474 4.548126 27 C 4.295336 4.257517 5.159175 11.407784 4.599864 28 C 5.361577 4.785057 6.514159 12.717354 5.413782 29 C 6.062375 5.263822 7.187358 13.814386 6.108321 30 C 5.833142 5.240332 6.663799 13.698331 6.068684 31 C 4.854143 4.745710 5.331747 12.485017 5.339372 32 H 2.100447 2.150474 6.321507 9.521520 1.081605 33 H 3.231117 2.150031 6.100522 12.171416 3.146382 34 H 3.231083 4.974761 1.877825 8.086147 4.341702 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847956 8.886488 3.348829 7.721689 8.157822 37 H 6.807944 9.029083 4.065810 5.637415 8.021812 38 H 7.978771 10.218814 5.828279 3.489238 9.021122 39 H 6.566715 8.585554 4.881132 3.491243 7.400293 40 H 5.096668 7.144515 2.510963 5.648938 6.162086 41 H 4.079324 4.321759 4.904912 10.593075 4.390209 42 H 7.000131 5.970296 8.263760 14.812610 6.916909 43 H 6.638028 5.933154 7.425975 14.616241 6.853804 44 H 3.261435 3.969501 4.054150 10.892014 4.124919 45 H 2.523503 4.200100 2.743278 9.134700 3.759599 46 H 5.587953 6.846478 2.960310 9.582368 6.570372 47 H 6.615421 7.835774 3.473627 10.542387 7.682449 48 H 6.030455 6.810518 4.158383 11.272831 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501839 2.481117 17 C 7.160563 4.732110 4.781806 3.914735 4.692337 18 C 6.613926 4.330557 4.227251 3.662228 4.346127 19 C 10.268397 8.882168 8.852264 8.889933 9.229546 20 C 7.312351 5.297716 5.226338 4.916487 5.464771 21 C 8.287101 6.321789 6.462878 6.129973 6.764715 22 C 9.156657 7.397748 7.523705 7.324270 7.872980 23 C 9.157507 7.596264 7.556290 7.515289 7.904204 24 C 8.284953 6.770641 6.533826 6.570067 6.832352 25 C 7.320039 5.580428 5.284992 5.210182 5.524701 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558090 2.529177 3.631826 3.688565 28 C 4.182574 4.690998 3.804189 4.784421 4.698672 29 C 4.496915 5.048156 4.346782 5.135736 5.139438 30 C 4.208230 4.366493 3.844374 4.425790 4.667762 31 C 3.559313 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550278 33 H 1.080671 2.848672 3.522501 4.802869 5.820025 34 H 4.350566 2.660070 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079456 5.685590 5.840670 4.953335 5.698094 37 H 8.528267 6.466962 6.754130 6.299306 7.053276 38 H 9.988685 8.252650 8.483766 8.258402 8.858907 39 H 8.540136 7.240190 6.881380 7.045737 7.166042 40 H 6.785486 5.114535 4.578931 4.582302 4.737129 41 H 3.852728 3.801179 2.722402 3.875236 3.838493 42 H 5.321141 6.093249 5.431090 6.189595 6.110976 43 H 4.874660 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982826 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204965 6.706514 27 C 4.869221 7.215421 6.517949 10.423900 7.311293 28 C 6.129576 8.516499 7.877232 11.756443 8.695977 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933891 12.644181 9.045527 31 C 4.513503 6.829047 6.574373 11.408202 7.713345 32 H 6.750062 7.912178 7.014556 8.774501 7.084401 33 H 5.677944 7.566273 7.154223 11.183169 8.003304 34 H 2.417685 4.136966 3.113554 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611521 2.942011 37 H 4.824541 2.747034 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026585 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652587 6.843387 42 H 7.644922 10.048371 9.604958 13.828769 10.569448 43 H 6.509403 8.763865 8.638428 13.543823 9.826005 44 H 3.362194 5.082801 4.954852 9.800179 6.064192 45 H 2.556705 3.870144 3.483916 8.044567 4.413737 46 H 2.756317 4.798898 4.170233 8.520046 5.051939 47 H 2.703362 4.533275 4.421756 9.433930 5.597706 48 H 3.435156 5.727175 5.397663 10.191040 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969142 9.001212 8.951525 7.851807 6.651557 27 C 8.629592 9.523772 9.272717 8.061643 6.992792 28 C 10.015897 10.908206 10.631948 9.400223 8.358329 29 C 10.781481 11.774903 11.625486 10.447685 9.322461 30 C 10.267548 11.364196 11.378698 10.293599 9.075442 31 C 8.911680 10.034861 10.111949 9.078056 7.825078 32 H 7.842188 8.271974 7.995011 7.245972 6.760583 33 H 9.008480 9.964295 10.021277 9.128881 8.081762 34 H 5.033270 5.923287 5.770248 4.663014 3.473491 35 H 6.797720 8.063967 8.383912 7.524649 6.151379 36 H 2.939973 4.261398 5.278706 5.289915 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177825 8.955703 8.572886 7.310711 6.345535 42 H 11.860124 12.841133 12.662308 11.464753 10.363021 43 H 11.002506 12.152021 12.249442 11.209519 9.957833 44 H 7.009858 8.164841 8.485272 7.726502 6.497978 45 H 5.332698 6.430676 6.739303 6.041326 4.860173 46 H 6.416354 7.395327 7.257588 6.091052 4.863693 47 H 6.811929 7.961164 8.093212 7.110832 5.799070 48 H 7.819024 8.911515 8.890398 7.765940 6.489646 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515599 5.422701 6.202832 6.990167 7.062985 33 H 3.023744 3.494092 3.862138 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761175 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291043 9.587809 10.018605 9.198271 37 H 8.272843 9.075243 10.448476 11.099855 10.460987 38 H 9.976816 10.542768 11.928129 12.766029 12.311012 39 H 8.078107 8.101662 9.384542 10.524614 10.513290 40 H 5.842167 6.070925 7.414450 8.425312 8.267185 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903733 4.955808 4.027124 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685956 4.787266 5.492690 5.259210 47 H 4.009711 4.749339 5.680515 6.003724 5.435135 48 H 2.665280 3.207406 3.967526 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375218 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969353 4.922938 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828068 8.716050 8.491603 5.176626 5.218848 37 H 9.081410 8.303419 9.184923 5.562258 6.814872 38 H 10.966977 9.020359 10.801494 6.945597 8.936783 39 H 9.376411 7.299071 9.407877 4.962566 8.061066 40 H 7.074989 6.415054 7.504543 2.705034 5.604120 41 H 3.371173 5.063774 4.074920 3.175279 4.530895 42 H 3.392059 7.749084 4.614309 6.934010 6.070668 43 H 2.137670 7.868345 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689587 3.640505 2.568623 45 H 4.095214 4.609904 3.795318 2.551380 3.053845 46 H 4.260975 7.304634 6.152218 2.619820 3.063714 47 H 4.434543 8.526435 6.747281 3.867971 2.518159 48 H 3.081184 7.766454 5.620245 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324931 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756828 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734836 9.995725 7.248844 5.381720 42 H 11.086742 12.184389 13.836707 11.499543 9.446293 43 H 9.712741 11.112635 13.068059 11.481083 9.189792 44 H 5.968998 7.012556 8.966068 8.252765 6.073892 45 H 4.769166 5.426176 7.242976 6.626396 4.572918 46 H 5.815106 6.862368 8.426549 6.310645 3.969463 47 H 5.433233 7.012670 8.901409 7.516285 5.117782 48 H 6.732365 8.112308 9.908607 8.019879 5.635968 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952281 4.506314 0.000000 45 H 4.540443 7.163628 6.065946 1.773424 0.000000 46 H 3.524183 6.456844 6.094366 4.759446 4.398747 47 H 4.917291 6.927233 6.016206 4.914889 4.843465 48 H 3.562542 5.190035 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593106816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049132637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000025 -0.000006 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2257 855. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000150 -0.000003129 -0.000001973 2 9 -0.000000461 -0.000001529 -0.000000884 3 9 0.000002200 0.000002869 0.000001364 4 8 0.000000630 0.000000789 0.000000323 5 7 -0.000002119 0.000000639 0.000000857 6 7 -0.000002233 0.000001455 0.000001478 7 7 -0.000002800 0.000002187 0.000002130 8 7 0.000000431 -0.000000909 -0.000000750 9 7 -0.000000037 0.000001812 0.000001059 10 6 -0.000002752 0.000002367 0.000002043 11 6 -0.000002274 0.000001321 0.000001429 12 6 -0.000001508 -0.000000511 0.000000074 13 6 0.000000241 -0.000000080 -0.000000128 14 6 0.000000732 -0.000001357 -0.000000952 15 6 0.000002395 -0.000001036 -0.000001182 16 6 0.000000372 -0.000001595 -0.000001216 17 6 -0.000000528 -0.000002645 -0.000001639 18 6 -0.000000025 -0.000001476 -0.000000990 19 6 0.000000295 0.000001022 0.000001001 20 6 0.000000019 -0.000000851 -0.000000397 21 6 -0.000000800 -0.000001192 -0.000000694 22 6 -0.000000784 -0.000000557 -0.000000204 23 6 -0.000000128 0.000000607 0.000000293 24 6 0.000000776 0.000000969 0.000000329 25 6 0.000000730 0.000000290 0.000000016 26 6 0.000000478 0.000000309 0.000000107 27 6 0.000001288 0.000001413 0.000000583 28 6 0.000001534 0.000001759 0.000000865 29 6 0.000001184 0.000001086 0.000000422 30 6 0.000000554 -0.000000064 -0.000000192 31 6 0.000000160 -0.000000410 -0.000000271 32 1 -0.000003070 0.000003068 0.000002649 33 1 -0.000002325 0.000000788 0.000001008 34 1 0.000000554 0.000000446 0.000000252 35 1 0.000000358 -0.000001946 -0.000001358 36 1 -0.000000699 -0.000003329 -0.000001993 37 1 -0.000001351 -0.000002064 -0.000001064 38 1 -0.000001307 -0.000000915 -0.000000279 39 1 0.000001359 0.000001795 0.000000904 40 1 0.000001302 0.000000641 0.000000114 41 1 0.000001508 0.000001975 0.000000948 42 1 0.000001451 0.000001389 0.000000589 43 1 0.000000216 -0.000000646 -0.000000471 44 1 -0.000001857 -0.000000978 -0.000000305 45 1 -0.000001740 -0.000000649 -0.000000013 46 1 0.000002744 -0.000000371 -0.000000865 47 1 0.000002771 -0.000001898 -0.000001857 48 1 0.000002666 -0.000000860 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003329 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000050 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= -2.36D-11 DEPred=-1.06D-11 R= 2.23D+00 Trust test= 2.23D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-5.30184496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 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2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000029 0.000004 NO Predicted change in Energy=-1.891593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981725 6.703363 2 9 0 -2.019128 10.795473 2.824704 3 9 0 2.458120 9.483339 0.049532 4 8 0 1.048858 8.394393 4.501524 5 7 0 1.084603 11.154928 5.098723 6 7 0 2.103593 10.869117 5.935401 7 7 0 2.711636 12.476452 4.463115 8 7 0 -0.528919 7.361611 6.475420 9 7 0 3.815434 4.270357 11.915541 10 6 0 3.051742 11.688498 5.515757 11 6 0 1.465367 12.105480 4.226613 12 6 0 -0.144995 10.402891 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387788 8.320197 4.370311 15 6 0 -1.375309 7.097879 3.445198 16 6 0 -1.519083 7.872598 5.797874 17 6 0 -2.201533 7.295844 8.059983 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742020 11.213141 20 6 0 0.112479 6.452949 8.663843 21 6 0 -0.089540 6.420117 10.051926 22 6 0 0.857744 5.856879 10.892160 23 6 0 2.035654 5.320760 10.350526 24 6 0 2.253378 5.355740 8.965931 25 6 0 1.296597 5.918252 8.134719 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200303 9.326773 2.029633 28 6 0 1.345781 9.805297 0.735369 29 6 0 0.387850 10.604204 0.126936 30 6 0 -0.755475 10.928778 0.851346 31 6 0 -0.898596 10.448952 2.144232 32 1 0 4.022035 11.722466 5.992459 33 1 0 0.810977 12.491653 3.458177 34 1 0 0.855568 7.946879 5.349865 35 1 0 -2.243422 8.954066 4.123283 36 1 0 -2.739598 7.103068 8.977560 37 1 0 -0.985823 6.854481 10.483511 38 1 0 0.697943 5.836742 11.965261 39 1 0 3.166163 4.940298 8.551258 40 1 0 1.456516 5.940762 7.062113 41 1 0 1.970604 8.710545 2.476554 42 1 0 0.536260 10.961500 -0.886369 43 1 0 -1.537080 11.549959 0.426746 44 1 0 -0.973304 11.057942 4.870496 45 1 0 -0.280346 10.077079 6.175392 46 1 0 -0.495808 6.482829 3.648751 47 1 0 -2.271325 6.491201 3.599224 48 1 0 -1.345521 7.410956 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733503 5.428538 0.000000 4 O 4.623639 4.241398 4.795003 0.000000 5 N 5.412408 3.864390 5.493185 2.824620 0.000000 6 N 5.910253 5.165142 6.057188 3.048398 1.349096 7 N 7.602410 5.281118 5.338793 4.407892 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346033 9 N 9.345298 12.619927 13.031487 8.923523 10.065971 10 C 7.191934 5.809732 5.924081 3.986395 2.080445 11 C 6.560647 3.977836 5.030824 3.744493 1.345030 12 C 4.052728 3.006709 5.793416 2.422943 1.442018 13 C 4.016823 2.878996 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900258 2.441304 3.831318 15 C 3.744726 3.804171 5.649437 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923545 4.247550 17 C 1.715163 6.299906 9.521808 4.943125 5.870288 18 C 2.541922 6.308947 8.757194 4.029344 5.287234 19 C 8.184715 11.505389 12.141613 7.890481 9.068965 20 C 3.980243 7.582666 9.428238 4.687315 5.980278 21 C 4.700863 8.666013 10.766698 6.000057 6.952070 22 C 6.075455 9.886857 11.544479 6.878643 7.853961 23 C 6.760069 10.151440 11.118274 6.680705 7.907178 24 C 6.290419 9.249847 9.827572 5.533101 7.067667 25 C 4.973106 7.935842 8.912308 4.403721 6.056814 26 C 5.254104 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574192 28 C 7.602111 4.082693 1.345856 4.032708 4.574775 29 C 7.847050 3.620508 2.355493 4.945423 5.050487 30 C 6.924629 2.347068 3.613778 4.796094 4.634354 31 C 5.592079 1.355991 4.072803 3.683832 3.627739 32 H 7.984310 6.884014 6.540483 4.705183 3.122399 33 H 6.735176 3.359734 4.835482 4.234702 2.133798 34 H 4.082472 4.770200 5.746513 0.978423 3.226005 35 H 2.858042 2.264376 6.243403 3.360864 4.107435 36 H 2.451464 7.211835 10.601493 6.004567 6.788774 37 H 4.427233 8.675049 11.297768 6.503494 7.195586 38 H 6.777360 10.748082 12.584931 7.897601 8.693788 39 H 7.115853 9.693490 9.665397 5.728359 7.407734 40 H 4.910985 7.321472 7.920186 3.569748 5.583972 41 H 6.562221 4.515097 2.593322 2.247236 3.692665 42 H 8.885881 4.508840 2.598926 5.990174 6.013270 43 H 7.365881 2.559652 4.513849 5.766150 5.371837 44 H 4.112566 2.312553 6.123376 3.364487 2.072793 45 H 3.470333 3.842729 6.736311 2.720304 2.045498 46 H 4.222267 4.647414 5.539236 2.601402 5.140878 47 H 3.518845 4.380667 6.627281 3.931908 5.938105 48 H 4.645736 3.477142 4.927393 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380609 0.000000 9 N 9.068412 11.139884 7.617360 0.000000 10 C 1.321541 1.358160 5.697722 9.826966 0.000000 11 C 2.203606 1.321642 5.615924 11.226378 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269801 4.340615 2.936963 9.934406 4.233513 14 C 4.597417 5.838522 2.467392 10.020239 5.689194 15 C 5.703166 6.831421 3.157242 10.328862 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984668 7.994710 2.304952 7.760335 7.305162 18 C 5.194357 7.310560 1.376132 6.856445 6.497376 19 C 8.138206 10.270229 6.471681 1.163244 8.984149 20 C 5.559810 7.790015 2.454844 5.389723 6.779432 21 C 6.445868 8.704056 3.724361 4.831496 7.628914 22 C 7.158500 9.412134 4.867714 3.508888 8.229648 23 C 7.090995 9.290990 5.075289 2.592341 8.059498 24 C 6.293161 8.437410 4.238790 3.509740 7.255681 25 C 5.477163 7.648072 2.858159 4.832670 6.575351 26 C 3.964577 4.233876 4.395560 11.256470 4.548120 27 C 4.295321 4.257515 5.159176 11.407779 4.599852 28 C 5.361559 4.785051 6.514160 12.717349 5.413766 29 C 6.062361 5.263814 7.187358 13.814382 6.108307 30 C 5.833133 5.240326 6.663798 13.698327 6.068674 31 C 4.854136 4.745708 5.331746 12.485014 5.339366 32 H 2.100447 2.150474 6.321511 9.521528 1.081604 33 H 3.231117 2.150031 6.100525 12.171420 3.146382 34 H 3.231083 4.974770 1.877823 8.086144 4.341706 35 H 5.084067 6.088948 3.317827 10.925481 6.120038 36 H 6.847946 8.886474 3.348828 7.721685 8.157810 37 H 6.807871 9.029005 4.065801 5.637417 8.021735 38 H 7.978713 10.218753 5.828274 3.489238 9.021060 39 H 6.566785 8.585635 4.881137 3.491242 7.400376 40 H 5.096751 7.144603 2.510971 5.648939 6.162177 41 H 4.079307 4.321760 4.904913 10.593070 4.390196 42 H 7.000115 5.970286 8.263761 14.812605 6.916892 43 H 6.638021 5.933148 7.425974 14.616237 6.853796 44 H 3.261437 3.969497 4.054148 10.892014 4.124919 45 H 2.523507 4.200100 2.743278 9.134700 3.759601 46 H 5.587950 6.846488 2.960305 9.582361 6.570374 47 H 6.615420 7.835779 3.473628 10.542386 7.682450 48 H 6.030448 6.810521 4.158380 11.272825 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322341 1.554270 0.000000 14 C 4.742311 2.545381 1.562945 0.000000 15 C 5.810002 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505848 1.501838 2.481118 17 C 7.160550 4.732098 4.781801 3.914735 4.692343 18 C 6.613920 4.330549 4.227247 3.662227 4.346128 19 C 10.268401 8.882166 8.852261 8.889931 9.229542 20 C 7.312348 5.297710 5.226334 4.916486 5.464770 21 C 8.287060 6.321756 6.462858 6.129967 6.764719 22 C 9.156622 7.397721 7.523687 7.324264 7.872982 23 C 9.157509 7.596261 7.556287 7.515287 7.904200 24 C 8.284992 6.770663 6.533839 6.570069 6.832343 25 C 7.320080 5.580454 5.285008 5.210185 5.524691 26 C 3.187391 2.502702 1.520221 2.534739 3.001856 27 C 3.552210 3.558086 2.529177 3.631830 3.688573 28 C 4.182574 4.690993 3.804189 4.784425 4.698681 29 C 4.496913 5.048153 4.346782 5.135739 5.139446 30 C 4.208229 4.366491 3.844374 4.425791 4.667767 31 C 3.559314 3.092207 2.557135 3.118707 3.626218 32 H 3.130729 4.452781 5.157873 6.593405 7.550276 33 H 1.080671 2.848672 3.522510 4.802874 5.820035 34 H 4.350576 2.660071 1.921381 2.476194 3.053747 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079440 5.685578 5.840666 4.953336 5.698101 37 H 8.528195 6.466906 6.754096 6.299294 7.053283 38 H 9.988628 8.252609 8.483741 8.258394 8.858912 39 H 8.540205 7.240231 6.881405 7.045743 7.166029 40 H 6.785564 5.114587 4.578965 4.582310 4.737111 41 H 3.852734 3.801175 2.722401 3.875240 3.838502 42 H 5.321138 6.093245 5.431090 6.189599 6.110985 43 H 4.874657 5.049287 4.694473 5.099544 5.381285 44 H 2.731124 1.090579 2.193336 2.813757 4.227905 45 H 3.310539 1.091154 2.181832 2.751614 4.186710 46 H 5.982837 4.209785 2.771397 2.166148 1.092356 47 H 6.773228 4.712258 3.507700 2.172657 1.092990 48 H 5.769086 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717017 3.032367 2.500799 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942771 3.759971 2.451511 2.424577 25 C 4.148298 3.760355 2.481850 3.717580 1.402858 26 C 3.850555 6.217556 5.716514 10.204961 6.706511 27 C 4.869223 7.215420 6.517948 10.423896 7.311291 28 C 6.129578 8.516499 7.877231 11.756439 8.695975 29 C 6.577051 8.976824 8.524915 12.813360 9.496712 30 C 5.864424 8.200837 7.933888 12.644178 9.045524 31 C 4.513502 6.829043 6.574370 11.408199 7.713342 32 H 6.750063 7.912171 7.014553 8.774509 7.084401 33 H 5.677942 7.566258 7.154217 11.183172 8.003300 34 H 2.417685 4.136962 3.113550 7.022922 3.710319 35 H 2.120965 4.271891 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215280 6.611518 2.942009 37 H 4.824534 2.747043 2.727876 4.584583 2.163027 38 H 6.862695 5.078104 4.648515 2.672579 3.409082 39 H 6.175034 5.882356 4.631273 2.673416 3.409659 40 H 3.766229 4.026576 2.681055 4.593855 2.152745 41 H 4.889912 7.112158 6.239022 9.652583 6.843386 42 H 7.644924 10.048371 9.604957 13.828765 10.569446 43 H 6.509402 8.763862 8.638425 13.543821 9.826002 44 H 3.362190 5.082790 4.954845 9.800178 6.064188 45 H 2.556703 3.870130 3.483908 8.044567 4.413731 46 H 2.756316 4.798901 4.170232 8.520039 5.051936 47 H 2.703365 4.533286 4.421761 9.433929 5.597710 48 H 3.435156 5.727180 5.397663 10.191034 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430904 1.402046 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969123 9.001194 8.951521 7.851819 6.651572 27 C 8.629573 9.523754 9.272714 8.061656 6.992809 28 C 10.015878 10.908188 10.631944 9.400236 8.358344 29 C 10.781461 11.774886 11.625482 10.447698 9.322476 30 C 10.267529 11.364179 11.378694 10.293611 9.075456 31 C 8.911661 10.034844 10.111945 9.078068 7.825091 32 H 7.842145 8.271935 7.995017 7.246025 6.760636 33 H 9.008441 9.964261 10.021278 9.128917 8.081799 34 H 5.033251 5.923271 5.770244 4.663026 3.473507 35 H 6.797713 8.063962 8.383910 7.524652 6.151384 36 H 2.939981 4.261402 5.278701 5.289905 4.290110 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412730 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177807 8.955685 8.572883 7.310725 6.345552 42 H 11.860105 12.841115 12.662304 11.464766 10.363035 43 H 11.002487 12.152004 12.249439 11.209531 9.957846 44 H 7.009827 8.164816 8.485270 7.726523 6.498001 45 H 5.332663 6.430648 6.739301 6.041350 4.860202 46 H 6.416357 7.395328 7.257582 6.091039 4.863679 47 H 6.811945 7.961177 8.093212 7.110819 5.799057 48 H 7.819025 8.911514 8.890392 7.765931 6.489637 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515591 5.422685 6.202812 6.990149 7.062973 33 H 3.023756 3.494106 3.862150 3.852099 3.419344 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761177 4.047410 5.008486 5.061358 4.101103 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272810 9.075210 10.448443 11.099822 10.460954 38 H 9.976790 10.542741 11.928101 12.766001 12.310985 39 H 8.078133 8.101689 9.384569 10.524640 10.513314 40 H 5.842200 6.070961 7.414484 8.425343 8.267214 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736703 3.973917 4.903727 4.955803 4.027120 45 H 3.453104 4.465714 5.684365 6.108042 5.412634 46 H 3.330251 3.685968 4.787279 5.492701 5.259217 47 H 4.009714 4.749346 5.680524 6.003731 5.435138 48 H 2.665282 3.207413 3.967535 4.284919 3.887970 31 32 33 34 35 31 C 0.000000 32 H 6.375210 0.000000 33 H 2.970138 4.162347 0.000000 34 H 4.428718 4.969356 4.922950 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828064 8.716040 8.491585 5.176622 5.218849 37 H 9.081377 8.303341 9.184853 5.562228 6.814859 38 H 10.966951 9.020294 10.801439 6.945574 8.936775 39 H 9.376434 7.299163 9.407940 4.962590 8.061073 40 H 7.075018 6.415150 7.504614 2.705076 5.604128 41 H 3.371173 5.063757 4.074935 3.175281 4.530898 42 H 3.392059 7.749063 4.614316 6.934011 6.070671 43 H 2.137671 7.868334 3.948383 6.553170 4.571866 44 H 2.794452 5.162732 2.689578 3.640505 2.568622 45 H 4.095213 4.609908 3.795314 2.551382 3.053846 46 H 4.260980 7.304634 6.152233 2.619818 3.063715 47 H 4.434543 8.526435 6.747288 3.867971 2.518158 48 H 3.081187 7.766448 5.620257 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324954 0.000000 38 H 4.727222 2.463015 0.000000 39 H 6.303754 4.963536 4.307103 0.000000 40 H 4.756813 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734804 9.995698 7.248873 5.381759 42 H 11.086742 12.184356 13.836679 11.499569 9.446324 43 H 9.712739 11.112601 13.068033 11.481106 9.189820 44 H 5.968986 7.012502 8.966029 8.252803 6.073939 45 H 4.769151 5.426115 7.242934 6.626439 4.572973 46 H 5.815109 6.862374 8.426554 6.310626 3.969438 47 H 5.433246 7.012695 8.901429 7.516263 5.117751 48 H 6.732372 8.112311 9.908609 8.019867 5.635954 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461818 5.952275 4.506310 0.000000 45 H 4.540441 7.163625 6.065944 1.773425 0.000000 46 H 3.524196 6.456855 6.094372 4.759445 4.398747 47 H 4.917300 6.927240 6.016208 4.914886 4.843466 48 H 3.562547 5.190044 4.588582 4.421625 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596253893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052279543 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000034 0.000007 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2261 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2257 855. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000343 -0.000003055 -0.000001933 2 9 -0.000000511 -0.000001498 -0.000000870 3 9 0.000002211 0.000002847 0.000001376 4 8 0.000000666 0.000000799 0.000000465 5 7 -0.000001980 0.000000760 0.000001063 6 7 -0.000002369 0.000001410 0.000001353 7 7 -0.000002824 0.000002290 0.000002061 8 7 0.000000420 -0.000000967 -0.000000668 9 7 0.000000103 0.000001699 0.000001186 10 6 -0.000002739 0.000002283 0.000002207 11 6 -0.000002544 0.000001055 0.000001178 12 6 -0.000001325 -0.000000133 0.000000117 13 6 0.000000025 -0.000000189 -0.000000091 14 6 0.000000853 -0.000001145 -0.000001090 15 6 0.000002290 -0.000001132 -0.000001286 16 6 0.000000406 -0.000001747 -0.000001094 17 6 -0.000000279 -0.000002708 -0.000001644 18 6 0.000000019 -0.000001497 -0.000000978 19 6 -0.000000155 0.000001339 0.000000623 20 6 -0.000000042 -0.000000762 -0.000000637 21 6 -0.000000743 -0.000001288 -0.000000608 22 6 -0.000000790 -0.000000590 -0.000000203 23 6 0.000000172 0.000000433 0.000000352 24 6 0.000000754 0.000000983 0.000000550 25 6 0.000000721 0.000000364 0.000000042 26 6 0.000000610 0.000000243 0.000000004 27 6 0.000001153 0.000001382 0.000000710 28 6 0.000001542 0.000001799 0.000000739 29 6 0.000001203 0.000001048 0.000000441 30 6 0.000000457 -0.000000046 -0.000000079 31 6 0.000000275 -0.000000442 -0.000000414 32 1 -0.000003018 0.000003056 0.000002700 33 1 -0.000002252 0.000000813 0.000001035 34 1 0.000000571 0.000000499 0.000000073 35 1 0.000000400 -0.000001975 -0.000001357 36 1 -0.000000802 -0.000003289 -0.000001997 37 1 -0.000001378 -0.000002129 -0.000001046 38 1 -0.000001340 -0.000000948 -0.000000322 39 1 0.000001347 0.000001865 0.000000892 40 1 0.000001344 0.000000658 0.000000165 41 1 0.000001511 0.000001975 0.000000955 42 1 0.000001463 0.000001388 0.000000568 43 1 0.000000218 -0.000000641 -0.000000461 44 1 -0.000001838 -0.000001049 -0.000000167 45 1 -0.000001727 -0.000000685 -0.000000096 46 1 0.000002794 -0.000000363 -0.000000842 47 1 0.000002805 -0.000001858 -0.000001833 48 1 0.000002668 -0.000000853 -0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001389 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 0.000000044 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= 3.18D-11 DEPred=-1.89D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.81676483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91796 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 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0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.347023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981726 6.703365 2 9 0 -2.019125 10.795483 2.824707 3 9 0 2.458105 9.483319 0.049521 4 8 0 1.048858 8.394397 4.501523 5 7 0 1.084611 11.154929 5.098720 6 7 0 2.103597 10.869120 5.935405 7 7 0 2.711653 12.476438 4.463106 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270360 11.915544 10 6 0 3.051751 11.688493 5.515758 11 6 0 1.465383 12.105470 4.226603 12 6 0 -0.144990 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375314 7.097886 3.445201 16 6 0 -1.519083 7.872604 5.797878 17 6 0 -2.201535 7.295842 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742024 11.213144 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089561 6.420077 10.051924 22 6 0 0.857723 5.856840 10.892158 23 6 0 2.035655 5.320763 10.350529 24 6 0 2.253398 5.355783 8.965938 25 6 0 1.296617 5.918293 8.134726 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200296 9.326766 2.029628 28 6 0 1.345771 9.805285 0.735362 29 6 0 0.387842 10.604194 0.126930 30 6 0 -0.755479 10.928777 0.851345 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022043 11.722460 5.992463 33 1 0 0.810999 12.491639 3.458161 34 1 0 0.855568 7.946884 5.349864 35 1 0 -2.243422 8.954075 4.123289 36 1 0 -2.739602 7.103066 8.977559 37 1 0 -0.985861 6.854407 10.483508 38 1 0 0.697906 5.836671 11.965256 39 1 0 3.166199 4.940373 8.551268 40 1 0 1.456552 5.940833 7.062123 41 1 0 1.970596 8.710536 2.476548 42 1 0 0.536249 10.961487 -0.886376 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973297 11.057950 4.870498 45 1 0 -0.280340 10.077085 6.175392 46 1 0 -0.495813 6.482836 3.648751 47 1 0 -2.271330 6.491209 3.599232 48 1 0 -1.345531 7.410963 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412416 3.864390 5.493194 2.824617 0.000000 6 N 5.910258 5.165143 6.057206 3.048401 1.349096 7 N 7.602418 5.281119 5.338799 4.407882 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619930 13.031491 8.923526 10.065971 10 C 7.191939 5.809734 5.924098 3.986392 2.080445 11 C 6.560656 3.977836 5.030823 3.744482 1.345030 12 C 4.052736 3.006708 5.793421 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900253 2.441304 3.831318 15 C 3.744721 3.804173 5.649428 2.945058 5.024435 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299911 9.521807 4.943128 5.870296 18 C 2.541923 6.308951 8.757194 4.029347 5.287239 19 C 8.184716 11.505391 12.141617 7.890484 9.068965 20 C 3.980243 7.582669 9.428238 4.687318 5.980282 21 C 4.700862 8.666029 10.766713 6.000074 6.952103 22 C 6.075454 9.886871 11.544494 6.878658 7.853989 23 C 6.760071 10.151443 11.118277 6.680708 7.907179 24 C 6.290422 9.249838 9.827560 5.533090 7.067640 25 C 4.973109 7.935832 8.912295 4.403707 6.056784 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574783 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984314 6.884016 6.540505 4.705182 3.122399 33 H 6.735188 3.359734 4.835470 4.234688 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788784 37 H 4.427232 8.675076 11.297794 6.503521 7.195643 38 H 6.777358 10.748103 12.584954 7.897622 8.693833 39 H 7.115856 9.693472 9.665374 5.728337 7.407685 40 H 4.910990 7.321451 7.920157 3.569713 5.583913 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013277 43 H 7.365883 2.559652 4.513849 5.766150 5.371841 44 H 4.112574 2.312554 6.123382 3.364487 2.072794 45 H 3.470342 3.842728 6.736314 2.720303 2.045497 46 H 4.222264 4.647414 5.539223 2.601402 5.140876 47 H 3.518836 4.380670 6.627271 3.931908 5.938105 48 H 4.645731 3.477142 4.927384 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380605 0.000000 9 N 9.068411 11.139878 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826961 0.000000 11 C 2.203607 1.321642 5.615922 11.226375 2.086229 12 C 2.429331 3.594722 3.342535 9.958030 3.465684 13 C 3.269804 4.340611 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831416 3.157243 10.328866 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984673 7.994718 2.304952 7.760336 7.305168 18 C 5.194360 7.310563 1.376132 6.856446 6.497378 19 C 8.138204 10.270224 6.471682 1.163244 8.984144 20 C 5.559812 7.790015 2.454844 5.389724 6.779432 21 C 6.445903 8.704091 3.724365 4.831495 7.628949 22 C 7.158530 9.412164 4.867718 3.508887 8.229679 23 C 7.090995 9.290986 5.075290 2.592341 8.059495 24 C 6.293128 8.437371 4.238788 3.509740 7.255641 25 C 5.477127 7.648031 2.858156 4.832671 6.575309 26 C 3.964585 4.233875 4.395561 11.256473 4.548125 27 C 4.295335 4.257517 5.159175 11.407783 4.599863 28 C 5.361575 4.785057 6.514159 12.717354 5.413780 29 C 6.062374 5.263821 7.187358 13.814386 6.108320 30 C 5.833142 5.240332 6.663799 13.698331 6.068683 31 C 4.854142 4.745711 5.331747 12.485017 5.339372 32 H 2.100447 2.150474 6.321507 9.521521 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231083 4.974762 1.877825 8.086147 4.341702 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847952 8.886484 3.348829 7.721688 8.157817 37 H 6.807930 9.029069 4.065809 5.637416 8.021798 38 H 7.978761 10.218803 5.828278 3.489238 9.021111 39 H 6.566727 8.585567 4.881133 3.491243 7.400307 40 H 5.096682 7.144529 2.510964 5.648938 6.162101 41 H 4.079322 4.321759 4.904912 10.593074 4.390207 42 H 7.000129 5.970295 8.263760 14.812609 6.916907 43 H 6.638028 5.933154 7.425975 14.616240 6.853804 44 H 3.261435 3.969500 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743279 9.134701 3.759599 46 H 5.587952 6.846479 2.960308 9.582367 6.570372 47 H 6.615421 7.835774 3.473626 10.542386 7.682449 48 H 6.030454 6.810518 4.158383 11.272830 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501839 2.481118 17 C 7.160560 4.732107 4.781805 3.914735 4.692339 18 C 6.613924 4.330556 4.227250 3.662228 4.346127 19 C 10.268398 8.882168 8.852264 8.889933 9.229545 20 C 7.312350 5.297715 5.226337 4.916487 5.464770 21 C 8.287094 6.321783 6.462875 6.129972 6.764716 22 C 9.156651 7.397744 7.523702 7.324269 7.872980 23 C 9.157507 7.596264 7.556290 7.515289 7.904203 24 C 8.284959 6.770645 6.533829 6.570067 6.832350 25 C 7.320046 5.580433 5.284995 5.210182 5.524699 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631826 3.688566 28 C 4.182573 4.690997 3.804189 4.784422 4.698674 29 C 4.496914 5.048156 4.346782 5.135736 5.139439 30 C 4.208231 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522502 4.802870 5.820026 34 H 4.350567 2.660071 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079452 5.685587 5.840669 4.953335 5.698096 37 H 8.528255 6.466953 6.754125 6.299305 7.053277 38 H 9.988675 8.252644 8.483762 8.258401 8.858908 39 H 8.540148 7.240198 6.881384 7.045738 7.166040 40 H 6.785499 5.114544 4.578937 4.582304 4.737125 41 H 3.852728 3.801179 2.722401 3.875237 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874660 5.049288 4.694473 5.099544 5.381282 44 H 2.731128 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813364 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574373 11.408202 7.713345 32 H 6.750061 7.912174 7.014554 8.774501 7.084400 33 H 5.677943 7.566270 7.154222 11.183170 8.003303 34 H 2.417685 4.136965 3.113553 7.022926 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747035 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048371 9.604958 13.828769 10.569448 43 H 6.509403 8.763865 8.638427 13.543823 9.826005 44 H 3.362193 5.082798 4.954851 9.800180 6.064192 45 H 2.556705 3.870140 3.483915 8.044568 4.413736 46 H 2.756317 4.798899 4.170233 8.520045 5.051938 47 H 2.703363 4.533278 4.421756 9.433929 5.597706 48 H 3.435156 5.727176 5.397663 10.191039 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969139 9.001209 8.951524 7.851809 6.651560 27 C 8.629589 9.523769 9.272717 8.061645 6.992795 28 C 10.015894 10.908203 10.631948 9.400225 8.358331 29 C 10.781477 11.774900 11.625485 10.447688 9.322464 30 C 10.267545 11.364194 11.378697 10.293601 9.075444 31 C 8.911677 10.034858 10.111948 9.078058 7.825080 32 H 7.842179 8.271966 7.995011 7.245980 6.760591 33 H 9.008474 9.964289 10.021277 9.128887 8.081768 34 H 5.033267 5.923285 5.770248 4.663016 3.473494 35 H 6.797719 8.063966 8.383912 7.524649 6.151380 36 H 2.939975 4.261398 5.278705 5.289913 4.290119 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177822 8.955700 8.572886 7.310713 6.345537 42 H 11.860121 12.841131 12.662307 11.464755 10.363023 43 H 11.002503 12.152019 12.249442 11.209522 9.957835 44 H 7.009853 8.164837 8.485273 7.726506 6.497982 45 H 5.332693 6.430672 6.739303 6.041330 4.860179 46 H 6.416354 7.395327 7.257587 6.091049 4.863690 47 H 6.811932 7.961166 8.093211 7.110829 5.799067 48 H 7.819024 8.911514 8.890397 7.765939 6.489645 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422699 6.202830 6.990166 7.062985 33 H 3.023745 3.494092 3.862138 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061356 4.101102 36 H 7.271918 8.291043 9.587809 10.018605 9.198270 37 H 8.272838 9.075237 10.448470 11.099850 10.460982 38 H 9.976812 10.542764 11.928124 12.766024 12.311007 39 H 8.078112 8.101667 9.384546 10.524619 10.513294 40 H 5.842173 6.070931 7.414456 8.425317 8.267190 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955808 4.027124 45 H 3.453105 4.465716 5.684368 6.108044 5.412635 46 H 3.330246 3.685958 4.787268 5.492692 5.259211 47 H 4.009712 4.749340 5.680516 6.003725 5.435135 48 H 2.665281 3.207408 3.967528 4.284912 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375217 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969353 4.922940 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716045 8.491599 5.176625 5.218848 37 H 9.081405 8.303404 9.184912 5.562254 6.814870 38 H 10.966973 9.020347 10.801485 6.945593 8.936782 39 H 9.376415 7.299086 9.407887 4.962570 8.061067 40 H 7.074994 6.415070 7.504555 2.705041 5.604121 41 H 3.371173 5.063772 4.074920 3.175279 4.530895 42 H 3.392059 7.749082 4.614310 6.934010 6.070669 43 H 2.137670 7.868345 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152219 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620247 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324935 0.000000 38 H 4.727214 2.463013 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756826 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734831 9.995720 7.248849 5.381727 42 H 11.086742 12.184383 13.836702 11.499547 9.446298 43 H 9.712741 11.112629 13.068055 11.481087 9.189797 44 H 5.968995 7.012547 8.966062 8.252772 6.073901 45 H 4.769162 5.426166 7.242970 6.626404 4.572927 46 H 5.815107 6.862369 8.426550 6.310641 3.969458 47 H 5.433236 7.012674 8.901412 7.516281 5.117776 48 H 6.732367 8.112309 9.908608 8.019877 5.635965 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506314 0.000000 45 H 4.540443 7.163627 6.065946 1.773424 0.000000 46 H 3.524185 6.456845 6.094367 4.759446 4.398747 47 H 4.917293 6.927234 6.016207 4.914889 4.843465 48 H 3.562543 5.190036 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593700780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049726564 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2271 197. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000089 -0.000003137 -0.000001985 2 9 -0.000000455 -0.000001531 -0.000000881 3 9 0.000002193 0.000002868 0.000001370 4 8 0.000000654 0.000000795 0.000000313 5 7 -0.000002187 0.000000700 0.000000781 6 7 -0.000002146 0.000001412 0.000001590 7 7 -0.000002885 0.000002126 0.000002146 8 7 0.000000463 -0.000000893 -0.000000810 9 7 0.000000040 0.000001767 0.000001127 10 6 -0.000002742 0.000002415 0.000001984 11 6 -0.000002176 0.000001384 0.000001399 12 6 -0.000001548 -0.000000556 0.000000052 13 6 0.000000214 -0.000000089 -0.000000122 14 6 0.000000736 -0.000001365 -0.000000915 15 6 0.000002391 -0.000001039 -0.000001180 16 6 0.000000282 -0.000001560 -0.000001257 17 6 -0.000000524 -0.000002633 -0.000001680 18 6 -0.000000083 -0.000001501 -0.000000866 19 6 -0.000000063 0.000001233 0.000000685 20 6 0.000000019 -0.000000835 -0.000000434 21 6 -0.000000754 -0.000001224 -0.000000593 22 6 -0.000000571 -0.000000652 -0.000000281 23 6 -0.000000036 0.000000553 0.000000391 24 6 0.000000757 0.000000949 0.000000572 25 6 0.000000820 0.000000241 0.000000040 26 6 0.000000495 0.000000300 0.000000114 27 6 0.000001316 0.000001408 0.000000559 28 6 0.000001514 0.000001769 0.000000866 29 6 0.000001208 0.000001071 0.000000422 30 6 0.000000567 -0.000000059 -0.000000213 31 6 0.000000116 -0.000000388 -0.000000261 32 1 -0.000003082 0.000003060 0.000002652 33 1 -0.000002315 0.000000773 0.000001036 34 1 0.000000550 0.000000436 0.000000267 35 1 0.000000364 -0.000001945 -0.000001358 36 1 -0.000000698 -0.000003332 -0.000001987 37 1 -0.000001381 -0.000002055 -0.000001069 38 1 -0.000001331 -0.000000904 -0.000000339 39 1 0.000001312 0.000001826 0.000000890 40 1 0.000001297 0.000000651 0.000000081 41 1 0.000001504 0.000001975 0.000000949 42 1 0.000001446 0.000001388 0.000000596 43 1 0.000000213 -0.000000645 -0.000000468 44 1 -0.000001859 -0.000000973 -0.000000306 45 1 -0.000001735 -0.000000658 0.000000006 46 1 0.000002746 -0.000000373 -0.000000866 47 1 0.000002775 -0.000001896 -0.000001857 48 1 0.000002667 -0.000000858 -0.000001164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001387 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 0.000000050 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= -2.82D-11 DEPred=-1.35D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-4.59000717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 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 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.542841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995846 7.981727 6.703364 2 9 0 -2.019128 10.795472 2.824704 3 9 0 2.458121 9.483340 0.049533 4 8 0 1.048859 8.394393 4.501524 5 7 0 1.084601 11.154929 5.098722 6 7 0 2.103593 10.869119 5.935400 7 7 0 2.711633 12.476454 4.463114 8 7 0 -0.528919 7.361610 6.475420 9 7 0 3.815433 4.270355 11.915540 10 6 0 3.051740 11.688501 5.515756 11 6 0 1.465365 12.105482 4.226613 12 6 0 -0.144996 10.402891 5.142850 13 6 0 -0.085087 9.167209 4.201969 14 6 0 -1.387787 8.320196 4.370311 15 6 0 -1.375307 7.097878 3.445198 16 6 0 -1.519083 7.872598 5.797874 17 6 0 -2.201533 7.295846 8.059983 18 6 0 -0.887850 7.036260 7.763463 19 6 0 3.017119 4.742018 11.213140 20 6 0 0.112479 6.452948 8.663844 21 6 0 -0.089539 6.420119 10.051926 22 6 0 0.857745 5.856881 10.892160 23 6 0 2.035654 5.320759 10.350526 24 6 0 2.253376 5.355736 8.965930 25 6 0 1.296596 5.918248 8.134719 26 6 0 0.059700 9.645613 2.766268 27 6 0 1.200304 9.326773 2.029633 28 6 0 1.345782 9.805298 0.735370 29 6 0 0.387851 10.604204 0.126936 30 6 0 -0.755475 10.928778 0.851346 31 6 0 -0.898596 10.448951 2.144232 32 1 0 4.022034 11.722470 5.992458 33 1 0 0.810974 12.491654 3.458177 34 1 0 0.855569 7.946879 5.349865 35 1 0 -2.243422 8.954065 4.123283 36 1 0 -2.739597 7.103071 8.977561 37 1 0 -0.985820 6.854486 10.483512 38 1 0 0.697946 5.836747 11.965261 39 1 0 3.166159 4.940291 8.551257 40 1 0 1.456513 5.940757 7.062112 41 1 0 1.970605 8.710546 2.476555 42 1 0 0.536261 10.961501 -0.886368 43 1 0 -1.537080 11.549958 0.426746 44 1 0 -0.973305 11.057941 4.870496 45 1 0 -0.280346 10.077079 6.175393 46 1 0 -0.495807 6.482828 3.648752 47 1 0 -2.271324 6.491200 3.599224 48 1 0 -1.345520 7.410955 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890311 0.000000 3 F 8.733503 5.428538 0.000000 4 O 4.623638 4.241398 4.795003 0.000000 5 N 5.412406 3.864390 5.493185 2.824621 0.000000 6 N 5.910252 5.165142 6.057186 3.048398 1.349096 7 N 7.602409 5.281117 5.338792 4.407893 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346034 9 N 9.345298 12.619927 13.031486 8.923522 10.065973 10 C 7.191933 5.809731 5.924079 3.986395 2.080445 11 C 6.560644 3.977834 5.030823 3.744493 1.345030 12 C 4.052726 3.006709 5.793416 2.422943 1.442018 13 C 4.016823 2.878996 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900258 2.441304 3.831318 15 C 3.744727 3.804171 5.649437 2.945056 5.024436 16 C 1.735699 4.199164 7.173289 2.923545 4.247550 17 C 1.715163 6.299905 9.521808 4.943125 5.870287 18 C 2.541922 6.308947 8.757194 4.029344 5.287234 19 C 8.184714 11.505388 12.141612 7.890480 9.068967 20 C 3.980243 7.582666 9.428237 4.687314 5.980279 21 C 4.700863 8.666013 10.766697 6.000056 6.952069 22 C 6.075455 9.886856 11.544478 6.878642 7.853960 23 C 6.760069 10.151440 11.118274 6.680704 7.907179 24 C 6.290419 9.249848 9.827572 5.533102 7.067671 25 C 4.973106 7.935843 8.912309 4.403722 6.056818 26 C 5.254103 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574192 28 C 7.602111 4.082693 1.345856 4.032708 4.574775 29 C 7.847050 3.620508 2.355493 4.945424 5.050486 30 C 6.924629 2.347068 3.613778 4.796094 4.634353 31 C 5.592078 1.355991 4.072803 3.683832 3.627739 32 H 7.984309 6.884013 6.540480 4.705183 3.122399 33 H 6.735173 3.359732 4.835483 4.234703 2.133798 34 H 4.082471 4.770200 5.746513 0.978423 3.226006 35 H 2.858041 2.264375 6.243403 3.360864 4.107435 36 H 2.451464 7.211835 10.601493 6.004566 6.788773 37 H 4.427234 8.675047 11.297766 6.503492 7.195583 38 H 6.777360 10.748081 12.584929 7.897599 8.693787 39 H 7.115853 9.693491 9.665398 5.728361 7.407740 40 H 4.910984 7.321474 7.920188 3.569751 5.583978 41 H 6.562220 4.515097 2.593322 2.247236 3.692665 42 H 8.885880 4.508840 2.598926 5.990174 6.013269 43 H 7.365881 2.559652 4.513849 5.766150 5.371836 44 H 4.112563 2.312554 6.123376 3.364487 2.072793 45 H 3.470331 3.842729 6.736311 2.720304 2.045498 46 H 4.222268 4.647414 5.539237 2.601402 5.140878 47 H 3.518847 4.380667 6.627281 3.931908 5.938105 48 H 4.645737 3.477142 4.927393 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418638 6.380610 0.000000 9 N 9.068415 11.139888 7.617359 0.000000 10 C 1.321541 1.358160 5.697724 9.826970 0.000000 11 C 2.203607 1.321642 5.615925 11.226381 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269801 4.340615 2.936963 9.934405 4.233513 14 C 4.597417 5.838522 2.467392 10.020239 5.689194 15 C 5.703167 6.831421 3.157241 10.328861 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960968 17 C 5.984667 7.994709 2.304952 7.760334 7.305162 18 C 5.194358 7.310561 1.376132 6.856445 6.497377 19 C 8.138208 10.270233 6.471680 1.163244 8.984153 20 C 5.559811 7.790017 2.454844 5.389723 6.779434 21 C 6.445868 8.704056 3.724361 4.831495 7.628913 22 C 7.158501 9.412135 4.867714 3.508887 8.229649 23 C 7.090998 9.290993 5.075289 2.592341 8.059502 24 C 6.293166 8.437416 4.238790 3.509739 7.255688 25 C 5.477168 7.648077 2.858159 4.832670 6.575357 26 C 3.964577 4.233876 4.395560 11.256470 4.548119 27 C 4.295320 4.257515 5.159176 11.407778 4.599851 28 C 5.361558 4.785050 6.514160 12.717349 5.413764 29 C 6.062359 5.263812 7.187358 13.814381 6.108305 30 C 5.833132 5.240324 6.663798 13.698327 6.068672 31 C 4.854136 4.745707 5.331746 12.485014 5.339365 32 H 2.100447 2.150474 6.321513 9.521533 1.081604 33 H 3.231117 2.150031 6.100526 12.171422 3.146382 34 H 3.231084 4.974772 1.877823 8.086143 4.341708 35 H 5.084067 6.088947 3.317827 10.925480 6.120038 36 H 6.847945 8.886472 3.348828 7.721685 8.157809 37 H 6.807868 9.029002 4.065801 5.637417 8.021733 38 H 7.978712 10.218751 5.828273 3.489238 9.021059 39 H 6.566792 8.585643 4.881137 3.491242 7.400385 40 H 5.096758 7.144611 2.510971 5.648938 6.162186 41 H 4.079306 4.321760 4.904913 10.593070 4.390195 42 H 7.000113 5.970284 8.263761 14.812604 6.916890 43 H 6.638020 5.933146 7.425974 14.616237 6.853794 44 H 3.261437 3.969497 4.054148 10.892014 4.124919 45 H 2.523507 4.200100 2.743279 9.134700 3.759601 46 H 5.587950 6.846489 2.960305 9.582359 6.570375 47 H 6.615420 7.835779 3.473627 10.542384 7.682450 48 H 6.030448 6.810521 4.158380 11.272823 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322341 1.554270 0.000000 14 C 4.742311 2.545381 1.562945 0.000000 15 C 5.810002 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505848 1.501838 2.481118 17 C 7.160549 4.732097 4.781800 3.914736 4.692343 18 C 6.613920 4.330549 4.227246 3.662227 4.346128 19 C 10.268403 8.882166 8.852261 8.889930 9.229540 20 C 7.312349 5.297711 5.226334 4.916486 5.464769 21 C 8.287059 6.321754 6.462857 6.129967 6.764719 22 C 9.156622 7.397720 7.523686 7.324264 7.872982 23 C 9.157511 7.596261 7.556287 7.515287 7.904199 24 C 8.284996 6.770665 6.533840 6.570069 6.832341 25 C 7.320084 5.580456 5.285009 5.210185 5.524690 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552210 3.558086 2.529177 3.631830 3.688573 28 C 4.182573 4.690993 3.804189 4.784425 4.698682 29 C 4.496912 5.048152 4.346782 5.135739 5.139446 30 C 4.208228 4.366491 3.844374 4.425792 4.667767 31 C 3.559313 3.092207 2.557135 3.118707 3.626218 32 H 3.130729 4.452781 5.157873 6.593405 7.550276 33 H 1.080671 2.848672 3.522511 4.802874 5.820035 34 H 4.350577 2.660072 1.921381 2.476194 3.053746 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079438 5.685576 5.840665 4.953336 5.698101 37 H 8.528191 6.466903 6.754094 6.299294 7.053283 38 H 9.988626 8.252607 8.483739 8.258394 8.858912 39 H 8.540211 7.240234 6.881406 7.045743 7.166027 40 H 6.785571 5.114591 4.578968 4.582310 4.737109 41 H 3.852734 3.801175 2.722401 3.875240 3.838502 42 H 5.321137 6.093245 5.431090 6.189599 6.110985 43 H 4.874655 5.049287 4.694473 5.099544 5.381285 44 H 2.731124 1.090579 2.193336 2.813757 4.227905 45 H 3.310539 1.091154 2.181832 2.751614 4.186710 46 H 5.982838 4.209785 2.771397 2.166148 1.092356 47 H 6.773228 4.712258 3.507700 2.172657 1.092990 48 H 5.769086 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726756 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717017 3.032368 2.500799 3.716956 1.403090 22 C 5.971949 4.410332 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942770 3.759971 2.451511 2.424577 25 C 4.148298 3.760354 2.481851 3.717579 1.402858 26 C 3.850555 6.217556 5.716514 10.204961 6.706511 27 C 4.869223 7.215420 6.517948 10.423896 7.311291 28 C 6.129578 8.516498 7.877231 11.756438 8.695975 29 C 6.577051 8.976824 8.524915 12.813360 9.496712 30 C 5.864424 8.200837 7.933888 12.644178 9.045524 31 C 4.513502 6.829043 6.574369 11.408199 7.713342 32 H 6.750063 7.912170 7.014555 8.774513 7.084404 33 H 5.677942 7.566256 7.154217 11.183174 8.003301 34 H 2.417685 4.136962 3.113549 7.022922 3.710319 35 H 2.120965 4.271891 4.332028 9.781651 5.694080 36 H 3.491738 1.081029 2.215280 6.611517 2.942009 37 H 4.824534 2.747043 2.727876 4.584582 2.163027 38 H 6.862694 5.078104 4.648515 2.672579 3.409081 39 H 6.175034 5.882356 4.631273 2.673415 3.409659 40 H 3.766229 4.026576 2.681055 4.593855 2.152746 41 H 4.889912 7.112158 6.239022 9.652582 6.843386 42 H 7.644924 10.048370 9.604957 13.828765 10.569446 43 H 6.509402 8.763862 8.638425 13.543820 9.826002 44 H 3.362189 5.082788 4.954844 9.800178 6.064187 45 H 2.556702 3.870129 3.483908 8.044567 4.413731 46 H 2.756316 4.798902 4.170231 8.520037 5.051935 47 H 2.703366 4.533288 4.421761 9.433927 5.597709 48 H 3.435156 5.727180 5.397663 10.191032 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969122 9.001194 8.951521 7.851820 6.651573 27 C 8.629572 9.523753 9.272713 8.061657 6.992810 28 C 10.015877 10.908187 10.631944 9.400237 8.358345 29 C 10.781460 11.774884 11.625482 10.447699 9.322477 30 C 10.267528 11.364178 11.378694 10.293612 9.075457 31 C 8.911660 10.034843 10.111945 9.078069 7.825092 32 H 7.842145 8.271936 7.995021 7.246033 6.760642 33 H 9.008440 9.964261 10.021280 9.128921 8.081803 34 H 5.033250 5.923270 5.770244 4.663027 3.473508 35 H 6.797713 8.063962 8.383910 7.524652 6.151384 36 H 2.939982 4.261402 5.278702 5.289905 4.290110 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177806 8.955684 8.572882 7.310726 6.345553 42 H 11.860104 12.841114 12.662304 11.464767 10.363036 43 H 11.002487 12.152003 12.249439 11.209532 9.957847 44 H 7.009825 8.164815 8.485270 7.726525 6.498003 45 H 5.332661 6.430647 6.739301 6.041352 4.860204 46 H 6.416356 7.395327 7.257580 6.091037 4.863677 47 H 6.811946 7.961177 8.093211 7.110817 5.799054 48 H 7.819025 8.911513 8.890391 7.765930 6.489636 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515590 5.422684 6.202810 6.990146 7.062971 33 H 3.023756 3.494106 3.862150 3.852098 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761177 4.047410 5.008486 5.061358 4.101103 36 H 7.271915 8.291042 9.587808 10.018604 9.198268 37 H 8.272808 9.075208 10.448441 11.099820 10.460952 38 H 9.976788 10.542740 11.928099 12.766000 12.310984 39 H 8.078134 8.101691 9.384570 10.524642 10.513316 40 H 5.842202 6.070963 7.414486 8.425345 8.267215 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973917 4.903728 4.955803 4.027120 45 H 3.453104 4.465714 5.684365 6.108041 5.412634 46 H 3.330251 3.685968 4.787280 5.492702 5.259218 47 H 4.009714 4.749346 5.680524 6.003732 5.435138 48 H 2.665283 3.207413 3.967535 4.284919 3.887970 31 32 33 34 35 31 C 0.000000 32 H 6.375209 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969358 4.922951 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828064 8.716039 8.491583 5.176621 5.218849 37 H 9.081375 8.303339 9.184849 5.562227 6.814859 38 H 10.966950 9.020293 10.801437 6.945572 8.936775 39 H 9.376436 7.299173 9.407946 4.962591 8.061073 40 H 7.075019 6.415159 7.504620 2.705079 5.604129 41 H 3.371173 5.063756 4.074936 3.175281 4.530898 42 H 3.392059 7.749060 4.614316 6.934011 6.070671 43 H 2.137671 7.868332 3.948382 6.553170 4.571866 44 H 2.794452 5.162732 2.689578 3.640505 2.568622 45 H 4.095214 4.609908 3.795314 2.551382 3.053847 46 H 4.260980 7.304634 6.152233 2.619818 3.063715 47 H 4.434543 8.526435 6.747288 3.867971 2.518158 48 H 3.081187 7.766448 5.620257 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324955 0.000000 38 H 4.727222 2.463015 0.000000 39 H 6.303754 4.963536 4.307103 0.000000 40 H 4.756812 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734803 9.995696 7.248875 5.381762 42 H 11.086741 12.184354 13.836677 11.499570 9.446326 43 H 9.712738 11.112600 13.068032 11.481108 9.189821 44 H 5.968984 7.012498 8.966027 8.252806 6.073942 45 H 4.769149 5.426112 7.242932 6.626442 4.572977 46 H 5.815110 6.862375 8.426553 6.310624 3.969436 47 H 5.433247 7.012697 8.901430 7.516260 5.117748 48 H 6.732373 8.112311 9.908608 8.019865 5.635952 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952275 4.506311 0.000000 45 H 4.540440 7.163625 6.065945 1.773425 0.000000 46 H 3.524197 6.456856 6.094372 4.759445 4.398747 47 H 4.917301 6.927241 6.016208 4.914886 4.843466 48 H 3.562548 5.190044 4.588582 4.421625 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596569738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052595361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000030 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2432 95. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000364 -0.000003051 -0.000001933 2 9 -0.000000498 -0.000001502 -0.000000879 3 9 0.000002219 0.000002845 0.000001369 4 8 0.000000659 0.000000802 0.000000458 5 7 -0.000001974 0.000000756 0.000001069 6 7 -0.000002386 0.000001427 0.000001319 7 7 -0.000002796 0.000002317 0.000002040 8 7 0.000000423 -0.000000975 -0.000000640 9 7 0.000000089 0.000001708 0.000001174 10 6 -0.000002749 0.000002254 0.000002239 11 6 -0.000002569 0.000001023 0.000001206 12 6 -0.000001318 -0.000000139 0.000000115 13 6 0.000000047 -0.000000155 -0.000000100 14 6 0.000000848 -0.000001154 -0.000001090 15 6 0.000002295 -0.000001134 -0.000001286 16 6 0.000000423 -0.000001764 -0.000001056 17 6 -0.000000266 -0.000002711 -0.000001654 18 6 0.000000028 -0.000001489 -0.000001016 19 6 -0.000000033 0.000001264 0.000000730 20 6 -0.000000047 -0.000000758 -0.000000645 21 6 -0.000000768 -0.000001274 -0.000000626 22 6 -0.000000863 -0.000000554 -0.000000180 23 6 0.000000153 0.000000444 0.000000345 24 6 0.000000749 0.000000994 0.000000446 25 6 0.000000709 0.000000371 0.000000022 26 6 0.000000597 0.000000248 -0.000000001 27 6 0.000001140 0.000001384 0.000000725 28 6 0.000001549 0.000001793 0.000000745 29 6 0.000001189 0.000001056 0.000000436 30 6 0.000000455 -0.000000049 -0.000000071 31 6 0.000000282 -0.000000450 -0.000000400 32 1 -0.000003006 0.000003061 0.000002701 33 1 -0.000002257 0.000000818 0.000001025 34 1 0.000000565 0.000000498 0.000000080 35 1 0.000000397 -0.000001971 -0.000001360 36 1 -0.000000799 -0.000003289 -0.000001995 37 1 -0.000001374 -0.000002133 -0.000001053 38 1 -0.000001342 -0.000000952 -0.000000303 39 1 0.000001363 0.000001860 0.000000890 40 1 0.000001339 0.000000661 0.000000181 41 1 0.000001512 0.000001975 0.000000954 42 1 0.000001464 0.000001389 0.000000564 43 1 0.000000219 -0.000000641 -0.000000462 44 1 -0.000001834 -0.000001049 -0.000000170 45 1 -0.000001724 -0.000000682 -0.000000102 46 1 0.000002789 -0.000000361 -0.000000842 47 1 0.000002800 -0.000001862 -0.000001833 48 1 0.000002667 -0.000000853 -0.000001139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001389 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 0.000000046 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= 2.64D-11 DEPred=-1.54D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.21575111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882633D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 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2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-1.490204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981728 6.703366 2 9 0 -2.019125 10.795483 2.824707 3 9 0 2.458106 9.483319 0.049522 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084610 11.154929 5.098721 6 7 0 2.103596 10.869121 5.935405 7 7 0 2.711652 12.476438 4.463106 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270360 11.915543 10 6 0 3.051750 11.688493 5.515758 11 6 0 1.465383 12.105470 4.226603 12 6 0 -0.144990 10.402898 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375313 7.097886 3.445201 16 6 0 -1.519083 7.872604 5.797878 17 6 0 -2.201535 7.295844 8.059984 18 6 0 -0.887851 7.036261 7.763465 19 6 0 3.017120 4.742023 11.213144 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089560 6.420078 10.051924 22 6 0 0.857724 5.856841 10.892158 23 6 0 2.035655 5.320762 10.350529 24 6 0 2.253398 5.355781 8.965938 25 6 0 1.296617 5.918292 8.134726 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200296 9.326766 2.029628 28 6 0 1.345771 9.805285 0.735362 29 6 0 0.387842 10.604194 0.126930 30 6 0 -0.755479 10.928776 0.851344 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022042 11.722461 5.992464 33 1 0 0.810998 12.491639 3.458160 34 1 0 0.855568 7.946884 5.349864 35 1 0 -2.243422 8.954075 4.123289 36 1 0 -2.739602 7.103067 8.977560 37 1 0 -0.985860 6.854408 10.483508 38 1 0 0.697907 5.836672 11.965256 39 1 0 3.166198 4.940371 8.551267 40 1 0 1.456551 5.940832 7.062122 41 1 0 1.970596 8.710536 2.476548 42 1 0 0.536249 10.961487 -0.886376 43 1 0 -1.537083 11.549959 0.426746 44 1 0 -0.973298 11.057950 4.870498 45 1 0 -0.280340 10.077085 6.175392 46 1 0 -0.495812 6.482836 3.648752 47 1 0 -2.271329 6.491209 3.599232 48 1 0 -1.345531 7.410963 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412415 3.864390 5.493194 2.824617 0.000000 6 N 5.910257 5.165143 6.057206 3.048401 1.349096 7 N 7.602417 5.281119 5.338799 4.407882 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619930 13.031491 8.923526 10.065971 10 C 7.191938 5.809734 5.924099 3.986392 2.080445 11 C 6.560655 3.977836 5.030823 3.744481 1.345030 12 C 4.052735 3.006708 5.793421 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900253 2.441304 3.831318 15 C 3.744722 3.804173 5.649428 2.945058 5.024435 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299910 9.521807 4.943128 5.870295 18 C 2.541923 6.308951 8.757193 4.029347 5.287239 19 C 8.184716 11.505391 12.141616 7.890484 9.068965 20 C 3.980243 7.582669 9.428238 4.687318 5.980282 21 C 4.700862 8.666029 10.766713 6.000073 6.952102 22 C 6.075454 9.886871 11.544493 6.878657 7.853989 23 C 6.760071 10.151443 11.118277 6.680708 7.907179 24 C 6.290422 9.249839 9.827560 5.533090 7.067641 25 C 4.973109 7.935832 8.912295 4.403707 6.056785 26 C 5.254105 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574783 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984313 6.884016 6.540506 4.705182 3.122399 33 H 6.735187 3.359734 4.835470 4.234688 2.133798 34 H 4.082473 4.770199 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788783 37 H 4.427232 8.675076 11.297794 6.503521 7.195642 38 H 6.777358 10.748103 12.584954 7.897622 8.693832 39 H 7.115856 9.693473 9.665374 5.728337 7.407687 40 H 4.910990 7.321452 7.920157 3.569714 5.583914 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013277 43 H 7.365883 2.559652 4.513849 5.766150 5.371841 44 H 4.112573 2.312554 6.123382 3.364487 2.072794 45 H 3.470340 3.842728 6.736314 2.720302 2.045497 46 H 4.222265 4.647414 5.539223 2.601402 5.140876 47 H 3.518837 4.380670 6.627271 3.931908 5.938105 48 H 4.645732 3.477143 4.927384 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380605 0.000000 9 N 9.068412 11.139878 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203607 1.321642 5.615922 11.226376 2.086229 12 C 2.429331 3.594722 3.342535 9.958030 3.465684 13 C 3.269804 4.340611 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831416 3.157243 10.328865 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984672 7.994717 2.304952 7.760336 7.305167 18 C 5.194360 7.310562 1.376132 6.856446 6.497377 19 C 8.138205 10.270224 6.471682 1.163244 8.984145 20 C 5.559812 7.790015 2.454844 5.389724 6.779432 21 C 6.445902 8.704090 3.724365 4.831495 7.628948 22 C 7.158530 9.412164 4.867718 3.508887 8.229678 23 C 7.090995 9.290986 5.075290 2.592341 8.059495 24 C 6.293129 8.437372 4.238788 3.509740 7.255642 25 C 5.477128 7.648032 2.858156 4.832670 6.575311 26 C 3.964585 4.233875 4.395561 11.256473 4.548125 27 C 4.295335 4.257517 5.159175 11.407783 4.599863 28 C 5.361575 4.785057 6.514159 12.717353 5.413781 29 C 6.062374 5.263821 7.187358 13.814385 6.108320 30 C 5.833142 5.240332 6.663799 13.698330 6.068683 31 C 4.854142 4.745711 5.331748 12.485017 5.339372 32 H 2.100447 2.150474 6.321507 9.521521 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231084 4.974762 1.877825 8.086147 4.341702 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847951 8.886483 3.348829 7.721688 8.157816 37 H 6.807929 9.029067 4.065809 5.637416 8.021796 38 H 7.978760 10.218802 5.828278 3.489238 9.021110 39 H 6.566729 8.585569 4.881133 3.491243 7.400309 40 H 5.096684 7.144531 2.510964 5.648938 6.162103 41 H 4.079322 4.321759 4.904912 10.593074 4.390207 42 H 7.000129 5.970295 8.263760 14.812609 6.916907 43 H 6.638028 5.933154 7.425975 14.616240 6.853804 44 H 3.261435 3.969500 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743279 9.134701 3.759599 46 H 5.587952 6.846479 2.960308 9.582366 6.570372 47 H 6.615421 7.835774 3.473626 10.542385 7.682449 48 H 6.030454 6.810518 4.158382 11.272829 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501839 2.481118 17 C 7.160559 4.732106 4.781804 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268398 8.882168 8.852264 8.889933 9.229545 20 C 7.312350 5.297715 5.226337 4.916487 5.464770 21 C 8.287093 6.321783 6.462875 6.129972 6.764716 22 C 9.156650 7.397744 7.523702 7.324269 7.872980 23 C 9.157508 7.596265 7.556290 7.515289 7.904203 24 C 8.284960 6.770646 6.533829 6.570067 6.832350 25 C 7.320047 5.580434 5.284995 5.210182 5.524698 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631826 3.688566 28 C 4.182573 4.690997 3.804189 4.784422 4.698674 29 C 4.496914 5.048156 4.346782 5.135736 5.139439 30 C 4.208231 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522502 4.802870 5.820026 34 H 4.350567 2.660071 1.921380 2.476193 3.053747 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079451 5.685586 5.840669 4.953335 5.698096 37 H 8.528254 6.466952 6.754124 6.299304 7.053277 38 H 9.988674 8.252643 8.483762 8.258401 8.858907 39 H 8.540149 7.240199 6.881385 7.045738 7.166039 40 H 6.785501 5.114545 4.578937 4.582303 4.737125 41 H 3.852728 3.801179 2.722402 3.875237 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874660 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574373 11.408202 7.713345 32 H 6.750061 7.912173 7.014553 8.774502 7.084399 33 H 5.677943 7.566269 7.154222 11.183170 8.003303 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747035 2.727877 4.584581 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569448 43 H 6.509403 8.763864 8.638427 13.543823 9.826005 44 H 3.362193 5.082797 4.954851 9.800180 6.064192 45 H 2.556704 3.870139 3.483914 8.044568 4.413736 46 H 2.756317 4.798900 4.170232 8.520044 5.051938 47 H 2.703363 4.533278 4.421756 9.433928 5.597705 48 H 3.435156 5.727176 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969139 9.001209 8.951524 7.851809 6.651560 27 C 8.629589 9.523769 9.272717 8.061645 6.992795 28 C 10.015894 10.908203 10.631947 9.400225 8.358332 29 C 10.781477 11.774900 11.625485 10.447688 9.322464 30 C 10.267545 11.364193 11.378697 10.293602 9.075445 31 C 8.911677 10.034858 10.111948 9.078059 7.825080 32 H 7.842178 8.271965 7.995011 7.245982 6.760592 33 H 9.008473 9.964289 10.021278 9.128888 8.081769 34 H 5.033267 5.923284 5.770248 4.663016 3.473494 35 H 6.797719 8.063966 8.383912 7.524649 6.151380 36 H 2.939975 4.261398 5.278705 5.289913 4.290119 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145172 1.084696 41 H 8.177822 8.955699 8.572886 7.310713 6.345538 42 H 11.860120 12.841130 12.662307 11.464756 10.363023 43 H 11.002503 12.152018 12.249442 11.209522 9.957835 44 H 7.009852 8.164837 8.485273 7.726507 6.497983 45 H 5.332692 6.430671 6.739303 6.041331 4.860179 46 H 6.416354 7.395327 7.257586 6.091048 4.863689 47 H 6.811931 7.961166 8.093211 7.110828 5.799067 48 H 7.819024 8.911514 8.890396 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422700 6.202831 6.990166 7.062985 33 H 3.023745 3.494092 3.862138 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271917 8.291043 9.587808 10.018604 9.198270 37 H 8.272838 9.075237 10.448470 11.099849 10.460981 38 H 9.976811 10.542763 11.928123 12.766024 12.311007 39 H 8.078112 8.101667 9.384547 10.524619 10.513295 40 H 5.842173 6.070932 7.414456 8.425317 8.267190 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973921 4.903733 4.955808 4.027124 45 H 3.453105 4.465716 5.684368 6.108044 5.412635 46 H 3.330246 3.685958 4.787268 5.492692 5.259211 47 H 4.009712 4.749340 5.680516 6.003726 5.435136 48 H 2.665281 3.207408 3.967528 4.284912 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375218 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969353 4.922940 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716044 8.491598 5.176625 5.218848 37 H 9.081404 8.303403 9.184911 5.562253 6.814870 38 H 10.966973 9.020345 10.801484 6.945593 8.936782 39 H 9.376415 7.299088 9.407888 4.962571 8.061067 40 H 7.074994 6.415072 7.504556 2.705042 5.604121 41 H 3.371173 5.063772 4.074920 3.175279 4.530895 42 H 3.392059 7.749082 4.614309 6.934010 6.070668 43 H 2.137670 7.868345 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152219 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620247 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324935 0.000000 38 H 4.727214 2.463013 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756826 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734830 9.995720 7.248850 5.381728 42 H 11.086742 12.184383 13.836702 11.499547 9.446299 43 H 9.712740 11.112629 13.068055 11.481087 9.189798 44 H 5.968993 7.012546 8.966062 8.252773 6.073902 45 H 4.769161 5.426165 7.242969 6.626405 4.572929 46 H 5.815108 6.862369 8.426550 6.310640 3.969457 47 H 5.433236 7.012674 8.901412 7.516279 5.117774 48 H 6.732367 8.112309 9.908607 8.019876 5.635965 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506314 0.000000 45 H 4.540443 7.163627 6.065946 1.773424 0.000000 46 H 3.524185 6.456845 6.094367 4.759446 4.398747 47 H 4.917293 6.927234 6.016207 4.914889 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593941807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049967582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000030 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3269. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3269. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3030 2461. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000150 -0.000003119 -0.000002013 2 9 -0.000000434 -0.000001532 -0.000000893 3 9 0.000002197 0.000002866 0.000001361 4 8 0.000000634 0.000000801 0.000000305 5 7 -0.000002057 0.000000745 0.000000776 6 7 -0.000002220 0.000001454 0.000001509 7 7 -0.000002871 0.000002226 0.000002035 8 7 0.000000384 -0.000000903 -0.000000703 9 7 0.000000011 0.000001785 0.000001101 10 6 -0.000002754 0.000002284 0.000002128 11 6 -0.000002316 0.000001285 0.000001446 12 6 -0.000001524 -0.000000530 0.000000058 13 6 0.000000240 -0.000000052 -0.000000142 14 6 0.000000719 -0.000001375 -0.000000925 15 6 0.000002401 -0.000001039 -0.000001181 16 6 0.000000363 -0.000001576 -0.000001238 17 6 -0.000000447 -0.000002660 -0.000001657 18 6 -0.000000004 -0.000001496 -0.000000955 19 6 0.000000112 0.000001128 0.000000836 20 6 -0.000000007 -0.000000830 -0.000000440 21 6 -0.000000738 -0.000001223 -0.000000677 22 6 -0.000000662 -0.000000615 -0.000000248 23 6 -0.000000128 0.000000606 0.000000328 24 6 0.000000753 0.000000971 0.000000444 25 6 0.000000753 0.000000268 0.000000075 26 6 0.000000508 0.000000297 0.000000105 27 6 0.000001290 0.000001416 0.000000575 28 6 0.000001522 0.000001749 0.000000893 29 6 0.000001214 0.000001077 0.000000400 30 6 0.000000551 -0.000000051 -0.000000212 31 6 0.000000112 -0.000000410 -0.000000212 32 1 -0.000003050 0.000003079 0.000002651 33 1 -0.000002284 0.000000772 0.000001045 34 1 0.000000551 0.000000431 0.000000273 35 1 0.000000360 -0.000001944 -0.000001359 36 1 -0.000000711 -0.000003336 -0.000001977 37 1 -0.000001386 -0.000002072 -0.000001059 38 1 -0.000001325 -0.000000929 -0.000000320 39 1 0.000001346 0.000001828 0.000000904 40 1 0.000001313 0.000000661 0.000000099 41 1 0.000001499 0.000001980 0.000000940 42 1 0.000001446 0.000001389 0.000000590 43 1 0.000000210 -0.000000641 -0.000000473 44 1 -0.000001853 -0.000000984 -0.000000305 45 1 -0.000001739 -0.000000653 -0.000000003 46 1 0.000002740 -0.000000369 -0.000000867 47 1 0.000002770 -0.000001899 -0.000001857 48 1 0.000002666 -0.000000860 -0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000001387 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 0.000000030 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= -6.14D-11 DEPred=-1.49D-11 R= 4.12D+00 Trust test= 4.12D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.51677779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 -0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94219 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 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0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-4.910591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703364 2 9 0 -2.019127 10.795477 2.824706 3 9 0 2.458114 9.483330 0.049528 4 8 0 1.048859 8.394395 4.501524 5 7 0 1.084605 11.154929 5.098721 6 7 0 2.103595 10.869120 5.935402 7 7 0 2.711641 12.476448 4.463110 8 7 0 -0.528919 7.361614 6.475421 9 7 0 3.815433 4.270357 11.915542 10 6 0 3.051745 11.688498 5.515757 11 6 0 1.465373 12.105477 4.226608 12 6 0 -0.144993 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387788 8.320200 4.370313 15 6 0 -1.375310 7.097882 3.445199 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201534 7.295844 8.059983 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017119 4.742021 11.213142 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089548 6.420101 10.051925 22 6 0 0.857736 5.856863 10.892159 23 6 0 2.035654 5.320760 10.350527 24 6 0 2.253385 5.355756 8.965934 25 6 0 1.296605 5.918267 8.134722 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200301 9.326770 2.029631 28 6 0 1.345777 9.805292 0.735367 29 6 0 0.387847 10.604199 0.126934 30 6 0 -0.755476 10.928777 0.851346 31 6 0 -0.898597 10.448953 2.144233 32 1 0 4.022038 11.722466 5.992460 33 1 0 0.810985 12.491648 3.458170 34 1 0 0.855569 7.946881 5.349865 35 1 0 -2.243421 8.954069 4.123285 36 1 0 -2.739599 7.103068 8.977560 37 1 0 -0.985838 6.854452 10.483510 38 1 0 0.697928 5.836714 11.965259 39 1 0 3.166176 4.940326 8.551262 40 1 0 1.456530 5.940790 7.062116 41 1 0 1.970601 8.710541 2.476551 42 1 0 0.536256 10.961495 -0.886372 43 1 0 -1.537081 11.549959 0.426746 44 1 0 -0.973301 11.057945 4.870497 45 1 0 -0.280343 10.077082 6.175392 46 1 0 -0.495809 6.482831 3.648752 47 1 0 -2.271326 6.491204 3.599228 48 1 0 -1.345524 7.410959 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412411 3.864390 5.493189 2.824619 0.000000 6 N 5.910255 5.165142 6.057195 3.048399 1.349096 7 N 7.602413 5.281117 5.338796 4.407888 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346034 9 N 9.345298 12.619928 13.031489 8.923524 10.065972 10 C 7.191936 5.809732 5.924088 3.986394 2.080445 11 C 6.560650 3.977834 5.030824 3.744489 1.345030 12 C 4.052731 3.006708 5.793418 2.422942 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199165 7.173287 2.923546 4.247551 17 C 1.715163 6.299907 9.521807 4.943126 5.870291 18 C 2.541923 6.308949 8.757194 4.029345 5.287236 19 C 8.184715 11.505389 12.141614 7.890482 9.068966 20 C 3.980243 7.582667 9.428238 4.687316 5.980280 21 C 4.700863 8.666020 10.766704 6.000063 6.952083 22 C 6.075454 9.886862 11.544485 6.878649 7.853973 23 C 6.760070 10.151441 11.118276 6.680706 7.907179 24 C 6.290420 9.249844 9.827567 5.533097 7.067658 25 C 4.973107 7.935838 8.912303 4.403716 6.056804 26 C 5.254104 2.376366 3.627590 2.356926 2.961218 27 C 6.423440 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847050 3.620509 2.355493 4.945424 5.050490 30 C 6.924629 2.347068 3.613778 4.796094 4.634355 31 C 5.592079 1.355991 4.072803 3.683832 3.627740 32 H 7.984312 6.884014 6.540492 4.705183 3.122399 33 H 6.735180 3.359732 4.835479 4.234697 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226005 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211836 10.601492 6.004568 6.788778 37 H 4.427233 8.675059 11.297778 6.503505 7.195609 38 H 6.777359 10.748090 12.584940 7.897609 8.693807 39 H 7.115854 9.693483 9.665388 5.728351 7.407717 40 H 4.910987 7.321464 7.920175 3.569735 5.583950 41 H 6.562220 4.515097 2.593321 2.247237 3.692668 42 H 8.885880 4.508840 2.598926 5.990174 6.013273 43 H 7.365882 2.559652 4.513849 5.766150 5.371838 44 H 4.112568 2.312553 6.123379 3.364487 2.072793 45 H 3.470336 3.842728 6.736313 2.720303 2.045498 46 H 4.222266 4.647415 5.539230 2.601402 5.140878 47 H 3.518842 4.380668 6.627277 3.931908 5.938105 48 H 4.645735 3.477143 4.927389 3.335226 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418637 6.380608 0.000000 9 N 9.068414 11.139884 7.617360 0.000000 10 C 1.321541 1.358160 5.697722 9.826967 0.000000 11 C 2.203607 1.321642 5.615924 11.226379 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269802 4.340614 2.936963 9.934407 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157242 10.328863 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984670 7.994713 2.304952 7.760335 7.305165 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138207 10.270229 6.471681 1.163244 8.984150 20 C 5.559812 7.790016 2.454844 5.389723 6.779433 21 C 6.445883 8.704071 3.724362 4.831495 7.628929 22 C 7.158514 9.412148 4.867716 3.508887 8.229662 23 C 7.090997 9.290990 5.075290 2.592341 8.059499 24 C 6.293150 8.437397 4.238789 3.509739 7.255668 25 C 5.477151 7.648058 2.858158 4.832670 6.575337 26 C 3.964580 4.233875 4.395560 11.256471 4.548122 27 C 4.295327 4.257516 5.159175 11.407781 4.599856 28 C 5.361566 4.785053 6.514160 12.717351 5.413772 29 C 6.062366 5.263816 7.187358 13.814383 6.108311 30 C 5.833136 5.240328 6.663798 13.698329 6.068677 31 C 4.854138 4.745708 5.331747 12.485015 5.339367 32 H 2.100447 2.150474 6.321511 9.521529 1.081604 33 H 3.231117 2.150031 6.100524 12.171420 3.146382 34 H 3.231084 4.974768 1.877824 8.086145 4.341706 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847949 8.886478 3.348828 7.721686 8.157813 37 H 6.807895 9.029031 4.065804 5.637416 8.021761 38 H 7.978733 10.218774 5.828275 3.489238 9.021081 39 H 6.566765 8.585611 4.881135 3.491242 7.400352 40 H 5.096726 7.144576 2.510968 5.648938 6.162150 41 H 4.079313 4.321760 4.904913 10.593072 4.390201 42 H 7.000120 5.970289 8.263761 14.812607 6.916897 43 H 6.638023 5.933149 7.425974 14.616238 6.853798 44 H 3.261436 3.969498 4.054149 10.892015 4.124919 45 H 2.523506 4.200100 2.743278 9.134700 3.759600 46 H 5.587951 6.846485 2.960306 9.582362 6.570374 47 H 6.615421 7.835777 3.473627 10.542385 7.682450 48 H 6.030451 6.810520 4.158381 11.272826 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160554 4.732102 4.781802 3.914735 4.692341 18 C 6.613922 4.330552 4.227248 3.662228 4.346127 19 C 10.268401 8.882167 8.852262 8.889931 9.229542 20 C 7.312350 5.297713 5.226335 4.916486 5.464770 21 C 8.287074 6.321767 6.462865 6.129969 6.764717 22 C 9.156635 7.397730 7.523693 7.324266 7.872981 23 C 9.157510 7.596263 7.556288 7.515288 7.904201 24 C 8.284981 6.770657 6.533835 6.570068 6.832345 25 C 7.320068 5.580446 5.285003 5.210184 5.524694 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688570 28 C 4.182574 4.690995 3.804189 4.784423 4.698678 29 C 4.496913 5.048154 4.346782 5.135737 5.139443 30 C 4.208229 4.366492 3.844374 4.425791 4.667765 31 C 3.559313 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522507 4.802872 5.820031 34 H 4.350573 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079445 5.685581 5.840667 4.953335 5.698099 37 H 8.528219 6.466925 6.754107 6.299298 7.053281 38 H 9.988647 8.252623 8.483749 8.258397 8.858910 39 H 8.540184 7.240218 6.881397 7.045741 7.166032 40 H 6.785540 5.114571 4.578954 4.582307 4.737116 41 H 3.852732 3.801177 2.722401 3.875239 3.838499 42 H 5.321139 6.093246 5.431090 6.189597 6.110982 43 H 4.874657 5.049287 4.694473 5.099544 5.381284 44 H 2.731126 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982834 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717579 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877231 11.756440 8.695975 29 C 6.577050 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200838 7.933889 12.644179 9.045525 31 C 4.513502 6.829044 6.574371 11.408200 7.713343 32 H 6.750063 7.912173 7.014555 8.774509 7.084402 33 H 5.677943 7.566262 7.154219 11.183172 8.003302 34 H 2.417685 4.136963 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882358 4.631274 2.673415 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763863 8.638426 13.543821 9.826003 44 H 3.362191 5.082792 4.954847 9.800179 6.064189 45 H 2.556703 3.870134 3.483911 8.044567 4.413733 46 H 2.756316 4.798900 4.170232 8.520040 5.051936 47 H 2.703364 4.533283 4.421759 9.433928 5.597708 48 H 3.435156 5.727178 5.397663 10.191035 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969129 9.001200 8.951522 7.851815 6.651568 27 C 8.629580 9.523760 9.272715 8.061652 6.992803 28 C 10.015885 10.908194 10.631946 9.400232 8.358339 29 C 10.781468 11.774891 11.625483 10.447694 9.322471 30 C 10.267536 11.364185 11.378696 10.293607 9.075451 31 C 8.911667 10.034850 10.111946 9.078064 7.825087 32 H 7.842160 8.271950 7.995018 7.246011 6.760621 33 H 9.008454 9.964273 10.021279 9.128906 8.081788 34 H 5.033257 5.923276 5.770246 4.663022 3.473502 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939979 4.261400 5.278703 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955691 8.572884 7.310720 6.345546 42 H 11.860111 12.841121 12.662306 11.464762 10.363031 43 H 11.002494 12.152010 12.249440 11.209527 9.957842 44 H 7.009837 8.164824 8.485271 7.726517 6.497994 45 H 5.332675 6.430657 6.739302 6.041343 4.860193 46 H 6.416355 7.395327 7.257583 6.091042 4.863682 47 H 6.811940 7.961172 8.093211 7.110822 5.799060 48 H 7.819024 8.911514 8.890393 7.765933 6.489640 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422691 6.202819 6.990155 7.062977 33 H 3.023752 3.494101 3.862146 3.852096 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061356 4.101102 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272821 9.075221 10.448454 11.099833 10.460965 38 H 9.976798 10.542750 11.928110 12.766010 12.310994 39 H 8.078125 8.101681 9.384560 10.524632 10.513307 40 H 5.842189 6.070949 7.414473 8.425333 8.267204 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027121 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685964 4.787275 5.492698 5.259215 47 H 4.009713 4.749343 5.680520 6.003729 5.435137 48 H 2.665282 3.207410 3.967532 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375212 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969356 4.922947 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828065 8.716043 8.491590 5.176623 5.218849 37 H 9.081388 8.303367 9.184876 5.562238 6.814864 38 H 10.966960 9.020317 10.801458 6.945581 8.936778 39 H 9.376427 7.299136 9.407921 4.962582 8.061071 40 H 7.075008 6.415121 7.504592 2.705062 5.604126 41 H 3.371173 5.063763 4.074930 3.175280 4.530897 42 H 3.392059 7.749070 4.614314 6.934011 6.070669 43 H 2.137670 7.868337 3.948382 6.553170 4.571866 44 H 2.794453 5.162732 2.689581 3.640505 2.568622 45 H 4.095214 4.609907 3.795316 2.551382 3.053846 46 H 4.260978 7.304634 6.152228 2.619818 3.063715 47 H 4.434543 8.526435 6.747285 3.867971 2.518158 48 H 3.081186 7.766450 5.620253 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324946 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303758 4.963535 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734815 9.995707 7.248864 5.381747 42 H 11.086742 12.184367 13.836688 11.499560 9.446314 43 H 9.712739 11.112612 13.068042 11.481099 9.189811 44 H 5.968989 7.012519 8.966042 8.252791 6.073924 45 H 4.769155 5.426135 7.242948 6.626426 4.572956 46 H 5.815108 6.862372 8.426551 6.310631 3.969445 47 H 5.433242 7.012687 8.901422 7.516269 5.117760 48 H 6.732370 8.112310 9.908608 8.019870 5.635958 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952277 4.506312 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524192 6.456852 6.094370 4.759446 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190041 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595267164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051292869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 59. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 59. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000290 -0.000003083 -0.000001945 2 9 -0.000000494 -0.000001506 -0.000000884 3 9 0.000002197 0.000002856 0.000001376 4 8 0.000000647 0.000000803 0.000000396 5 7 -0.000002047 0.000000719 0.000000991 6 7 -0.000002298 0.000001410 0.000001389 7 7 -0.000002840 0.000002262 0.000002080 8 7 0.000000444 -0.000000966 -0.000000660 9 7 0.000000028 0.000001752 0.000001120 10 6 -0.000002761 0.000002304 0.000002170 11 6 -0.000002416 0.000001141 0.000001251 12 6 -0.000001394 -0.000000263 0.000000118 13 6 0.000000134 -0.000000131 -0.000000089 14 6 0.000000808 -0.000001225 -0.000001039 15 6 0.000002329 -0.000001106 -0.000001255 16 6 0.000000389 -0.000001700 -0.000001116 17 6 -0.000000347 -0.000002696 -0.000001641 18 6 0.000000005 -0.000001483 -0.000001006 19 6 0.000000165 0.000001135 0.000000895 20 6 -0.000000029 -0.000000787 -0.000000562 21 6 -0.000000775 -0.000001253 -0.000000672 22 6 -0.000000894 -0.000000540 -0.000000167 23 6 0.000000017 0.000000523 0.000000290 24 6 0.000000774 0.000000995 0.000000351 25 6 0.000000697 0.000000359 0.000000032 26 6 0.000000569 0.000000273 0.000000040 27 6 0.000001191 0.000001392 0.000000672 28 6 0.000001562 0.000001777 0.000000765 29 6 0.000001178 0.000001064 0.000000442 30 6 0.000000492 -0.000000053 -0.000000120 31 6 0.000000240 -0.000000428 -0.000000363 32 1 -0.000003036 0.000003061 0.000002684 33 1 -0.000002284 0.000000799 0.000001012 34 1 0.000000548 0.000000492 0.000000134 35 1 0.000000387 -0.000001963 -0.000001361 36 1 -0.000000768 -0.000003301 -0.000001999 37 1 -0.000001369 -0.000002124 -0.000001054 38 1 -0.000001327 -0.000000958 -0.000000288 39 1 0.000001379 0.000001846 0.000000904 40 1 0.000001337 0.000000664 0.000000160 41 1 0.000001512 0.000001973 0.000000957 42 1 0.000001460 0.000001387 0.000000573 43 1 0.000000220 -0.000000643 -0.000000463 44 1 -0.000001838 -0.000001023 -0.000000215 45 1 -0.000001730 -0.000000669 -0.000000066 46 1 0.000002775 -0.000000362 -0.000000848 47 1 0.000002790 -0.000001871 -0.000001839 48 1 0.000002666 -0.000000853 -0.000001147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001388 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 0.000000034 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= 9.05D-11 DEPred=-4.91D-12 R=-1.84D+01 Trust test=-1.84D+01 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.37527645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882629D-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 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.189691D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981726 6.703365 2 9 0 -2.019124 10.795485 2.824708 3 9 0 2.458103 9.483315 0.049520 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084612 11.154930 5.098720 6 7 0 2.103598 10.869121 5.935405 7 7 0 2.711655 12.476436 4.463104 8 7 0 -0.528919 7.361619 6.475424 9 7 0 3.815434 4.270361 11.915544 10 6 0 3.051753 11.688492 5.515757 11 6 0 1.465386 12.105469 4.226601 12 6 0 -0.144989 10.402898 5.142850 13 6 0 -0.085087 9.167215 4.201970 14 6 0 -1.387788 8.320206 4.370316 15 6 0 -1.375315 7.097888 3.445202 16 6 0 -1.519083 7.872606 5.797878 17 6 0 -2.201536 7.295841 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742024 11.213145 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089565 6.420070 10.051924 22 6 0 0.857720 5.856833 10.892158 23 6 0 2.035655 5.320763 10.350529 24 6 0 2.253402 5.355790 8.965939 25 6 0 1.296620 5.918300 8.134727 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200295 9.326764 2.029627 28 6 0 1.345769 9.805283 0.735361 29 6 0 0.387840 10.604192 0.126930 30 6 0 -0.755479 10.928777 0.851344 31 6 0 -0.898597 10.448956 2.144233 32 1 0 4.022045 11.722459 5.992463 33 1 0 0.811002 12.491637 3.458158 34 1 0 0.855568 7.946884 5.349865 35 1 0 -2.243422 8.954077 4.123290 36 1 0 -2.739603 7.103064 8.977559 37 1 0 -0.985868 6.854394 10.483508 38 1 0 0.697899 5.836658 11.965255 39 1 0 3.166206 4.940386 8.551270 40 1 0 1.456558 5.940846 7.062124 41 1 0 1.970595 8.710534 2.476547 42 1 0 0.536247 10.961485 -0.886377 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973296 11.057951 4.870498 45 1 0 -0.280339 10.077087 6.175392 46 1 0 -0.495814 6.482837 3.648752 47 1 0 -2.271331 6.491211 3.599234 48 1 0 -1.345533 7.410965 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412418 3.864390 5.493195 2.824617 0.000000 6 N 5.910260 5.165142 6.057209 3.048401 1.349096 7 N 7.602421 5.281119 5.338800 4.407881 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619930 13.031492 8.923526 10.065971 10 C 7.191941 5.809733 5.924101 3.986392 2.080445 11 C 6.560658 3.977835 5.030823 3.744480 1.345030 12 C 4.052738 3.006707 5.793421 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900253 2.441304 3.831318 15 C 3.744720 3.804173 5.649426 2.945058 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247552 17 C 1.715163 6.299912 9.521807 4.943129 5.870299 18 C 2.541923 6.308952 8.757194 4.029348 5.287241 19 C 8.184716 11.505391 12.141617 7.890485 9.068966 20 C 3.980243 7.582669 9.428239 4.687318 5.980283 21 C 4.700862 8.666032 10.766716 6.000077 6.952109 22 C 6.075454 9.886873 11.544496 6.878660 7.853994 23 C 6.760071 10.151444 11.118278 6.680708 7.907179 24 C 6.290422 9.249837 9.827558 5.533088 7.067635 25 C 4.973109 7.935830 8.912292 4.403704 6.056779 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574199 28 C 7.602110 4.082693 1.345856 4.032708 4.574784 29 C 7.847050 3.620509 2.355493 4.945423 5.050495 30 C 6.924631 2.347068 3.613778 4.796094 4.634359 31 C 5.592082 1.355991 4.072803 3.683832 3.627742 32 H 7.984316 6.884016 6.540509 4.705182 3.122399 33 H 6.735190 3.359733 4.835469 4.234686 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211840 10.601492 6.004571 6.788787 37 H 4.427231 8.675081 11.297799 6.503526 7.195654 38 H 6.777358 10.748106 12.584959 7.897626 8.693841 39 H 7.115856 9.693469 9.665369 5.728333 7.407677 40 H 4.910991 7.321447 7.920151 3.569707 5.583902 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013278 43 H 7.365884 2.559652 4.513849 5.766150 5.371841 44 H 4.112577 2.312553 6.123383 3.364487 2.072794 45 H 3.470344 3.842728 6.736315 2.720302 2.045497 46 H 4.222263 4.647414 5.539221 2.601402 5.140876 47 H 3.518834 4.380671 6.627270 3.931908 5.938105 48 H 4.645730 3.477143 4.927383 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380604 0.000000 9 N 9.068412 11.139877 7.617361 0.000000 10 C 1.321541 1.358160 5.697719 9.826961 0.000000 11 C 2.203607 1.321642 5.615921 11.226375 2.086229 12 C 2.429331 3.594722 3.342535 9.958030 3.465684 13 C 3.269805 4.340611 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467392 10.020242 5.689193 15 C 5.703170 6.831415 3.157243 10.328867 6.705205 16 C 4.703385 6.393436 1.304071 8.880264 5.960967 17 C 5.984675 7.994720 2.304951 7.760336 7.305170 18 C 5.194361 7.310564 1.376132 6.856446 6.497379 19 C 8.138205 10.270224 6.471682 1.163244 8.984145 20 C 5.559813 7.790016 2.454844 5.389724 6.779433 21 C 6.445909 8.704098 3.724366 4.831495 7.628956 22 C 7.158536 9.412171 4.867718 3.508887 8.229685 23 C 7.090996 9.290986 5.075291 2.592341 8.059495 24 C 6.293123 8.437364 4.238788 3.509740 7.255635 25 C 5.477121 7.648025 2.858155 4.832671 6.575303 26 C 3.964586 4.233875 4.395561 11.256474 4.548126 27 C 4.295337 4.257517 5.159175 11.407784 4.599864 28 C 5.361577 4.785057 6.514159 12.717354 5.413782 29 C 6.062376 5.263822 7.187358 13.814386 6.108322 30 C 5.833143 5.240332 6.663799 13.698331 6.068684 31 C 4.854143 4.745710 5.331747 12.485018 5.339372 32 H 2.100447 2.150474 6.321507 9.521521 1.081604 33 H 3.231117 2.150031 6.100522 12.171417 3.146382 34 H 3.231084 4.974761 1.877825 8.086148 4.341702 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847955 8.886487 3.348829 7.721689 8.157820 37 H 6.807942 9.029081 4.065810 5.637416 8.021810 38 H 7.978770 10.218813 5.828279 3.489238 9.021121 39 H 6.566717 8.585555 4.881132 3.491243 7.400295 40 H 5.096670 7.144516 2.510963 5.648938 6.162088 41 H 4.079324 4.321759 4.904912 10.593075 4.390209 42 H 7.000131 5.970295 8.263760 14.812610 6.916909 43 H 6.638029 5.933155 7.425975 14.616241 6.853805 44 H 3.261435 3.969501 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743278 9.134701 3.759598 46 H 5.587953 6.846478 2.960309 9.582368 6.570372 47 H 6.615421 7.835774 3.473627 10.542387 7.682449 48 H 6.030455 6.810518 4.158383 11.272831 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501838 2.481117 17 C 7.160562 4.732109 4.781805 3.914735 4.692338 18 C 6.613925 4.330557 4.227251 3.662228 4.346127 19 C 10.268398 8.882169 8.852264 8.889933 9.229546 20 C 7.312351 5.297716 5.226338 4.916487 5.464770 21 C 8.287100 6.321788 6.462878 6.129973 6.764715 22 C 9.156656 7.397748 7.523704 7.324270 7.872980 23 C 9.157508 7.596265 7.556291 7.515289 7.904204 24 C 8.284954 6.770642 6.533827 6.570067 6.832351 25 C 7.320040 5.580429 5.284992 5.210182 5.524700 26 C 3.187385 2.502703 1.520221 2.534738 3.001853 27 C 3.552205 3.558090 2.529177 3.631826 3.688565 28 C 4.182573 4.690998 3.804189 4.784421 4.698672 29 C 4.496914 5.048156 4.346782 5.135736 5.139438 30 C 4.208230 4.366493 3.844374 4.425790 4.667762 31 C 3.559313 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550278 33 H 1.080671 2.848672 3.522501 4.802869 5.820025 34 H 4.350566 2.660070 1.921380 2.476193 3.053748 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079455 5.685589 5.840670 4.953335 5.698095 37 H 8.528266 6.466962 6.754130 6.299306 7.053276 38 H 9.988684 8.252650 8.483766 8.258402 8.858907 39 H 8.540138 7.240192 6.881380 7.045737 7.166041 40 H 6.785488 5.114536 4.578931 4.582302 4.737128 41 H 3.852728 3.801179 2.722402 3.875236 3.838494 42 H 5.321141 6.093249 5.431090 6.189595 6.110976 43 H 4.874660 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982826 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451512 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204965 6.706514 27 C 4.869221 7.215421 6.517949 10.423900 7.311293 28 C 6.129576 8.516499 7.877232 11.756443 8.695977 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933891 12.644181 9.045527 31 C 4.513503 6.829047 6.574373 11.408203 7.713345 32 H 6.750062 7.912177 7.014555 8.774501 7.084401 33 H 5.677943 7.566272 7.154223 11.183170 8.003304 34 H 2.417685 4.136966 3.113553 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824541 2.747034 2.727877 4.584582 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026585 2.681057 4.593855 2.152746 41 H 4.889910 7.112158 6.239023 9.652587 6.843387 42 H 7.644922 10.048371 9.604958 13.828769 10.569448 43 H 6.509403 8.763865 8.638428 13.543824 9.826005 44 H 3.362194 5.082800 4.954852 9.800180 6.064192 45 H 2.556705 3.870143 3.483916 8.044568 4.413737 46 H 2.756317 4.798898 4.170232 8.520046 5.051938 47 H 2.703362 4.533276 4.421756 9.433929 5.597705 48 H 3.435156 5.727175 5.397663 10.191040 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969142 9.001212 8.951525 7.851807 6.651558 27 C 8.629592 9.523772 9.272717 8.061643 6.992793 28 C 10.015897 10.908206 10.631948 9.400223 8.358329 29 C 10.781480 11.774903 11.625486 10.447686 9.322461 30 C 10.267548 11.364196 11.378698 10.293599 9.075442 31 C 8.911680 10.034861 10.111949 9.078057 7.825078 32 H 7.842187 8.271973 7.995011 7.245974 6.760584 33 H 9.008480 9.964294 10.021277 9.128882 8.081763 34 H 5.033269 5.923287 5.770248 4.663014 3.473491 35 H 6.797720 8.063967 8.383912 7.524649 6.151379 36 H 2.939974 4.261398 5.278706 5.289915 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177825 8.955702 8.572886 7.310711 6.345535 42 H 11.860123 12.841133 12.662308 11.464753 10.363021 43 H 11.002506 12.152021 12.249442 11.209520 9.957833 44 H 7.009857 8.164841 8.485273 7.726503 6.497979 45 H 5.332698 6.430676 6.739304 6.041327 4.860175 46 H 6.416354 7.395327 7.257587 6.091051 4.863692 47 H 6.811929 7.961164 8.093212 7.110831 5.799070 48 H 7.819024 8.911514 8.890397 7.765940 6.489646 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515599 5.422701 6.202833 6.990167 7.062986 33 H 3.023743 3.494091 3.862137 3.852090 3.419338 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272843 9.075242 10.448475 11.099855 10.460987 38 H 9.976816 10.542768 11.928128 12.766028 12.311011 39 H 8.078108 8.101663 9.384542 10.524615 10.513291 40 H 5.842168 6.070926 7.414450 8.425312 8.267185 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903733 4.955808 4.027124 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685956 4.787266 5.492691 5.259210 47 H 4.009711 4.749339 5.680515 6.003724 5.435135 48 H 2.665281 3.207407 3.967526 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375218 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969353 4.922938 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828068 8.716048 8.491602 5.176626 5.218848 37 H 9.081410 8.303417 9.184922 5.562258 6.814872 38 H 10.966977 9.020358 10.801493 6.945596 8.936783 39 H 9.376411 7.299073 9.407878 4.962567 8.061066 40 H 7.074989 6.415056 7.504544 2.705034 5.604120 41 H 3.371173 5.063774 4.074919 3.175279 4.530895 42 H 3.392059 7.749084 4.614309 6.934010 6.070668 43 H 2.137670 7.868345 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689587 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551380 3.053845 46 H 4.260976 7.304634 6.152217 2.619820 3.063714 47 H 4.434543 8.526434 6.747281 3.867971 2.518159 48 H 3.081184 7.766454 5.620245 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324931 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756828 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734835 9.995724 7.248845 5.381721 42 H 11.086742 12.184388 13.836706 11.499543 9.446294 43 H 9.712741 11.112634 13.068059 11.481083 9.189793 44 H 5.968997 7.012555 8.966068 8.252767 6.073894 45 H 4.769165 5.426175 7.242976 6.626398 4.572919 46 H 5.815106 6.862368 8.426549 6.310644 3.969461 47 H 5.433233 7.012670 8.901410 7.516284 5.117780 48 H 6.732366 8.112308 9.908607 8.019878 5.635967 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952281 4.506314 0.000000 45 H 4.540443 7.163628 6.065946 1.773424 0.000000 46 H 3.524184 6.456844 6.094366 4.759446 4.398747 47 H 4.917292 6.927233 6.016207 4.914889 4.843465 48 H 3.562542 5.190035 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593093252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049119059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2582 2508. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2347 1313. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000168 -0.000003125 -0.000001990 2 9 -0.000000458 -0.000001526 -0.000000882 3 9 0.000002195 0.000002867 0.000001364 4 8 0.000000620 0.000000789 0.000000320 5 7 -0.000002063 0.000000644 0.000000862 6 7 -0.000002271 0.000001478 0.000001445 7 7 -0.000002791 0.000002213 0.000002102 8 7 0.000000420 -0.000000908 -0.000000730 9 7 0.000000003 0.000001787 0.000001095 10 6 -0.000002749 0.000002323 0.000002090 11 6 -0.000002349 0.000001286 0.000001432 12 6 -0.000001490 -0.000000470 0.000000081 13 6 0.000000243 -0.000000076 -0.000000130 14 6 0.000000733 -0.000001354 -0.000000955 15 6 0.000002396 -0.000001043 -0.000001188 16 6 0.000000377 -0.000001599 -0.000001193 17 6 -0.000000511 -0.000002647 -0.000001646 18 6 -0.000000004 -0.000001478 -0.000001017 19 6 0.000000032 0.000001181 0.000000770 20 6 0.000000020 -0.000000846 -0.000000415 21 6 -0.000000767 -0.000001217 -0.000000653 22 6 -0.000000623 -0.000000640 -0.000000256 23 6 -0.000000057 0.000000568 0.000000347 24 6 0.000000760 0.000000964 0.000000517 25 6 0.000000772 0.000000269 0.000000044 26 6 0.000000491 0.000000309 0.000000094 27 6 0.000001267 0.000001417 0.000000596 28 6 0.000001547 0.000001747 0.000000869 29 6 0.000001187 0.000001086 0.000000416 30 6 0.000000541 -0.000000056 -0.000000190 31 6 0.000000174 -0.000000428 -0.000000256 32 1 -0.000003056 0.000003072 0.000002655 33 1 -0.000002313 0.000000784 0.000001010 34 1 0.000000556 0.000000447 0.000000251 35 1 0.000000361 -0.000001948 -0.000001358 36 1 -0.000000713 -0.000003333 -0.000001977 37 1 -0.000001379 -0.000002071 -0.000001063 38 1 -0.000001327 -0.000000922 -0.000000317 39 1 0.000001333 0.000001830 0.000000901 40 1 0.000001306 0.000000657 0.000000107 41 1 0.000001502 0.000001979 0.000000943 42 1 0.000001451 0.000001390 0.000000583 43 1 0.000000214 -0.000000643 -0.000000473 44 1 -0.000001850 -0.000000987 -0.000000299 45 1 -0.000001740 -0.000000645 -0.000000025 46 1 0.000002741 -0.000000367 -0.000000865 47 1 0.000002770 -0.000001898 -0.000001856 48 1 0.000002666 -0.000000860 -0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000001387 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 0.000000029 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= -8.09D-11 DEPred=-8.19D-12 R= 9.88D+00 Trust test= 9.88D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.62764077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882622D-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 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 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R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.787316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981724 6.703363 2 9 0 -2.019126 10.795479 2.824706 3 9 0 2.458112 9.483328 0.049526 4 8 0 1.048858 8.394394 4.501523 5 7 0 1.084607 11.154928 5.098722 6 7 0 2.103595 10.869118 5.935403 7 7 0 2.711646 12.476444 4.463111 8 7 0 -0.528919 7.361615 6.475422 9 7 0 3.815435 4.270361 11.915542 10 6 0 3.051747 11.688494 5.515758 11 6 0 1.465377 12.105475 4.226608 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387788 8.320201 4.370313 15 6 0 -1.375312 7.097883 3.445199 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201535 7.295842 8.059982 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017120 4.742024 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089551 6.420096 10.051925 22 6 0 0.857733 5.856859 10.892159 23 6 0 2.035655 5.320763 10.350528 24 6 0 2.253389 5.355763 8.965935 25 6 0 1.296608 5.918274 8.134723 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200299 9.326769 2.029630 28 6 0 1.345775 9.805291 0.735366 29 6 0 0.387845 10.604199 0.126933 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022040 11.722461 5.992462 33 1 0 0.810990 12.491646 3.458169 34 1 0 0.855568 7.946881 5.349865 35 1 0 -2.243422 8.954071 4.123286 36 1 0 -2.739601 7.103064 8.977559 37 1 0 -0.985843 6.854442 10.483509 38 1 0 0.697924 5.836706 11.965258 39 1 0 3.166182 4.940338 8.551263 40 1 0 1.456535 5.940800 7.062118 41 1 0 1.970600 8.710540 2.476550 42 1 0 0.536254 10.961494 -0.886373 43 1 0 -1.537082 11.549960 0.426747 44 1 0 -0.973300 11.057946 4.870496 45 1 0 -0.280344 10.077083 6.175392 46 1 0 -0.495812 6.482832 3.648751 47 1 0 -2.271329 6.491206 3.599228 48 1 0 -1.345527 7.410960 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412413 3.864390 5.493190 2.824619 0.000000 6 N 5.910257 5.165142 6.057198 3.048399 1.349096 7 N 7.602416 5.281119 5.338797 4.407887 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619928 13.031489 8.923524 10.065969 10 C 7.191938 5.809733 5.924091 3.986393 2.080445 11 C 6.560653 3.977836 5.030824 3.744487 1.345030 12 C 4.052734 3.006708 5.793419 2.422942 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900255 2.441304 3.831318 15 C 3.744723 3.804172 5.649432 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299909 9.521807 4.943127 5.870293 18 C 2.541923 6.308949 8.757194 4.029345 5.287236 19 C 8.184715 11.505389 12.141615 7.890482 9.068963 20 C 3.980243 7.582667 9.428238 4.687316 5.980279 21 C 4.700863 8.666021 10.766706 6.000066 6.952086 22 C 6.075454 9.886864 11.544486 6.878650 7.853974 23 C 6.760070 10.151441 11.118276 6.680706 7.907177 24 C 6.290420 9.249842 9.827566 5.533095 7.067652 25 C 4.973107 7.935836 8.912301 4.403713 6.056797 26 C 5.254105 2.376366 3.627590 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574196 28 C 7.602111 4.082693 1.345856 4.032708 4.574780 29 C 7.847050 3.620509 2.355493 4.945424 5.050491 30 C 6.924630 2.347068 3.613778 4.796094 4.634356 31 C 5.592080 1.355991 4.072803 3.683832 3.627741 32 H 7.984313 6.884015 6.540495 4.705182 3.122399 33 H 6.735184 3.359734 4.835477 4.234695 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226003 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211838 10.601492 6.004569 6.788781 37 H 4.427233 8.675063 11.297782 6.503508 7.195615 38 H 6.777359 10.748092 12.584943 7.897612 8.693810 39 H 7.115854 9.693480 9.665385 5.728347 7.407707 40 H 4.910987 7.321461 7.920171 3.569730 5.583940 41 H 6.562220 4.515097 2.593322 2.247236 3.692669 42 H 8.885880 4.508840 2.598926 5.990174 6.013274 43 H 7.365883 2.559652 4.513849 5.766150 5.371839 44 H 4.112572 2.312553 6.123378 3.364487 2.072793 45 H 3.470339 3.842728 6.736313 2.720304 2.045498 46 H 4.222264 4.647414 5.539229 2.601402 5.140877 47 H 3.518839 4.380668 6.627276 3.931908 5.938105 48 H 4.645733 3.477142 4.927388 3.335227 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068409 11.139878 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826961 0.000000 11 C 2.203607 1.321642 5.615922 11.226375 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269803 4.340613 2.936963 9.934407 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157243 10.328865 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984671 7.994715 2.304952 7.760335 7.305166 18 C 5.194358 7.310561 1.376132 6.856445 6.497376 19 C 8.138203 10.270224 6.471681 1.163244 8.984144 20 C 5.559809 7.790014 2.454844 5.389723 6.779430 21 C 6.445885 8.704073 3.724363 4.831495 7.628930 22 C 7.158514 9.412148 4.867716 3.508887 8.229662 23 C 7.090993 9.290985 5.075290 2.592341 8.059494 24 C 6.293142 8.437387 4.238789 3.509740 7.255658 25 C 5.477143 7.648049 2.858157 4.832670 6.575327 26 C 3.964581 4.233876 4.395560 11.256471 4.548123 27 C 4.295329 4.257517 5.159175 11.407781 4.599858 28 C 5.361568 4.785055 6.514159 12.717351 5.413774 29 C 6.062368 5.263819 7.187358 13.814383 6.108314 30 C 5.833138 5.240330 6.663798 13.698328 6.068679 31 C 4.854140 4.745710 5.331746 12.485015 5.339369 32 H 2.100447 2.150474 6.321507 9.521521 1.081604 33 H 3.231117 2.150031 6.100523 12.171416 3.146382 34 H 3.231082 4.974765 1.877823 8.086145 4.341703 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847950 8.886480 3.348828 7.721686 8.157815 37 H 6.807901 9.029038 4.065805 5.637416 8.021767 38 H 7.978737 10.218777 5.828276 3.489238 9.021085 39 H 6.566753 8.585597 4.881135 3.491242 7.400337 40 H 5.096713 7.144563 2.510967 5.648938 6.162135 41 H 4.079315 4.321760 4.904912 10.593072 4.390202 42 H 7.000123 5.970291 8.263760 14.812607 6.916901 43 H 6.638025 5.933152 7.425974 14.616238 6.853800 44 H 3.261436 3.969499 4.054149 10.892014 4.124919 45 H 2.523505 4.200100 2.743278 9.134700 3.759600 46 H 5.587951 6.846484 2.960307 9.582364 6.570373 47 H 6.615420 7.835777 3.473628 10.542387 7.682449 48 H 6.030451 6.810520 4.158382 11.272828 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322338 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160556 4.732104 4.781803 3.914735 4.692340 18 C 6.613922 4.330553 4.227248 3.662228 4.346127 19 C 10.268397 8.882166 8.852262 8.889932 9.229544 20 C 7.312348 5.297713 5.226336 4.916486 5.464770 21 C 8.287077 6.321770 6.462867 6.129970 6.764717 22 C 9.156636 7.397732 7.523694 7.324267 7.872981 23 C 9.157506 7.596262 7.556288 7.515288 7.904202 24 C 8.284973 6.770653 6.533833 6.570068 6.832347 25 C 7.320061 5.580442 5.285001 5.210184 5.524696 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552208 3.558088 2.529177 3.631828 3.688569 28 C 4.182574 4.690995 3.804189 4.784423 4.698677 29 C 4.496915 5.048154 4.346782 5.135737 5.139442 30 C 4.208231 4.366492 3.844374 4.425791 4.667765 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593404 7.550277 33 H 1.080671 2.848672 3.522507 4.802872 5.820031 34 H 4.350571 2.660071 1.921381 2.476194 3.053748 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079448 5.685584 5.840668 4.953335 5.698097 37 H 8.528225 6.466930 6.754111 6.299299 7.053280 38 H 9.988651 8.252627 8.483751 8.258398 8.858910 39 H 8.540173 7.240213 6.881394 7.045741 7.166035 40 H 6.785529 5.114564 4.578950 4.582307 4.737119 41 H 3.852731 3.801177 2.722401 3.875238 3.838498 42 H 5.321141 6.093246 5.431090 6.189597 6.110981 43 H 4.874659 5.049287 4.694473 5.099544 5.381284 44 H 2.731126 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751613 4.186710 46 H 5.982833 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760357 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716516 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577050 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200838 7.933889 12.644179 9.045525 31 C 4.513502 6.829045 6.574371 11.408200 7.713343 32 H 6.750061 7.912173 7.014553 8.774502 7.084399 33 H 5.677943 7.566265 7.154219 11.183169 8.003301 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824537 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882359 4.631274 2.673416 3.409659 40 H 3.766227 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082796 4.954849 9.800178 6.064190 45 H 2.556703 3.870137 3.483912 8.044567 4.413734 46 H 2.756316 4.798899 4.170232 8.520043 5.051937 47 H 2.703364 4.533281 4.421759 9.433930 5.597708 48 H 3.435156 5.727177 5.397663 10.191037 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969131 9.001202 8.951522 7.851813 6.651566 27 C 8.629581 9.523762 9.272715 8.061650 6.992801 28 C 10.015886 10.908196 10.631946 9.400230 8.358337 29 C 10.781470 11.774893 11.625483 10.447692 9.322469 30 C 10.267537 11.364186 11.378695 10.293606 9.075450 31 C 8.911669 10.034851 10.111946 9.078063 7.825085 32 H 7.842161 8.271949 7.995011 7.245999 6.760610 33 H 9.008457 9.964275 10.021276 9.128900 8.081782 34 H 5.033259 5.923278 5.770246 4.663020 3.473500 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177815 8.955692 8.572884 7.310718 6.345544 42 H 11.860113 12.841123 12.662306 11.464760 10.363029 43 H 11.002495 12.152011 12.249440 11.209526 9.957840 44 H 7.009841 8.164827 8.485271 7.726514 6.497991 45 H 5.332678 6.430660 6.739301 6.041339 4.860190 46 H 6.416355 7.395328 7.257585 6.091045 4.863685 47 H 6.811939 7.961172 8.093213 7.110825 5.799063 48 H 7.819024 8.911514 8.890395 7.765935 6.489641 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515595 5.422693 6.202822 6.990158 7.062980 33 H 3.023751 3.494100 3.862145 3.852096 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061356 4.101103 36 H 7.271917 8.291043 9.587809 10.018605 9.198270 37 H 8.272824 9.075224 10.448457 11.099836 10.460968 38 H 9.976801 10.542753 11.928113 12.766013 12.310996 39 H 8.078121 8.101677 9.384557 10.524629 10.513304 40 H 5.842185 6.070945 7.414469 8.425329 8.267201 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973919 4.903729 4.955804 4.027121 45 H 3.453104 4.465716 5.684366 6.108043 5.412634 46 H 3.330248 3.685963 4.787273 5.492697 5.259214 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665281 3.207410 3.967531 4.284915 3.887967 31 32 33 34 35 31 C 0.000000 32 H 6.375214 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969354 4.922945 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828066 8.716043 8.491594 5.176624 5.218849 37 H 9.081391 8.303373 9.184883 5.562241 6.814865 38 H 10.966962 9.020319 10.801462 6.945583 8.936778 39 H 9.376424 7.299119 9.407911 4.962579 8.061070 40 H 7.075005 6.415106 7.504582 2.705057 5.604125 41 H 3.371173 5.063765 4.074928 3.175280 4.530897 42 H 3.392059 7.749074 4.614314 6.934011 6.070669 43 H 2.137670 7.868340 3.948384 6.553170 4.571866 44 H 2.794453 5.162732 2.689582 3.640505 2.568623 45 H 4.095213 4.609906 3.795316 2.551382 3.053845 46 H 4.260978 7.304634 6.152227 2.619819 3.063715 47 H 4.434543 8.526435 6.747285 3.867971 2.518158 48 H 3.081186 7.766451 5.620252 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324944 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303760 4.963535 4.307103 0.000000 40 H 4.756819 4.301846 4.962572 2.478179 0.000000 41 H 8.187373 8.734818 9.995710 7.248860 5.381742 42 H 11.086742 12.184370 13.836691 11.499557 9.446311 43 H 9.712740 11.112616 13.068044 11.481096 9.189808 44 H 5.968993 7.012526 8.966046 8.252787 6.073919 45 H 4.769158 5.426142 7.242952 6.626420 4.572949 46 H 5.815107 6.862372 8.426552 6.310635 3.969449 47 H 5.433240 7.012684 8.901421 7.516274 5.117765 48 H 6.732369 8.112310 9.908608 8.019873 5.635960 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506311 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524191 6.456850 6.094369 4.759446 4.398747 47 H 4.917296 6.927236 6.016207 4.914887 4.843465 48 H 3.562545 5.190040 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595111472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051137206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 852. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3617 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1103 584. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000324 -0.000003073 -0.000001948 2 9 -0.000000495 -0.000001505 -0.000000883 3 9 0.000002210 0.000002854 0.000001369 4 8 0.000000632 0.000000803 0.000000407 5 7 -0.000001939 0.000000706 0.000001046 6 7 -0.000002391 0.000001436 0.000001307 7 7 -0.000002783 0.000002316 0.000002046 8 7 0.000000404 -0.000000966 -0.000000626 9 7 0.000000086 0.000001717 0.000001171 10 6 -0.000002761 0.000002258 0.000002227 11 6 -0.000002547 0.000001080 0.000001262 12 6 -0.000001357 -0.000000208 0.000000126 13 6 0.000000120 -0.000000142 -0.000000106 14 6 0.000000817 -0.000001210 -0.000001066 15 6 0.000002326 -0.000001107 -0.000001260 16 6 0.000000444 -0.000001724 -0.000001095 17 6 -0.000000328 -0.000002703 -0.000001626 18 6 0.000000032 -0.000001475 -0.000001061 19 6 -0.000000085 0.000001284 0.000000679 20 6 -0.000000032 -0.000000788 -0.000000570 21 6 -0.000000765 -0.000001258 -0.000000639 22 6 -0.000000779 -0.000000591 -0.000000207 23 6 0.000000126 0.000000459 0.000000371 24 6 0.000000755 0.000000987 0.000000490 25 6 0.000000717 0.000000347 0.000000031 26 6 0.000000567 0.000000274 0.000000031 27 6 0.000001167 0.000001395 0.000000695 28 6 0.000001560 0.000001774 0.000000772 29 6 0.000001179 0.000001070 0.000000432 30 6 0.000000473 -0.000000051 -0.000000099 31 6 0.000000270 -0.000000450 -0.000000368 32 1 -0.000003017 0.000003068 0.000002686 33 1 -0.000002268 0.000000806 0.000001016 34 1 0.000000556 0.000000494 0.000000124 35 1 0.000000386 -0.000001964 -0.000001358 36 1 -0.000000775 -0.000003301 -0.000001995 37 1 -0.000001377 -0.000002117 -0.000001055 38 1 -0.000001341 -0.000000945 -0.000000315 39 1 0.000001349 0.000001857 0.000000893 40 1 0.000001331 0.000000662 0.000000160 41 1 0.000001513 0.000001975 0.000000951 42 1 0.000001462 0.000001388 0.000000569 43 1 0.000000220 -0.000000642 -0.000000466 44 1 -0.000001835 -0.000001037 -0.000000208 45 1 -0.000001735 -0.000000667 -0.000000080 46 1 0.000002776 -0.000000361 -0.000000848 47 1 0.000002790 -0.000001872 -0.000001839 48 1 0.000002667 -0.000000854 -0.000001144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001388 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 0.000000033 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= 7.96D-11 DEPred=-5.79D-12 R=-1.38D+01 Trust test=-1.38D+01 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.81922354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882628D-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 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 -0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 -0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09610 D14 -1.55950 -0.00000 0.00000 -0.00000 -0.00000 -1.55950 D15 2.58407 -0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53484 -0.00000 0.00000 -0.00001 -0.00001 0.53484 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66616 D19 -2.71538 -0.00000 0.00000 -0.00001 -0.00001 -2.71538 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 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0.03181 -0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-5.828212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981723 6.703364 2 9 0 -2.019125 10.795486 2.824708 3 9 0 2.458102 9.483315 0.049519 4 8 0 1.048858 8.394397 4.501523 5 7 0 1.084613 11.154928 5.098721 6 7 0 2.103598 10.869118 5.935406 7 7 0 2.711658 12.476434 4.463106 8 7 0 -0.528919 7.361619 6.475424 9 7 0 3.815435 4.270364 11.915545 10 6 0 3.051754 11.688489 5.515759 11 6 0 1.465388 12.105468 4.226602 12 6 0 -0.144989 10.402898 5.142849 13 6 0 -0.085087 9.167215 4.201969 14 6 0 -1.387789 8.320206 4.370316 15 6 0 -1.375316 7.097888 3.445201 16 6 0 -1.519083 7.872605 5.797878 17 6 0 -2.201536 7.295839 8.059982 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017121 4.742027 11.213145 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089565 6.420070 10.051924 22 6 0 0.857720 5.856834 10.892157 23 6 0 2.035655 5.320765 10.350530 24 6 0 2.253403 5.355792 8.965939 25 6 0 1.296621 5.918301 8.134727 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200295 9.326765 2.029627 28 6 0 1.345768 9.805283 0.735361 29 6 0 0.387840 10.604193 0.126929 30 6 0 -0.755480 10.928777 0.851344 31 6 0 -0.898598 10.448956 2.144233 32 1 0 4.022045 11.722455 5.992465 33 1 0 0.811004 12.491637 3.458159 34 1 0 0.855568 7.946884 5.349864 35 1 0 -2.243422 8.954077 4.123290 36 1 0 -2.739604 7.103061 8.977558 37 1 0 -0.985868 6.854394 10.483507 38 1 0 0.697899 5.836659 11.965255 39 1 0 3.166207 4.940389 8.551270 40 1 0 1.456559 5.940847 7.062124 41 1 0 1.970594 8.710534 2.476546 42 1 0 0.536247 10.961485 -0.886378 43 1 0 -1.537084 11.549961 0.426746 44 1 0 -0.973295 11.057952 4.870498 45 1 0 -0.280340 10.077086 6.175392 46 1 0 -0.495815 6.482837 3.648751 47 1 0 -2.271333 6.491211 3.599233 48 1 0 -1.345534 7.410965 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412419 3.864391 5.493196 2.824616 0.000000 6 N 5.910260 5.165143 6.057210 3.048401 1.349096 7 N 7.602422 5.281121 5.338801 4.407880 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346031 9 N 9.345299 12.619929 13.031492 8.923526 10.065967 10 C 7.191942 5.809735 5.924102 3.986391 2.080445 11 C 6.560660 3.977837 5.030824 3.744480 1.345030 12 C 4.052740 3.006707 5.793421 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900253 2.441304 3.831318 15 C 3.744719 3.804173 5.649426 2.945058 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247552 17 C 1.715163 6.299912 9.521807 4.943129 5.870299 18 C 2.541923 6.308952 8.757194 4.029347 5.287239 19 C 8.184716 11.505390 12.141617 7.890484 9.068962 20 C 3.980243 7.582669 9.428239 4.687318 5.980281 21 C 4.700862 8.666032 10.766716 6.000077 6.952107 22 C 6.075454 9.886872 11.544496 6.878660 7.853992 23 C 6.760071 10.151443 11.118278 6.680708 7.907176 24 C 6.290422 9.249836 9.827558 5.533088 7.067632 25 C 4.973109 7.935830 8.912292 4.403704 6.056777 26 C 5.254107 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351046 2.646226 3.574199 28 C 7.602111 4.082693 1.345856 4.032708 4.574785 29 C 7.847050 3.620508 2.355493 4.945423 5.050496 30 C 6.924631 2.347068 3.613778 4.796094 4.634360 31 C 5.592083 1.355991 4.072803 3.683832 3.627743 32 H 7.984316 6.884017 6.540510 4.705181 3.122399 33 H 6.735192 3.359735 4.835469 4.234686 2.133798 34 H 4.082474 4.770199 5.746512 0.978423 3.226001 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211841 10.601492 6.004571 6.788788 37 H 4.427231 8.675081 11.297799 6.503526 7.195652 38 H 6.777358 10.748106 12.584959 7.897626 8.693838 39 H 7.115856 9.693469 9.665369 5.728332 7.407674 40 H 4.910991 7.321447 7.920152 3.569707 5.583900 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013279 43 H 7.365884 2.559652 4.513849 5.766150 5.371842 44 H 4.112579 2.312553 6.123382 3.364487 2.072794 45 H 3.470345 3.842727 6.736315 2.720303 2.045497 46 H 4.222262 4.647414 5.539221 2.601403 5.140876 47 H 3.518833 4.380670 6.627270 3.931908 5.938104 48 H 4.645729 3.477142 4.927383 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380602 0.000000 9 N 9.068407 11.139872 7.617361 0.000000 10 C 1.321541 1.358161 5.697717 9.826955 0.000000 11 C 2.203607 1.321642 5.615920 11.226371 2.086229 12 C 2.429331 3.594722 3.342534 9.958029 3.465684 13 C 3.269804 4.340611 2.936964 9.934408 4.233513 14 C 4.597417 5.838519 2.467393 10.020242 5.689192 15 C 5.703169 6.831416 3.157244 10.328868 6.705205 16 C 4.703384 6.393436 1.304071 8.880263 5.960966 17 C 5.984674 7.994720 2.304951 7.760336 7.305169 18 C 5.194359 7.310562 1.376132 6.856446 6.497377 19 C 8.138200 10.270218 6.471682 1.163244 8.984139 20 C 5.559810 7.790013 2.454844 5.389724 6.779429 21 C 6.445906 8.704095 3.724365 4.831495 7.628952 22 C 7.158533 9.412167 4.867718 3.508887 8.229681 23 C 7.090991 9.290981 5.075291 2.592341 8.059490 24 C 6.293118 8.437360 4.238788 3.509740 7.255629 25 C 5.477117 7.648021 2.858155 4.832671 6.575298 26 C 3.964586 4.233876 4.395561 11.256473 4.548127 27 C 4.295337 4.257518 5.159175 11.407783 4.599865 28 C 5.361578 4.785059 6.514159 12.717354 5.413784 29 C 6.062377 5.263824 7.187358 13.814386 6.108324 30 C 5.833144 5.240335 6.663799 13.698330 6.068686 31 C 4.854144 4.745712 5.331747 12.485017 5.339373 32 H 2.100447 2.150474 6.321504 9.521513 1.081605 33 H 3.231117 2.150031 6.100522 12.171413 3.146382 34 H 3.231082 4.974759 1.877824 8.086147 4.341700 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847954 8.886488 3.348829 7.721688 8.157820 37 H 6.807939 9.029078 4.065810 5.637416 8.021807 38 H 7.978766 10.218809 5.828279 3.489238 9.021117 39 H 6.566713 8.585550 4.881132 3.491243 7.400289 40 H 5.096667 7.144513 2.510963 5.648938 6.162084 41 H 4.079325 4.321759 4.904912 10.593075 4.390209 42 H 7.000132 5.970298 8.263760 14.812609 6.916911 43 H 6.638030 5.933157 7.425975 14.616240 6.853807 44 H 3.261435 3.969501 4.054150 10.892014 4.124919 45 H 2.523503 4.200100 2.743278 9.134700 3.759598 46 H 5.587952 6.846478 2.960310 9.582369 6.570371 47 H 6.615421 7.835774 3.473628 10.542388 7.682448 48 H 6.030455 6.810518 4.158384 11.272832 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160563 4.732110 4.781806 3.914735 4.692337 18 C 6.613924 4.330557 4.227251 3.662228 4.346127 19 C 10.268394 8.882167 8.852264 8.889933 9.229547 20 C 7.312349 5.297716 5.226338 4.916487 5.464771 21 C 8.287098 6.321788 6.462878 6.129973 6.764715 22 C 9.156654 7.397747 7.523704 7.324270 7.872980 23 C 9.157504 7.596264 7.556290 7.515290 7.904205 24 C 8.284950 6.770641 6.533827 6.570067 6.832353 25 C 7.320037 5.580428 5.284992 5.210182 5.524701 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558090 2.529177 3.631826 3.688565 28 C 4.182574 4.690997 3.804189 4.784421 4.698673 29 C 4.496916 5.048156 4.346782 5.135736 5.139438 30 C 4.208232 4.366493 3.844374 4.425790 4.667762 31 C 3.559315 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522501 4.802870 5.820025 34 H 4.350565 2.660070 1.921380 2.476194 3.053749 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079456 5.685591 5.840671 4.953335 5.698094 37 H 8.528264 6.466961 6.754129 6.299306 7.053276 38 H 9.988681 8.252649 8.483766 8.258402 8.858907 39 H 8.540134 7.240190 6.881380 7.045738 7.166043 40 H 6.785485 5.114535 4.578931 4.582303 4.737129 41 H 3.852727 3.801179 2.722402 3.875236 3.838494 42 H 5.321143 6.093249 5.431090 6.189596 6.110976 43 H 4.874662 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982826 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423900 7.311293 28 C 6.129576 8.516499 7.877232 11.756443 8.695977 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933891 12.644181 9.045527 31 C 4.513503 6.829048 6.574373 11.408202 7.713345 32 H 6.750060 7.912176 7.014552 8.774494 7.084396 33 H 5.677944 7.566273 7.154223 11.183167 8.003302 34 H 2.417685 4.136966 3.113553 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824541 2.747034 2.727877 4.584581 2.163028 38 H 6.862698 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766226 4.026585 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048372 9.604958 13.828769 10.569448 43 H 6.509403 8.763866 8.638428 13.543823 9.826005 44 H 3.362195 5.082802 4.954853 9.800179 6.064193 45 H 2.556705 3.870144 3.483916 8.044567 4.413736 46 H 2.756317 4.798898 4.170233 8.520047 5.051939 47 H 2.703362 4.533275 4.421756 9.433931 5.597706 48 H 3.435156 5.727175 5.397663 10.191041 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969142 9.001211 8.951524 7.851807 6.651558 27 C 8.629592 9.523771 9.272717 8.061643 6.992793 28 C 10.015897 10.908206 10.631948 9.400223 8.358329 29 C 10.781480 11.774903 11.625485 10.447685 9.322462 30 C 10.267548 11.364196 11.378697 10.293599 9.075442 31 C 8.911680 10.034860 10.111948 9.078056 7.825078 32 H 7.842182 8.271968 7.995005 7.245967 6.760579 33 H 9.008478 9.964292 10.021275 9.128879 8.081761 34 H 5.033269 5.923287 5.770248 4.663014 3.473491 35 H 6.797719 8.063967 8.383912 7.524649 6.151379 36 H 2.939973 4.261397 5.278705 5.289914 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177825 8.955702 8.572886 7.310711 6.345535 42 H 11.860123 12.841133 12.662308 11.464753 10.363021 43 H 11.002506 12.152021 12.249442 11.209520 9.957833 44 H 7.009857 8.164841 8.485272 7.726503 6.497978 45 H 5.332697 6.430675 6.739303 6.041326 4.860174 46 H 6.416354 7.395328 7.257589 6.091053 4.863693 47 H 6.811930 7.961165 8.093213 7.110833 5.799071 48 H 7.819024 8.911515 8.890398 7.765941 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515600 5.422702 6.202834 6.990170 7.062988 33 H 3.023744 3.494091 3.862137 3.852091 3.419340 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291043 9.587809 10.018605 9.198271 37 H 8.272843 9.075242 10.448475 11.099854 10.460986 38 H 9.976815 10.542768 11.928128 12.766028 12.311011 39 H 8.078108 8.101662 9.384542 10.524615 10.513291 40 H 5.842168 6.070926 7.414450 8.425312 8.267185 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955807 4.027123 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685957 4.787266 5.492690 5.259210 47 H 4.009711 4.749339 5.680515 6.003724 5.435135 48 H 2.665281 3.207407 3.967526 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375219 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969351 4.922937 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828068 8.716047 8.491604 5.176626 5.218848 37 H 9.081409 8.303413 9.184921 5.562258 6.814871 38 H 10.966976 9.020352 10.801491 6.945596 8.936783 39 H 9.376411 7.299066 9.407875 4.962567 8.061066 40 H 7.074989 6.415051 7.504542 2.705034 5.604120 41 H 3.371173 5.063774 4.074918 3.175280 4.530895 42 H 3.392059 7.749087 4.614310 6.934010 6.070668 43 H 2.137670 7.868348 3.948384 6.553170 4.571866 44 H 2.794455 5.162732 2.689587 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551380 3.053844 46 H 4.260975 7.304633 6.152218 2.619820 3.063714 47 H 4.434543 8.526434 6.747282 3.867971 2.518159 48 H 3.081184 7.766454 5.620246 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324931 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303766 4.963535 4.307103 0.000000 40 H 4.756827 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734835 9.995724 7.248845 5.381721 42 H 11.086742 12.184388 13.836706 11.499543 9.446294 43 H 9.712742 11.112634 13.068059 11.481083 9.189793 44 H 5.968999 7.012555 8.966068 8.252766 6.073893 45 H 4.769166 5.426175 7.242975 6.626397 4.572919 46 H 5.815105 6.862368 8.426550 6.310646 3.969463 47 H 5.433233 7.012671 8.901410 7.516286 5.117782 48 H 6.732365 8.112308 9.908608 8.019880 5.635968 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506313 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524184 6.456844 6.094366 4.759446 4.398747 47 H 4.917292 6.927232 6.016206 4.914889 4.843464 48 H 3.562542 5.190035 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593482864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049508696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 852. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3040 2938. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 116. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3617 722. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003129 -0.000001978 2 9 -0.000000473 -0.000001524 -0.000000874 3 9 0.000002191 0.000002870 0.000001373 4 8 0.000000640 0.000000784 0.000000331 5 7 -0.000002115 0.000000642 0.000000858 6 7 -0.000002230 0.000001437 0.000001502 7 7 -0.000002831 0.000002157 0.000002146 8 7 0.000000438 -0.000000908 -0.000000762 9 7 -0.000000015 0.000001796 0.000001079 10 6 -0.000002736 0.000002397 0.000002021 11 6 -0.000002271 0.000001344 0.000001393 12 6 -0.000001506 -0.000000476 0.000000076 13 6 0.000000209 -0.000000114 -0.000000117 14 6 0.000000746 -0.000001336 -0.000000954 15 6 0.000002382 -0.000001048 -0.000001192 16 6 0.000000344 -0.000001594 -0.000001223 17 6 -0.000000508 -0.000002645 -0.000001649 18 6 -0.000000035 -0.000001488 -0.000000945 19 6 0.000000207 0.000001080 0.000000927 20 6 0.000000011 -0.000000838 -0.000000432 21 6 -0.000000784 -0.000001209 -0.000000656 22 6 -0.000000754 -0.000000573 -0.000000220 23 6 -0.000000090 0.000000584 0.000000305 24 6 0.000000770 0.000000967 0.000000393 25 6 0.000000750 0.000000286 0.000000022 26 6 0.000000499 0.000000301 0.000000103 27 6 0.000001288 0.000001410 0.000000581 28 6 0.000001534 0.000001766 0.000000849 29 6 0.000001197 0.000001076 0.000000427 30 6 0.000000549 -0.000000058 -0.000000195 31 6 0.000000162 -0.000000408 -0.000000288 32 1 -0.000003075 0.000003062 0.000002655 33 1 -0.000002316 0.000000782 0.000001019 34 1 0.000000559 0.000000451 0.000000240 35 1 0.000000364 -0.000001947 -0.000001357 36 1 -0.000000710 -0.000003326 -0.000001992 37 1 -0.000001360 -0.000002067 -0.000001063 38 1 -0.000001313 -0.000000915 -0.000000293 39 1 0.000001350 0.000001805 0.000000899 40 1 0.000001305 0.000000642 0.000000108 41 1 0.000001507 0.000001976 0.000000949 42 1 0.000001451 0.000001389 0.000000590 43 1 0.000000214 -0.000000645 -0.000000469 44 1 -0.000001858 -0.000000982 -0.000000296 45 1 -0.000001740 -0.000000654 -0.000000013 46 1 0.000002751 -0.000000370 -0.000000863 47 1 0.000002777 -0.000001892 -0.000001855 48 1 0.000002667 -0.000000858 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000001387 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 0.000000042 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= -3.87D-11 DEPred=-5.83D-12 R= 6.63D+00 Trust test= 6.63D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.81147951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.367160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981724 6.703363 2 9 0 -2.019128 10.795475 2.824705 3 9 0 2.458117 9.483336 0.049530 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084604 11.154928 5.098723 6 7 0 2.103594 10.869116 5.935402 7 7 0 2.711640 12.476448 4.463115 8 7 0 -0.528919 7.361612 6.475420 9 7 0 3.815435 4.270360 11.915541 10 6 0 3.051744 11.688496 5.515759 11 6 0 1.465371 12.105478 4.226612 12 6 0 -0.144994 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387788 8.320198 4.370312 15 6 0 -1.375310 7.097880 3.445198 16 6 0 -1.519083 7.872599 5.797874 17 6 0 -2.201534 7.295843 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742023 11.213142 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089544 6.420111 10.051926 22 6 0 0.857741 5.856874 10.892159 23 6 0 2.035655 5.320762 10.350527 24 6 0 2.253381 5.355748 8.965932 25 6 0 1.296601 5.918259 8.134720 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200302 9.326772 2.029632 28 6 0 1.345779 9.805295 0.735368 29 6 0 0.387848 10.604202 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898597 10.448953 2.144232 32 1 0 4.022037 11.722463 5.992462 33 1 0 0.810982 12.491650 3.458175 34 1 0 0.855568 7.946880 5.349864 35 1 0 -2.243422 8.954068 4.123284 36 1 0 -2.739599 7.103066 8.977559 37 1 0 -0.985829 6.854469 10.483510 38 1 0 0.697937 5.836732 11.965260 39 1 0 3.166169 4.940311 8.551260 40 1 0 1.456522 5.940774 7.062114 41 1 0 1.970603 8.710544 2.476552 42 1 0 0.536258 10.961499 -0.886370 43 1 0 -1.537081 11.549959 0.426746 44 1 0 -0.973302 11.057943 4.870496 45 1 0 -0.280346 10.077080 6.175392 46 1 0 -0.495810 6.482830 3.648751 47 1 0 -2.271327 6.491203 3.599225 48 1 0 -1.345524 7.410958 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733503 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412410 3.864391 5.493187 2.824619 0.000000 6 N 5.910254 5.165143 6.057191 3.048398 1.349096 7 N 7.602413 5.281119 5.338794 4.407890 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031487 8.923523 10.065969 10 C 7.191935 5.809733 5.924085 3.986394 2.080445 11 C 6.560649 3.977837 5.030824 3.744490 1.345030 12 C 4.052731 3.006708 5.793417 2.422943 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744724 3.804171 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923545 4.247550 17 C 1.715163 6.299907 9.521808 4.943126 5.870289 18 C 2.541923 6.308948 8.757194 4.029344 5.287234 19 C 8.184715 11.505388 12.141613 7.890481 9.068963 20 C 3.980243 7.582666 9.428238 4.687315 5.980277 21 C 4.700863 8.666016 10.766701 6.000060 6.952074 22 C 6.075454 9.886859 11.544481 6.878645 7.853964 23 C 6.760070 10.151440 11.118275 6.680705 7.907176 24 C 6.290420 9.249846 9.827570 5.533099 7.067661 25 C 4.973106 7.935840 8.912306 4.403719 6.056808 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351046 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620508 2.355493 4.945423 5.050489 30 C 6.924630 2.347068 3.613778 4.796094 4.634355 31 C 5.592079 1.355991 4.072803 3.683832 3.627740 32 H 7.984311 6.884015 6.540487 4.705182 3.122399 33 H 6.735179 3.359735 4.835480 4.234699 2.133798 34 H 4.082472 4.770200 5.746513 0.978423 3.226004 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211836 10.601493 6.004568 6.788777 37 H 4.427233 8.675053 11.297772 6.503498 7.195594 38 H 6.777360 10.748085 12.584935 7.897604 8.693794 39 H 7.115853 9.693487 9.665393 5.728355 7.407725 40 H 4.910985 7.321469 7.920181 3.569742 5.583961 41 H 6.562220 4.515097 2.593322 2.247236 3.692666 42 H 8.885881 4.508840 2.598926 5.990174 6.013272 43 H 7.365882 2.559652 4.513849 5.766150 5.371838 44 H 4.112569 2.312553 6.123376 3.364487 2.072793 45 H 3.470335 3.842728 6.736312 2.720304 2.045498 46 H 4.222266 4.647414 5.539234 2.601402 5.140878 47 H 3.518843 4.380667 6.627279 3.931908 5.938105 48 H 4.645735 3.477142 4.927391 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380607 0.000000 9 N 9.068409 11.139879 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203606 1.321642 5.615923 11.226375 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269801 4.340615 2.936963 9.934406 4.233513 14 C 4.597417 5.838522 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157242 10.328864 6.705205 16 C 4.703384 6.393436 1.304071 8.880262 5.960966 17 C 5.984668 7.994711 2.304952 7.760335 7.305163 18 C 5.194356 7.310560 1.376132 6.856445 6.497375 19 C 8.138203 10.270225 6.471681 1.163244 8.984145 20 C 5.559808 7.790013 2.454844 5.389723 6.779430 21 C 6.445872 8.704060 3.724361 4.831496 7.628917 22 C 7.158503 9.412137 4.867715 3.508887 8.229650 23 C 7.090993 9.290986 5.075289 2.592341 8.059495 24 C 6.293153 8.437401 4.238790 3.509740 7.255672 25 C 5.477155 7.648063 2.858159 4.832670 6.575342 26 C 3.964579 4.233877 4.395560 11.256470 4.548121 27 C 4.295324 4.257516 5.159176 11.407779 4.599854 28 C 5.361563 4.785053 6.514160 12.717350 5.413769 29 C 6.062364 5.263817 7.187358 13.814382 6.108310 30 C 5.833135 5.240329 6.663798 13.698327 6.068677 31 C 4.854138 4.745710 5.331746 12.485014 5.339368 32 H 2.100448 2.150474 6.321508 9.521523 1.081604 33 H 3.231117 2.150031 6.100524 12.171417 3.146382 34 H 3.231082 4.974768 1.877823 8.086144 4.341704 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847947 8.886476 3.348828 7.721685 8.157811 37 H 6.807879 9.029014 4.065802 5.637417 8.021743 38 H 7.978719 10.218758 5.828274 3.489238 9.021065 39 H 6.566773 8.585621 4.881136 3.491242 7.400362 40 H 5.096738 7.144589 2.510970 5.648939 6.162163 41 H 4.079309 4.321759 4.904913 10.593071 4.390198 42 H 7.000118 5.970289 8.263761 14.812605 6.916896 43 H 6.638023 5.933151 7.425974 14.616237 6.853798 44 H 3.261437 3.969498 4.054149 10.892013 4.124919 45 H 2.523507 4.200100 2.743278 9.134700 3.759601 46 H 5.587950 6.846487 2.960306 9.582363 6.570374 47 H 6.615420 7.835778 3.473628 10.542387 7.682449 48 H 6.030449 6.810521 4.158381 11.272826 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160552 4.732100 4.781802 3.914735 4.692342 18 C 6.613920 4.330550 4.227247 3.662227 4.346128 19 C 10.268398 8.882165 8.852261 8.889931 9.229543 20 C 7.312347 5.297711 5.226335 4.916486 5.464770 21 C 8.287064 6.321760 6.462861 6.129968 6.764719 22 C 9.156625 7.397724 7.523689 7.324265 7.872982 23 C 9.157506 7.596261 7.556287 7.515288 7.904201 24 C 8.284984 6.770660 6.533837 6.570069 6.832345 25 C 7.320073 5.580450 5.285005 5.210185 5.524693 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688572 28 C 4.182574 4.690994 3.804189 4.784424 4.698680 29 C 4.496914 5.048153 4.346782 5.135738 5.139444 30 C 4.208231 4.366491 3.844374 4.425791 4.667766 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593404 7.550276 33 H 1.080671 2.848672 3.522509 4.802874 5.820034 34 H 4.350574 2.660071 1.921381 2.476194 3.053747 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079443 5.685580 5.840667 4.953336 5.698099 37 H 8.528203 6.466913 6.754100 6.299296 7.053282 38 H 9.988634 8.252614 8.483744 8.258396 8.858912 39 H 8.540193 7.240225 6.881401 7.045743 7.166032 40 H 6.785552 5.114580 4.578961 4.582309 4.737114 41 H 3.852732 3.801176 2.722401 3.875240 3.838501 42 H 5.321140 6.093245 5.431090 6.189598 6.110983 43 H 4.874659 5.049287 4.694473 5.099544 5.381284 44 H 2.731124 1.090579 2.193336 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769086 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204961 6.706512 27 C 4.869222 7.215420 6.517948 10.423896 7.311292 28 C 6.129577 8.516499 7.877231 11.756439 8.695975 29 C 6.577051 8.976825 8.524915 12.813361 9.496712 30 C 5.864424 8.200838 7.933888 12.644178 9.045524 31 C 4.513502 6.829044 6.574370 11.408199 7.713342 32 H 6.750062 7.912170 7.014552 8.774503 7.084398 33 H 5.677943 7.566261 7.154217 11.183170 8.003300 34 H 2.417685 4.136963 3.113550 7.022923 3.710319 35 H 2.120965 4.271891 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747042 2.727876 4.584583 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673416 3.409659 40 H 3.766228 4.026578 2.681055 4.593855 2.152746 41 H 4.889912 7.112158 6.239022 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763863 8.638425 13.543821 9.826003 44 H 3.362191 5.082793 4.954847 9.800178 6.064188 45 H 2.556703 3.870133 3.483909 8.044566 4.413732 46 H 2.756316 4.798901 4.170232 8.520041 5.051937 47 H 2.703365 4.533285 4.421761 9.433930 5.597709 48 H 3.435156 5.727179 5.397663 10.191035 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969125 9.001197 8.951521 7.851817 6.651570 27 C 8.629576 9.523756 9.272714 8.061654 6.992806 28 C 10.015881 10.908191 10.631945 9.400234 8.358342 29 C 10.781464 11.774888 11.625482 10.447696 9.322474 30 C 10.267532 11.364181 11.378695 10.293609 9.075454 31 C 8.911663 10.034846 10.111945 9.078066 7.825089 32 H 7.842147 8.271937 7.995012 7.246015 6.760626 33 H 9.008445 9.964264 10.021276 9.128910 8.081793 34 H 5.033253 5.923273 5.770245 4.663024 3.473505 35 H 6.797714 8.063962 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177809 8.955687 8.572883 7.310723 6.345549 42 H 11.860107 12.841118 12.662305 11.464764 10.363033 43 H 11.002490 12.152006 12.249439 11.209529 9.957844 44 H 7.009831 8.164819 8.485270 7.726521 6.497998 45 H 5.332667 6.430651 6.739301 6.041347 4.860198 46 H 6.416357 7.395329 7.257583 6.091041 4.863681 47 H 6.811943 7.961176 8.093213 7.110822 5.799059 48 H 7.819025 8.911514 8.890393 7.765933 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515593 5.422688 6.202816 6.990153 7.062976 33 H 3.023754 3.494104 3.862148 3.852098 3.419344 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761177 4.047410 5.008486 5.061357 4.101103 36 H 7.271916 8.291042 9.587809 10.018605 9.198269 37 H 8.272814 9.075214 10.448447 11.099826 10.460958 38 H 9.976793 10.542745 11.928104 12.766005 12.310988 39 H 8.078129 8.101685 9.384565 10.524637 10.513311 40 H 5.842196 6.070956 7.414479 8.425339 8.267210 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736703 3.973917 4.903728 4.955803 4.027120 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685966 4.787277 5.492700 5.259216 47 H 4.009713 4.749345 5.680522 6.003730 5.435137 48 H 2.665282 3.207412 3.967534 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375212 0.000000 33 H 2.970138 4.162347 0.000000 34 H 4.428718 4.969354 4.922948 0.000000 35 H 2.821326 7.100269 4.720831 3.481762 0.000000 36 H 7.828065 8.716040 8.491588 5.176622 5.218849 37 H 9.081381 8.303349 9.184862 5.562232 6.814861 38 H 10.966954 9.020299 10.801445 6.945577 8.936776 39 H 9.376431 7.299146 9.407930 4.962587 8.061072 40 H 7.075014 6.415134 7.504604 2.705070 5.604128 41 H 3.371173 5.063759 4.074932 3.175281 4.530898 42 H 3.392059 7.749068 4.614316 6.934011 6.070670 43 H 2.137671 7.868338 3.948385 6.553170 4.571866 44 H 2.794452 5.162732 2.689579 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053845 46 H 4.260979 7.304634 6.152231 2.619819 3.063715 47 H 4.434543 8.526435 6.747288 3.867972 2.518158 48 H 3.081186 7.766449 5.620256 3.720714 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324951 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734809 9.995702 7.248869 5.381754 42 H 11.086742 12.184360 13.836682 11.499565 9.446320 43 H 9.712740 11.112606 13.068036 11.481103 9.189816 44 H 5.968989 7.012509 8.966035 8.252798 6.073933 45 H 4.769154 5.426123 7.242939 6.626433 4.572966 46 H 5.815108 6.862374 8.426553 6.310630 3.969442 47 H 5.433244 7.012692 8.901427 7.516267 5.117756 48 H 6.732371 8.112311 9.908609 8.019869 5.635956 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952275 4.506310 0.000000 45 H 4.540441 7.163625 6.065944 1.773425 0.000000 46 H 3.524195 6.456854 6.094371 4.759446 4.398747 47 H 4.917299 6.927239 6.016207 4.914887 4.843465 48 H 3.562547 5.190043 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596042029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052067712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000029 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1647 1455. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2792 2673. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000289 -0.000003070 -0.000001942 2 9 -0.000000508 -0.000001501 -0.000000870 3 9 0.000002200 0.000002852 0.000001384 4 8 0.000000675 0.000000800 0.000000441 5 7 -0.000002050 0.000000775 0.000000997 6 7 -0.000002292 0.000001371 0.000001438 7 7 -0.000002889 0.000002230 0.000002094 8 7 0.000000454 -0.000000964 -0.000000698 9 7 0.000000095 0.000001705 0.000001180 10 6 -0.000002734 0.000002341 0.000002141 11 6 -0.000002432 0.000001137 0.000001172 12 6 -0.000001371 -0.000000194 0.000000110 13 6 0.000000038 -0.000000189 -0.000000084 14 6 0.000000847 -0.000001169 -0.000001055 15 6 0.000002295 -0.000001129 -0.000001279 16 6 0.000000340 -0.000001711 -0.000001128 17 6 -0.000000288 -0.000002700 -0.000001665 18 6 -0.000000019 -0.000001512 -0.000000897 19 6 -0.000000092 0.000001298 0.000000676 20 6 -0.000000042 -0.000000759 -0.000000640 21 6 -0.000000739 -0.000001285 -0.000000604 22 6 -0.000000806 -0.000000578 -0.000000200 23 6 0.000000124 0.000000460 0.000000336 24 6 0.000000759 0.000000980 0.000000515 25 6 0.000000727 0.000000355 0.000000044 26 6 0.000000608 0.000000247 0.000000018 27 6 0.000001181 0.000001384 0.000000684 28 6 0.000001542 0.000001800 0.000000740 29 6 0.000001209 0.000001043 0.000000446 30 6 0.000000475 -0.000000046 -0.000000105 31 6 0.000000242 -0.000000425 -0.000000400 32 1 -0.000003033 0.000003048 0.000002700 33 1 -0.000002260 0.000000799 0.000001045 34 1 0.000000564 0.000000495 0.000000097 35 1 0.000000400 -0.000001970 -0.000001358 36 1 -0.000000790 -0.000003291 -0.000002000 37 1 -0.000001378 -0.000002122 -0.000001049 38 1 -0.000001336 -0.000000945 -0.000000322 39 1 0.000001349 0.000001858 0.000000892 40 1 0.000001341 0.000000656 0.000000153 41 1 0.000001510 0.000001974 0.000000958 42 1 0.000001460 0.000001388 0.000000573 43 1 0.000000216 -0.000000641 -0.000000459 44 1 -0.000001840 -0.000001037 -0.000000182 45 1 -0.000001726 -0.000000684 -0.000000076 46 1 0.000002792 -0.000000364 -0.000000844 47 1 0.000002804 -0.000001859 -0.000001835 48 1 0.000002668 -0.000000851 -0.000001144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001388 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 0.000000033 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= 3.73D-11 DEPred=-1.37D-11 R=-2.73D+00 Trust test=-2.73D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.29637014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 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0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-8.278957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981726 6.703365 2 9 0 -2.019125 10.795483 2.824707 3 9 0 2.458106 9.483320 0.049522 4 8 0 1.048858 8.394396 4.501523 5 7 0 1.084610 11.154929 5.098720 6 7 0 2.103597 10.869120 5.935404 7 7 0 2.711652 12.476439 4.463106 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270360 11.915544 10 6 0 3.051751 11.688493 5.515757 11 6 0 1.465382 12.105471 4.226603 12 6 0 -0.144990 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375314 7.097886 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295842 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742023 11.213144 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089560 6.420079 10.051924 22 6 0 0.857724 5.856842 10.892158 23 6 0 2.035655 5.320763 10.350529 24 6 0 2.253397 5.355781 8.965938 25 6 0 1.296616 5.918291 8.134726 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200297 9.326766 2.029628 28 6 0 1.345771 9.805286 0.735363 29 6 0 0.387842 10.604195 0.126931 30 6 0 -0.755479 10.928777 0.851345 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022043 11.722460 5.992462 33 1 0 0.810997 12.491640 3.458162 34 1 0 0.855568 7.946883 5.349865 35 1 0 -2.243422 8.954075 4.123289 36 1 0 -2.739602 7.103065 8.977559 37 1 0 -0.985859 6.854411 10.483508 38 1 0 0.697908 5.836675 11.965257 39 1 0 3.166197 4.940369 8.551267 40 1 0 1.456550 5.940830 7.062122 41 1 0 1.970597 8.710536 2.476548 42 1 0 0.536250 10.961488 -0.886376 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973297 11.057950 4.870498 45 1 0 -0.280340 10.077085 6.175392 46 1 0 -0.495813 6.482835 3.648751 47 1 0 -2.271330 6.491209 3.599232 48 1 0 -1.345531 7.410963 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412416 3.864390 5.493193 2.824617 0.000000 6 N 5.910258 5.165143 6.057204 3.048400 1.349096 7 N 7.602418 5.281119 5.338799 4.407883 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619929 13.031491 8.923526 10.065971 10 C 7.191940 5.809733 5.924097 3.986392 2.080445 11 C 6.560656 3.977836 5.030823 3.744482 1.345030 12 C 4.052736 3.006708 5.793420 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744721 3.804172 5.649428 2.945058 5.024435 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299911 9.521807 4.943128 5.870297 18 C 2.541923 6.308951 8.757194 4.029347 5.287239 19 C 8.184716 11.505391 12.141616 7.890484 9.068965 20 C 3.980243 7.582669 9.428238 4.687318 5.980282 21 C 4.700862 8.666029 10.766713 6.000073 6.952101 22 C 6.075454 9.886870 11.544493 6.878657 7.853988 23 C 6.760071 10.151443 11.118277 6.680708 7.907179 24 C 6.290422 9.249839 9.827561 5.533091 7.067641 25 C 4.973109 7.935833 8.912295 4.403708 6.056786 26 C 5.254106 2.376366 3.627589 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574782 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924631 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984314 6.884016 6.540503 4.705182 3.122399 33 H 6.735187 3.359733 4.835471 4.234689 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226002 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788784 37 H 4.427232 8.675075 11.297793 6.503520 7.195640 38 H 6.777358 10.748102 12.584953 7.897621 8.693830 39 H 7.115856 9.693473 9.665375 5.728338 7.407688 40 H 4.910990 7.321452 7.920158 3.569715 5.583916 41 H 6.562219 4.515097 2.593322 2.247236 3.692670 42 H 8.885880 4.508840 2.598926 5.990174 6.013277 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112574 2.312554 6.123381 3.364487 2.072794 45 H 3.470342 3.842728 6.736314 2.720303 2.045497 46 H 4.222264 4.647414 5.539224 2.601402 5.140876 47 H 3.518836 4.380670 6.627272 3.931908 5.938105 48 H 4.645732 3.477142 4.927385 3.335228 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380605 0.000000 9 N 9.068411 11.139878 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203607 1.321642 5.615922 11.226375 2.086229 12 C 2.429331 3.594722 3.342535 9.958029 3.465684 13 C 3.269804 4.340612 2.936964 9.934408 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831417 3.157243 10.328866 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960967 17 C 5.984673 7.994718 2.304952 7.760336 7.305168 18 C 5.194360 7.310563 1.376132 6.856446 6.497378 19 C 8.138205 10.270224 6.471682 1.163244 8.984145 20 C 5.559812 7.790015 2.454844 5.389724 6.779432 21 C 6.445901 8.704089 3.724365 4.831495 7.628947 22 C 7.158529 9.412163 4.867718 3.508887 8.229678 23 C 7.090995 9.290986 5.075290 2.592341 8.059495 24 C 6.293130 8.437373 4.238788 3.509740 7.255643 25 C 5.477129 7.648034 2.858156 4.832671 6.575312 26 C 3.964584 4.233875 4.395561 11.256473 4.548125 27 C 4.295333 4.257517 5.159175 11.407783 4.599862 28 C 5.361574 4.785056 6.514159 12.717353 5.413779 29 C 6.062373 5.263821 7.187358 13.814385 6.108319 30 C 5.833141 5.240331 6.663799 13.698330 6.068682 31 C 4.854142 4.745710 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321508 9.521522 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231083 4.974762 1.877824 8.086147 4.341702 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847953 8.886484 3.348829 7.721688 8.157818 37 H 6.807928 9.029066 4.065809 5.637416 8.021795 38 H 7.978759 10.218801 5.828278 3.489238 9.021109 39 H 6.566730 8.585571 4.881133 3.491243 7.400311 40 H 5.096686 7.144533 2.510964 5.648938 6.162106 41 H 4.079320 4.321759 4.904912 10.593074 4.390206 42 H 7.000128 5.970294 8.263760 14.812609 6.916906 43 H 6.638027 5.933154 7.425975 14.616240 6.853803 44 H 3.261435 3.969500 4.054150 10.892015 4.124919 45 H 2.523504 4.200100 2.743278 9.134701 3.759599 46 H 5.587952 6.846480 2.960308 9.582367 6.570372 47 H 6.615421 7.835775 3.473627 10.542386 7.682449 48 H 6.030454 6.810519 4.158383 11.272830 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501838 2.481118 17 C 7.160560 4.732107 4.781805 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268398 8.882168 8.852264 8.889933 9.229545 20 C 7.312350 5.297715 5.226337 4.916487 5.464770 21 C 8.287092 6.321782 6.462874 6.129972 6.764716 22 C 9.156650 7.397743 7.523701 7.324269 7.872980 23 C 9.157508 7.596264 7.556290 7.515289 7.904203 24 C 8.284961 6.770646 6.533829 6.570067 6.832350 25 C 7.320048 5.580434 5.284995 5.210182 5.524699 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631827 3.688567 28 C 4.182573 4.690997 3.804189 4.784422 4.698674 29 C 4.496914 5.048156 4.346782 5.135736 5.139439 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820027 34 H 4.350568 2.660071 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079452 5.685587 5.840669 4.953335 5.698096 37 H 8.528252 6.466951 6.754123 6.299304 7.053278 38 H 9.988673 8.252642 8.483761 8.258401 8.858908 39 H 8.540151 7.240199 6.881385 7.045739 7.166039 40 H 6.785503 5.114546 4.578938 4.582304 4.737125 41 H 3.852728 3.801178 2.722401 3.875237 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874659 5.049288 4.694473 5.099544 5.381282 44 H 2.731128 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574372 11.408202 7.713345 32 H 6.750062 7.912175 7.014555 8.774502 7.084400 33 H 5.677943 7.566269 7.154222 11.183170 8.003303 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593855 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569448 43 H 6.509403 8.763865 8.638427 13.543823 9.826005 44 H 3.362193 5.082798 4.954851 9.800179 6.064191 45 H 2.556705 3.870140 3.483914 8.044568 4.413736 46 H 2.756317 4.798899 4.170232 8.520045 5.051938 47 H 2.703363 4.533278 4.421757 9.433929 5.597706 48 H 3.435156 5.727176 5.397663 10.191039 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969138 9.001208 8.951524 7.851809 6.651561 27 C 8.629588 9.523768 9.272717 8.061646 6.992796 28 C 10.015893 10.908203 10.631947 9.400225 8.358332 29 C 10.781477 11.774900 11.625485 10.447688 9.322464 30 C 10.267545 11.364193 11.378697 10.293602 9.075445 31 C 8.911676 10.034858 10.111948 9.078059 7.825081 32 H 7.842178 8.271965 7.995012 7.245983 6.760594 33 H 9.008472 9.964288 10.021277 9.128889 8.081770 34 H 5.033266 5.923284 5.770248 4.663016 3.473494 35 H 6.797719 8.063966 8.383912 7.524649 6.151380 36 H 2.939975 4.261398 5.278705 5.289913 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177821 8.955699 8.572886 7.310714 6.345538 42 H 11.860120 12.841130 12.662307 11.464756 10.363024 43 H 11.002502 12.152018 12.249441 11.209522 9.957836 44 H 7.009851 8.164836 8.485272 7.726507 6.497983 45 H 5.332691 6.430670 6.739303 6.041331 4.860180 46 H 6.416354 7.395327 7.257587 6.091049 4.863690 47 H 6.811932 7.961167 8.093212 7.110829 5.799067 48 H 7.819024 8.911514 8.890396 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515597 5.422698 6.202829 6.990164 7.062983 33 H 3.023746 3.494094 3.862139 3.852092 3.419340 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271918 8.291043 9.587809 10.018605 9.198270 37 H 8.272837 9.075236 10.448469 11.099848 10.460980 38 H 9.976811 10.542762 11.928123 12.766023 12.311006 39 H 8.078113 8.101668 9.384547 10.524620 10.513295 40 H 5.842174 6.070933 7.414457 8.425318 8.267191 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027124 45 H 3.453105 4.465716 5.684367 6.108044 5.412635 46 H 3.330246 3.685959 4.787269 5.492692 5.259212 47 H 4.009712 4.749340 5.680517 6.003726 5.435135 48 H 2.665281 3.207408 3.967528 4.284912 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375217 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969353 4.922940 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716046 8.491599 5.176625 5.218848 37 H 9.081403 8.303402 9.184909 5.562252 6.814870 38 H 10.966972 9.020345 10.801482 6.945592 8.936782 39 H 9.376416 7.299090 9.407890 4.962571 8.061067 40 H 7.074995 6.415074 7.504558 2.705043 5.604122 41 H 3.371173 5.063770 4.074922 3.175280 4.530896 42 H 3.392059 7.749080 4.614310 6.934010 6.070669 43 H 2.137670 7.868344 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689585 3.640505 2.568623 45 H 4.095214 4.609905 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152220 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867971 2.518159 48 H 3.081185 7.766453 5.620247 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324936 0.000000 38 H 4.727214 2.463014 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756825 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734829 9.995719 7.248850 5.381729 42 H 11.086742 12.184382 13.836701 11.499548 9.446300 43 H 9.712741 11.112628 13.068054 11.481088 9.189798 44 H 5.968995 7.012545 8.966060 8.252774 6.073902 45 H 4.769162 5.426164 7.242968 6.626406 4.572930 46 H 5.815107 6.862369 8.426550 6.310641 3.969457 47 H 5.433236 7.012675 8.901413 7.516280 5.117775 48 H 6.732367 8.112309 9.908608 8.019876 5.635965 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506313 0.000000 45 H 4.540443 7.163627 6.065946 1.773424 0.000000 46 H 3.524186 6.456846 6.094367 4.759446 4.398747 47 H 4.917293 6.927234 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593782567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049808343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3481 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000121 -0.000003128 -0.000001983 2 9 -0.000000454 -0.000001529 -0.000000880 3 9 0.000002193 0.000002866 0.000001372 4 8 0.000000659 0.000000793 0.000000329 5 7 -0.000002177 0.000000713 0.000000790 6 7 -0.000002161 0.000001416 0.000001577 7 7 -0.000002891 0.000002143 0.000002126 8 7 0.000000466 -0.000000902 -0.000000792 9 7 0.000000047 0.000001760 0.000001133 10 6 -0.000002741 0.000002392 0.000002012 11 6 -0.000002206 0.000001354 0.000001387 12 6 -0.000001525 -0.000000515 0.000000055 13 6 0.000000192 -0.000000092 -0.000000120 14 6 0.000000750 -0.000001340 -0.000000931 15 6 0.000002380 -0.000001053 -0.000001194 16 6 0.000000288 -0.000001582 -0.000001228 17 6 -0.000000483 -0.000002643 -0.000001685 18 6 -0.000000074 -0.000001501 -0.000000874 19 6 -0.000000061 0.000001237 0.000000689 20 6 0.000000012 -0.000000824 -0.000000468 21 6 -0.000000747 -0.000001234 -0.000000597 22 6 -0.000000602 -0.000000641 -0.000000268 23 6 -0.000000025 0.000000547 0.000000378 24 6 0.000000755 0.000000953 0.000000558 25 6 0.000000807 0.000000255 0.000000046 26 6 0.000000505 0.000000294 0.000000100 27 6 0.000001296 0.000001406 0.000000578 28 6 0.000001523 0.000001772 0.000000850 29 6 0.000001205 0.000001069 0.000000425 30 6 0.000000556 -0.000000058 -0.000000200 31 6 0.000000129 -0.000000394 -0.000000270 32 1 -0.000003070 0.000003060 0.000002661 33 1 -0.000002309 0.000000775 0.000001038 34 1 0.000000554 0.000000441 0.000000249 35 1 0.000000368 -0.000001947 -0.000001359 36 1 -0.000000712 -0.000003326 -0.000001987 37 1 -0.000001383 -0.000002064 -0.000001067 38 1 -0.000001331 -0.000000911 -0.000000337 39 1 0.000001318 0.000001832 0.000000892 40 1 0.000001303 0.000000653 0.000000094 41 1 0.000001504 0.000001975 0.000000950 42 1 0.000001448 0.000001389 0.000000592 43 1 0.000000213 -0.000000645 -0.000000467 44 1 -0.000001856 -0.000000980 -0.000000291 45 1 -0.000001733 -0.000000662 -0.000000007 46 1 0.000002751 -0.000000371 -0.000000864 47 1 0.000002778 -0.000001892 -0.000001854 48 1 0.000002667 -0.000000857 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000039 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= -3.00D-11 DEPred=-8.28D-12 R= 3.63D+00 Trust test= 3.63D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.67804225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 -0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 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0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-8.722702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703364 2 9 0 -2.019128 10.795475 2.824705 3 9 0 2.458118 9.483336 0.049531 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084603 11.154929 5.098722 6 7 0 2.103594 10.869119 5.935401 7 7 0 2.711637 12.476451 4.463112 8 7 0 -0.528919 7.361612 6.475420 9 7 0 3.815433 4.270357 11.915541 10 6 0 3.051743 11.688499 5.515756 11 6 0 1.465369 12.105479 4.226611 12 6 0 -0.144994 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387788 8.320198 4.370312 15 6 0 -1.375309 7.097880 3.445198 16 6 0 -1.519083 7.872599 5.797875 17 6 0 -2.201534 7.295845 8.059983 18 6 0 -0.887850 7.036260 7.763463 19 6 0 3.017119 4.742020 11.213141 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089543 6.420111 10.051926 22 6 0 0.857741 5.856873 10.892159 23 6 0 2.035654 5.320760 10.350527 24 6 0 2.253380 5.355745 8.965932 25 6 0 1.296600 5.918257 8.134720 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200302 9.326772 2.029632 28 6 0 1.345779 9.805295 0.735369 29 6 0 0.387849 10.604202 0.126935 30 6 0 -0.755475 10.928778 0.851346 31 6 0 -0.898596 10.448952 2.144232 32 1 0 4.022036 11.722467 5.992458 33 1 0 0.810979 12.491651 3.458174 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243422 8.954067 4.123284 36 1 0 -2.739598 7.103069 8.977561 37 1 0 -0.985828 6.854470 10.483511 38 1 0 0.697938 5.836732 11.965260 39 1 0 3.166167 4.940308 8.551259 40 1 0 1.456521 5.940772 7.062114 41 1 0 1.970603 8.710544 2.476553 42 1 0 0.536259 10.961498 -0.886370 43 1 0 -1.537080 11.549958 0.426746 44 1 0 -0.973303 11.057943 4.870497 45 1 0 -0.280345 10.077080 6.175393 46 1 0 -0.495808 6.482830 3.648752 47 1 0 -2.271325 6.491202 3.599226 48 1 0 -1.345522 7.410957 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890313 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241398 4.795003 0.000000 5 N 5.412409 3.864390 5.493186 2.824620 0.000000 6 N 5.910254 5.165142 6.057190 3.048399 1.349096 7 N 7.602411 5.281117 5.338793 4.407891 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346034 9 N 9.345298 12.619927 13.031487 8.923523 10.065972 10 C 7.191935 5.809731 5.924083 3.986395 2.080445 11 C 6.560647 3.977835 5.030824 3.744491 1.345030 12 C 4.052729 3.006708 5.793417 2.422943 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744725 3.804172 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299906 9.521808 4.943125 5.870289 18 C 2.541923 6.308948 8.757194 4.029344 5.287235 19 C 8.184715 11.505388 12.141613 7.890481 9.068966 20 C 3.980243 7.582666 9.428238 4.687315 5.980279 21 C 4.700863 8.666016 10.766700 6.000059 6.952075 22 C 6.075455 9.886859 11.544481 6.878645 7.853966 23 C 6.760070 10.151441 11.118275 6.680705 7.907179 24 C 6.290420 9.249846 9.827570 5.533100 7.067665 25 C 4.973106 7.935841 8.912306 4.403719 6.056811 26 C 5.254104 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574776 29 C 7.847050 3.620509 2.355493 4.945423 5.050488 30 C 6.924629 2.347068 3.613778 4.796094 4.634354 31 C 5.592079 1.355991 4.072803 3.683832 3.627739 32 H 7.984311 6.884013 6.540485 4.705183 3.122399 33 H 6.735177 3.359732 4.835481 4.234700 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226005 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211836 10.601493 6.004567 6.788776 37 H 4.427233 8.675053 11.297772 6.503498 7.195595 38 H 6.777360 10.748085 12.584934 7.897603 8.693796 39 H 7.115853 9.693487 9.665393 5.728356 7.407729 40 H 4.910985 7.321469 7.920182 3.569743 5.583965 41 H 6.562220 4.515097 2.593322 2.247236 3.692666 42 H 8.885880 4.508840 2.598926 5.990174 6.013270 43 H 7.365881 2.559652 4.513849 5.766150 5.371837 44 H 4.112566 2.312553 6.123377 3.364487 2.072793 45 H 3.470334 3.842729 6.736312 2.720304 2.045498 46 H 4.222267 4.647414 5.539234 2.601402 5.140878 47 H 3.518844 4.380667 6.627279 3.931908 5.938105 48 H 4.645736 3.477142 4.927391 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418637 6.380609 0.000000 9 N 9.068414 11.139885 7.617360 0.000000 10 C 1.321541 1.358160 5.697723 9.826968 0.000000 11 C 2.203607 1.321642 5.615924 11.226379 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269802 4.340615 2.936963 9.934406 4.233513 14 C 4.597417 5.838522 2.467392 10.020239 5.689194 15 C 5.703167 6.831420 3.157242 10.328862 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960968 17 C 5.984669 7.994711 2.304952 7.760335 7.305164 18 C 5.194359 7.310561 1.376132 6.856445 6.497377 19 C 8.138207 10.270231 6.471681 1.163244 8.984151 20 C 5.559811 7.790016 2.454844 5.389723 6.779434 21 C 6.445875 8.704063 3.724361 4.831495 7.628921 22 C 7.158506 9.412141 4.867715 3.508887 8.229655 23 C 7.090997 9.290991 5.075289 2.592341 8.059500 24 C 6.293158 8.437407 4.238790 3.509739 7.255678 25 C 5.477160 7.648068 2.858159 4.832670 6.575347 26 C 3.964578 4.233875 4.395560 11.256470 4.548120 27 C 4.295323 4.257515 5.159176 11.407779 4.599853 28 C 5.361561 4.785051 6.514160 12.717350 5.413767 29 C 6.062362 5.263814 7.187358 13.814382 6.108307 30 C 5.833133 5.240326 6.663798 13.698327 6.068674 31 C 4.854137 4.745707 5.331746 12.485014 5.339366 32 H 2.100447 2.150474 6.321512 9.521531 1.081604 33 H 3.231117 2.150031 6.100525 12.171421 3.146382 34 H 3.231084 4.974770 1.877823 8.086144 4.341707 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847947 8.886476 3.348828 7.721685 8.157812 37 H 6.807881 9.029016 4.065803 5.637417 8.021746 38 H 7.978722 10.218762 5.828274 3.489238 9.021069 39 H 6.566779 8.585628 4.881136 3.491242 7.400369 40 H 5.096743 7.144594 2.510970 5.648938 6.162169 41 H 4.079309 4.321760 4.904913 10.593070 4.390198 42 H 7.000116 5.970286 8.263761 14.812605 6.916893 43 H 6.638021 5.933147 7.425974 14.616237 6.853795 44 H 3.261437 3.969498 4.054148 10.892014 4.124919 45 H 2.523507 4.200100 2.743278 9.134700 3.759601 46 H 5.587950 6.846487 2.960306 9.582361 6.570374 47 H 6.615420 7.835778 3.473627 10.542385 7.682450 48 H 6.030449 6.810521 4.158381 11.272824 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505849 1.501838 2.481118 17 C 7.160552 4.732099 4.781801 3.914735 4.692342 18 C 6.613921 4.330550 4.227247 3.662227 4.346128 19 C 10.268402 8.882166 8.852261 8.889931 9.229541 20 C 7.312349 5.297711 5.226335 4.916486 5.464770 21 C 8.287066 6.321760 6.462861 6.129968 6.764718 22 C 9.156628 7.397724 7.523689 7.324265 7.872981 23 C 9.157510 7.596262 7.556287 7.515287 7.904200 24 C 8.284989 6.770661 6.533838 6.570069 6.832343 25 C 7.320077 5.580451 5.285006 5.210185 5.524692 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688572 28 C 4.182574 4.690994 3.804189 4.784424 4.698680 29 C 4.496912 5.048153 4.346782 5.135738 5.139445 30 C 4.208228 4.366491 3.844374 4.425791 4.667766 31 C 3.559313 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522509 4.802873 5.820033 34 H 4.350575 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079442 5.685579 5.840666 4.953336 5.698100 37 H 8.528204 6.466913 6.754100 6.299296 7.053282 38 H 9.988636 8.252614 8.483744 8.258395 8.858911 39 H 8.540198 7.240226 6.881402 7.045742 7.166030 40 H 6.785556 5.114581 4.578961 4.582309 4.737113 41 H 3.852733 3.801176 2.722401 3.875240 3.838501 42 H 5.321138 6.093245 5.431090 6.189598 6.110984 43 H 4.874656 5.049287 4.694473 5.099544 5.381285 44 H 2.731124 1.090579 2.193336 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403091 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717579 1.402858 26 C 3.850555 6.217557 5.716515 10.204961 6.706512 27 C 4.869222 7.215420 6.517948 10.423896 7.311292 28 C 6.129577 8.516499 7.877231 11.756439 8.695975 29 C 6.577051 8.976825 8.524915 12.813360 9.496712 30 C 5.864424 8.200837 7.933888 12.644178 9.045524 31 C 4.513502 6.829044 6.574370 11.408199 7.713342 32 H 6.750063 7.912172 7.014555 8.774511 7.084403 33 H 5.677942 7.566259 7.154218 11.183173 8.003301 34 H 2.417685 4.136963 3.113550 7.022922 3.710319 35 H 2.120965 4.271891 4.332028 9.781651 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747042 2.727876 4.584582 2.163027 38 H 6.862695 5.078104 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631273 2.673415 3.409659 40 H 3.766228 4.026578 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239022 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828765 10.569446 43 H 6.509402 8.763862 8.638425 13.543821 9.826003 44 H 3.362190 5.082790 4.954846 9.800178 6.064188 45 H 2.556703 3.870132 3.483909 8.044567 4.413732 46 H 2.756316 4.798901 4.170232 8.520039 5.051936 47 H 2.703365 4.533285 4.421761 9.433928 5.597709 48 H 3.435156 5.727179 5.397663 10.191034 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969125 9.001197 8.951522 7.851818 6.651571 27 C 8.629576 9.523756 9.272714 8.061655 6.992807 28 C 10.015881 10.908190 10.631945 9.400234 8.358342 29 C 10.781464 11.774888 11.625482 10.447697 9.322474 30 C 10.267532 11.364181 11.378695 10.293610 9.075454 31 C 8.911663 10.034846 10.111946 9.078067 7.825090 32 H 7.842152 8.271942 7.995019 7.246022 6.760632 33 H 9.008446 9.964266 10.021279 9.128914 8.081796 34 H 5.033253 5.923273 5.770245 4.663024 3.473505 35 H 6.797714 8.063962 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177809 8.955687 8.572883 7.310723 6.345550 42 H 11.860107 12.841117 12.662305 11.464764 10.363034 43 H 11.002490 12.152006 12.249439 11.209530 9.957844 44 H 7.009831 8.164819 8.485271 7.726521 6.497998 45 H 5.332668 6.430651 6.739301 6.041347 4.860199 46 H 6.416356 7.395328 7.257582 6.091039 4.863680 47 H 6.811943 7.961175 8.093211 7.110820 5.799057 48 H 7.819024 8.911514 8.890392 7.765932 6.489638 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515591 5.422687 6.202813 6.990150 7.062973 33 H 3.023754 3.494104 3.862148 3.852097 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272814 9.075214 10.448447 11.099826 10.460958 38 H 9.976793 10.542744 11.928104 12.766004 12.310988 39 H 8.078129 8.101686 9.384565 10.524637 10.513311 40 H 5.842196 6.070957 7.414480 8.425339 8.267210 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903728 4.955804 4.027121 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685966 4.787277 5.492700 5.259217 47 H 4.009713 4.749345 5.680522 6.003730 5.435137 48 H 2.665282 3.207412 3.967534 4.284918 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375210 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969357 4.922949 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828065 8.716041 8.491587 5.176622 5.218849 37 H 9.081381 8.303352 9.184862 5.562232 6.814861 38 H 10.966954 9.020304 10.801447 6.945576 8.936776 39 H 9.376431 7.299155 9.407934 4.962587 8.061072 40 H 7.075014 6.415141 7.504607 2.705071 5.604127 41 H 3.371173 5.063759 4.074933 3.175280 4.530898 42 H 3.392059 7.749064 4.614315 6.934011 6.070670 43 H 2.137670 7.868334 3.948382 6.553170 4.571866 44 H 2.794453 5.162732 2.689579 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551382 3.053846 46 H 4.260979 7.304634 6.152231 2.619818 3.063715 47 H 4.434543 8.526435 6.747287 3.867971 2.518158 48 H 3.081187 7.766449 5.620255 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324951 0.000000 38 H 4.727221 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734808 9.995701 7.248869 5.381755 42 H 11.086742 12.184360 13.836682 11.499565 9.446320 43 H 9.712739 11.112606 13.068036 11.481103 9.189816 44 H 5.968987 7.012508 8.966034 8.252799 6.073933 45 H 4.769153 5.426123 7.242939 6.626434 4.572967 46 H 5.815109 6.862374 8.426552 6.310628 3.969440 47 H 5.433245 7.012692 8.901426 7.516265 5.117754 48 H 6.732371 8.112311 9.908608 8.019868 5.635955 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952276 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524194 6.456854 6.094371 4.759445 4.398747 47 H 4.917299 6.927239 6.016208 4.914886 4.843466 48 H 3.562547 5.190043 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595984682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052010341 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2403 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2589 2497. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000341 -0.000003060 -0.000001936 2 9 -0.000000495 -0.000001504 -0.000000882 3 9 0.000002219 0.000002848 0.000001367 4 8 0.000000652 0.000000802 0.000000442 5 7 -0.000001991 0.000000739 0.000001051 6 7 -0.000002375 0.000001432 0.000001323 7 7 -0.000002782 0.000002314 0.000002051 8 7 0.000000422 -0.000000966 -0.000000656 9 7 0.000000066 0.000001726 0.000001153 10 6 -0.000002754 0.000002263 0.000002221 11 6 -0.000002541 0.000001044 0.000001239 12 6 -0.000001336 -0.000000182 0.000000114 13 6 0.000000073 -0.000000142 -0.000000106 14 6 0.000000834 -0.000001180 -0.000001076 15 6 0.000002310 -0.000001119 -0.000001272 16 6 0.000000427 -0.000001746 -0.000001073 17 6 -0.000000307 -0.000002703 -0.000001646 18 6 0.000000025 -0.000001485 -0.000001023 19 6 0.000000010 0.000001232 0.000000766 20 6 -0.000000035 -0.000000773 -0.000000607 21 6 -0.000000777 -0.000001260 -0.000000640 22 6 -0.000000848 -0.000000558 -0.000000184 23 6 0.000000123 0.000000462 0.000000339 24 6 0.000000754 0.000000991 0.000000440 25 6 0.000000706 0.000000363 0.000000018 26 6 0.000000583 0.000000257 0.000000011 27 6 0.000001153 0.000001389 0.000000711 28 6 0.000001548 0.000001786 0.000000763 29 6 0.000001186 0.000001061 0.000000434 30 6 0.000000464 -0.000000051 -0.000000082 31 6 0.000000275 -0.000000449 -0.000000385 32 1 -0.000003013 0.000003063 0.000002694 33 1 -0.000002268 0.000000817 0.000001018 34 1 0.000000562 0.000000494 0.000000099 35 1 0.000000392 -0.000001969 -0.000001359 36 1 -0.000000787 -0.000003294 -0.000001994 37 1 -0.000001370 -0.000002126 -0.000001055 38 1 -0.000001339 -0.000000949 -0.000000297 39 1 0.000001364 0.000001853 0.000000891 40 1 0.000001335 0.000000660 0.000000174 41 1 0.000001511 0.000001976 0.000000952 42 1 0.000001462 0.000001390 0.000000566 43 1 0.000000219 -0.000000641 -0.000000464 44 1 -0.000001835 -0.000001042 -0.000000186 45 1 -0.000001727 -0.000000677 -0.000000093 46 1 0.000002783 -0.000000362 -0.000000846 47 1 0.000002795 -0.000001868 -0.000001836 48 1 0.000002667 -0.000000855 -0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001388 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 0.000000036 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= 1.14D-11 DEPred=-8.72D-12 R=-1.30D+00 Trust test=-1.30D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.49410211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -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 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.585558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981726 6.703365 2 9 0 -2.019125 10.795483 2.824707 3 9 0 2.458106 9.483320 0.049522 4 8 0 1.048858 8.394396 4.501523 5 7 0 1.084610 11.154929 5.098721 6 7 0 2.103596 10.869120 5.935405 7 7 0 2.711652 12.476439 4.463107 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270361 11.915543 10 6 0 3.051750 11.688493 5.515758 11 6 0 1.465383 12.105471 4.226603 12 6 0 -0.144990 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375314 7.097886 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295843 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742024 11.213144 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089560 6.420079 10.051924 22 6 0 0.857725 5.856843 10.892158 23 6 0 2.035655 5.320763 10.350529 24 6 0 2.253397 5.355780 8.965937 25 6 0 1.296616 5.918290 8.134725 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200297 9.326766 2.029628 28 6 0 1.345771 9.805286 0.735363 29 6 0 0.387842 10.604195 0.126931 30 6 0 -0.755479 10.928777 0.851345 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022042 11.722460 5.992464 33 1 0 0.810998 12.491640 3.458162 34 1 0 0.855568 7.946883 5.349864 35 1 0 -2.243422 8.954075 4.123288 36 1 0 -2.739602 7.103066 8.977560 37 1 0 -0.985858 6.854411 10.483508 38 1 0 0.697908 5.836676 11.965256 39 1 0 3.166197 4.940368 8.551267 40 1 0 1.456550 5.940829 7.062122 41 1 0 1.970597 8.710536 2.476548 42 1 0 0.536250 10.961488 -0.886376 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973298 11.057950 4.870498 45 1 0 -0.280341 10.077085 6.175392 46 1 0 -0.495813 6.482835 3.648751 47 1 0 -2.271330 6.491209 3.599232 48 1 0 -1.345531 7.410963 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412415 3.864390 5.493194 2.824617 0.000000 6 N 5.910257 5.165143 6.057205 3.048400 1.349096 7 N 7.602418 5.281119 5.338799 4.407882 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619929 13.031491 8.923526 10.065970 10 C 7.191939 5.809734 5.924098 3.986392 2.080445 11 C 6.560655 3.977836 5.030823 3.744482 1.345030 12 C 4.052736 3.006708 5.793420 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744722 3.804173 5.649428 2.945058 5.024435 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299910 9.521807 4.943128 5.870296 18 C 2.541923 6.308951 8.757194 4.029347 5.287239 19 C 8.184716 11.505390 12.141616 7.890484 9.068965 20 C 3.980243 7.582668 9.428238 4.687317 5.980281 21 C 4.700862 8.666028 10.766712 6.000073 6.952100 22 C 6.075454 9.886870 11.544493 6.878657 7.853987 23 C 6.760071 10.151443 11.118277 6.680708 7.907178 24 C 6.290422 9.249839 9.827561 5.533091 7.067641 25 C 4.973109 7.935833 8.912295 4.403708 6.056786 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574783 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984313 6.884016 6.540505 4.705182 3.122399 33 H 6.735187 3.359734 4.835471 4.234688 2.133798 34 H 4.082473 4.770199 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788783 37 H 4.427232 8.675075 11.297793 6.503520 7.195639 38 H 6.777358 10.748101 12.584953 7.897621 8.693829 39 H 7.115856 9.693473 9.665375 5.728338 7.407688 40 H 4.910990 7.321452 7.920159 3.569716 5.583916 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013277 43 H 7.365883 2.559652 4.513849 5.766150 5.371841 44 H 4.112574 2.312554 6.123381 3.364487 2.072794 45 H 3.470341 3.842728 6.736314 2.720303 2.045497 46 H 4.222265 4.647414 5.539223 2.601402 5.140876 47 H 3.518837 4.380670 6.627272 3.931908 5.938105 48 H 4.645732 3.477142 4.927385 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380605 0.000000 9 N 9.068411 11.139877 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826961 0.000000 11 C 2.203607 1.321642 5.615922 11.226375 2.086229 12 C 2.429331 3.594722 3.342535 9.958029 3.465684 13 C 3.269804 4.340612 2.936964 9.934408 4.233514 14 C 4.597417 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831416 3.157243 10.328866 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984672 7.994717 2.304952 7.760336 7.305167 18 C 5.194359 7.310562 1.376132 6.856446 6.497377 19 C 8.138204 10.270223 6.471682 1.163244 8.984144 20 C 5.559811 7.790015 2.454844 5.389724 6.779431 21 C 6.445900 8.704088 3.724365 4.831495 7.628946 22 C 7.158528 9.412162 4.867718 3.508887 8.229676 23 C 7.090994 9.290985 5.075290 2.592341 8.059494 24 C 6.293130 8.437373 4.238788 3.509740 7.255643 25 C 5.477129 7.648034 2.858156 4.832670 6.575312 26 C 3.964585 4.233875 4.395561 11.256473 4.548125 27 C 4.295334 4.257517 5.159175 11.407782 4.599862 28 C 5.361574 4.785056 6.514159 12.717353 5.413780 29 C 6.062373 5.263821 7.187358 13.814385 6.108320 30 C 5.833141 5.240332 6.663799 13.698330 6.068683 31 C 4.854142 4.745711 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321507 9.521520 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231083 4.974762 1.877824 8.086147 4.341702 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847951 8.886483 3.348829 7.721688 8.157816 37 H 6.807926 9.029064 4.065809 5.637416 8.021794 38 H 7.978757 10.218799 5.828278 3.489238 9.021107 39 H 6.566731 8.585571 4.881133 3.491243 7.400311 40 H 5.096686 7.144533 2.510964 5.648938 6.162106 41 H 4.079321 4.321759 4.904912 10.593074 4.390207 42 H 7.000129 5.970294 8.263760 14.812609 6.916907 43 H 6.638028 5.933154 7.425975 14.616240 6.853804 44 H 3.261435 3.969500 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743279 9.134701 3.759599 46 H 5.587952 6.846480 2.960308 9.582366 6.570372 47 H 6.615421 7.835775 3.473626 10.542386 7.682449 48 H 6.030454 6.810519 4.158382 11.272830 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501838 2.481118 17 C 7.160559 4.732106 4.781804 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268398 8.882168 8.852263 8.889933 9.229545 20 C 7.312350 5.297715 5.226337 4.916487 5.464770 21 C 8.287091 6.321782 6.462874 6.129972 6.764716 22 C 9.156649 7.397742 7.523701 7.324269 7.872980 23 C 9.157507 7.596264 7.556290 7.515289 7.904203 24 C 8.284961 6.770646 6.533829 6.570067 6.832350 25 C 7.320048 5.580434 5.284996 5.210182 5.524698 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631827 3.688566 28 C 4.182573 4.690997 3.804189 4.784422 4.698674 29 C 4.496914 5.048156 4.346782 5.135736 5.139439 30 C 4.208231 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820027 34 H 4.350567 2.660071 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079451 5.685586 5.840669 4.953335 5.698096 37 H 8.528251 6.466950 6.754123 6.299304 7.053278 38 H 9.988671 8.252641 8.483761 8.258401 8.858908 39 H 8.540151 7.240200 6.881385 7.045739 7.166039 40 H 6.785503 5.114547 4.578939 4.582304 4.737124 41 H 3.852728 3.801178 2.722401 3.875237 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874660 5.049288 4.694473 5.099544 5.381282 44 H 2.731128 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574372 11.408202 7.713344 32 H 6.750061 7.912174 7.014553 8.774501 7.084399 33 H 5.677943 7.566269 7.154222 11.183169 8.003303 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824539 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763864 8.638427 13.543823 9.826005 44 H 3.362193 5.082798 4.954850 9.800179 6.064191 45 H 2.556704 3.870140 3.483914 8.044568 4.413736 46 H 2.756317 4.798900 4.170232 8.520044 5.051938 47 H 2.703363 4.533278 4.421757 9.433929 5.597706 48 H 3.435156 5.727176 5.397663 10.191039 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969138 9.001208 8.951524 7.851809 6.651561 27 C 8.629588 9.523768 9.272717 8.061646 6.992796 28 C 10.015893 10.908202 10.631947 9.400226 8.358332 29 C 10.781476 11.774899 11.625485 10.447688 9.322465 30 C 10.267544 11.364193 11.378697 10.293602 9.075445 31 C 8.911676 10.034857 10.111948 9.078059 7.825081 32 H 7.842176 8.271963 7.995011 7.245983 6.760593 33 H 9.008471 9.964287 10.021277 9.128888 8.081770 34 H 5.033266 5.923284 5.770248 4.663017 3.473494 35 H 6.797719 8.063966 8.383912 7.524649 6.151380 36 H 2.939975 4.261399 5.278705 5.289913 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177821 8.955698 8.572885 7.310714 6.345538 42 H 11.860120 12.841129 12.662307 11.464756 10.363024 43 H 11.002502 12.152018 12.249441 11.209522 9.957836 44 H 7.009851 8.164836 8.485272 7.726508 6.497983 45 H 5.332691 6.430670 6.739303 6.041332 4.860180 46 H 6.416354 7.395327 7.257586 6.091049 4.863689 47 H 6.811932 7.961167 8.093211 7.110828 5.799067 48 H 7.819024 8.911514 8.890396 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422699 6.202830 6.990165 7.062984 33 H 3.023745 3.494093 3.862139 3.852092 3.419340 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008483 5.061356 4.101102 36 H 7.271918 8.291043 9.587808 10.018605 9.198270 37 H 8.272836 9.075235 10.448469 11.099848 10.460980 38 H 9.976810 10.542762 11.928122 12.766023 12.311006 39 H 8.078113 8.101668 9.384547 10.524620 10.513296 40 H 5.842174 6.070933 7.414457 8.425318 8.267191 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465716 5.684368 6.108044 5.412635 46 H 3.330246 3.685958 4.787269 5.492692 5.259212 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967528 4.284912 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375217 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969353 4.922940 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716044 8.491598 5.176625 5.218848 37 H 9.081403 8.303400 9.184908 5.562252 6.814870 38 H 10.966972 9.020342 10.801481 6.945592 8.936781 39 H 9.376416 7.299090 9.407890 4.962572 8.061067 40 H 7.074995 6.415074 7.504558 2.705043 5.604122 41 H 3.371173 5.063771 4.074921 3.175279 4.530896 42 H 3.392059 7.749081 4.614310 6.934010 6.070669 43 H 2.137670 7.868344 3.948383 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152220 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620248 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324936 0.000000 38 H 4.727214 2.463013 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756825 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734829 9.995719 7.248851 5.381729 42 H 11.086742 12.184382 13.836701 11.499548 9.446300 43 H 9.712740 11.112627 13.068054 11.481088 9.189798 44 H 5.968994 7.012544 8.966060 8.252774 6.073903 45 H 4.769161 5.426163 7.242967 6.626406 4.572930 46 H 5.815107 6.862370 8.426550 6.310640 3.969457 47 H 5.433236 7.012675 8.901413 7.516279 5.117774 48 H 6.732367 8.112309 9.908607 8.019876 5.635965 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506313 0.000000 45 H 4.540443 7.163627 6.065945 1.773424 0.000000 46 H 3.524186 6.456846 6.094367 4.759446 4.398747 47 H 4.917293 6.927234 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594036984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050062761 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3515 3386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000160 -0.000003119 -0.000001983 2 9 -0.000000459 -0.000001526 -0.000000882 3 9 0.000002199 0.000002866 0.000001366 4 8 0.000000641 0.000000790 0.000000330 5 7 -0.000002099 0.000000687 0.000000841 6 7 -0.000002231 0.000001443 0.000001500 7 7 -0.000002827 0.000002190 0.000002109 8 7 0.000000416 -0.000000910 -0.000000730 9 7 -0.000000021 0.000001801 0.000001073 10 6 -0.000002745 0.000002354 0.000002058 11 6 -0.000002299 0.000001302 0.000001406 12 6 -0.000001503 -0.000000490 0.000000069 13 6 0.000000211 -0.000000088 -0.000000128 14 6 0.000000741 -0.000001345 -0.000000953 15 6 0.000002387 -0.000001042 -0.000001189 16 6 0.000000362 -0.000001595 -0.000001224 17 6 -0.000000474 -0.000002654 -0.000001651 18 6 -0.000000016 -0.000001493 -0.000000949 19 6 0.000000265 0.000001043 0.000000975 20 6 0.000000005 -0.000000836 -0.000000432 21 6 -0.000000775 -0.000001206 -0.000000700 22 6 -0.000000788 -0.000000557 -0.000000203 23 6 -0.000000129 0.000000607 0.000000285 24 6 0.000000771 0.000000972 0.000000339 25 6 0.000000717 0.000000297 0.000000040 26 6 0.000000503 0.000000295 0.000000101 27 6 0.000001287 0.000001410 0.000000582 28 6 0.000001521 0.000001763 0.000000866 29 6 0.000001205 0.000001076 0.000000416 30 6 0.000000547 -0.000000057 -0.000000194 31 6 0.000000145 -0.000000408 -0.000000267 32 1 -0.000003065 0.000003067 0.000002654 33 1 -0.000002306 0.000000785 0.000001027 34 1 0.000000555 0.000000443 0.000000245 35 1 0.000000361 -0.000001946 -0.000001358 36 1 -0.000000710 -0.000003328 -0.000001991 37 1 -0.000001359 -0.000002073 -0.000001058 38 1 -0.000001308 -0.000000924 -0.000000288 39 1 0.000001361 0.000001804 0.000000905 40 1 0.000001312 0.000000644 0.000000114 41 1 0.000001505 0.000001977 0.000000946 42 1 0.000001449 0.000001389 0.000000590 43 1 0.000000213 -0.000000643 -0.000000471 44 1 -0.000001857 -0.000000984 -0.000000294 45 1 -0.000001739 -0.000000656 -0.000000013 46 1 0.000002748 -0.000000371 -0.000000864 47 1 0.000002774 -0.000001894 -0.000001855 48 1 0.000002666 -0.000000859 -0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000040 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= -2.68D-11 DEPred=-8.59D-12 R= 3.13D+00 Trust test= 3.13D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.10887626D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 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2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.081768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703363 2 9 0 -2.019128 10.795473 2.824704 3 9 0 2.458119 9.483338 0.049531 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084602 11.154929 5.098723 6 7 0 2.103593 10.869118 5.935402 7 7 0 2.711636 12.476452 4.463114 8 7 0 -0.528919 7.361611 6.475420 9 7 0 3.815434 4.270356 11.915540 10 6 0 3.051742 11.688499 5.515758 11 6 0 1.465368 12.105480 4.226612 12 6 0 -0.144995 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387787 8.320197 4.370311 15 6 0 -1.375308 7.097879 3.445198 16 6 0 -1.519083 7.872598 5.797874 17 6 0 -2.201533 7.295846 8.059983 18 6 0 -0.887850 7.036260 7.763463 19 6 0 3.017119 4.742020 11.213141 20 6 0 0.112479 6.452949 8.663843 21 6 0 -0.089541 6.420116 10.051926 22 6 0 0.857743 5.856878 10.892159 23 6 0 2.035654 5.320760 10.350526 24 6 0 2.253378 5.355741 8.965931 25 6 0 1.296598 5.918253 8.134719 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200303 9.326773 2.029633 28 6 0 1.345780 9.805297 0.735369 29 6 0 0.387850 10.604203 0.126936 30 6 0 -0.755475 10.928778 0.851346 31 6 0 -0.898597 10.448952 2.144232 32 1 0 4.022035 11.722467 5.992461 33 1 0 0.810978 12.491652 3.458175 34 1 0 0.855569 7.946879 5.349865 35 1 0 -2.243422 8.954066 4.123283 36 1 0 -2.739598 7.103070 8.977561 37 1 0 -0.985824 6.854479 10.483511 38 1 0 0.697942 5.836740 11.965261 39 1 0 3.166164 4.940299 8.551258 40 1 0 1.456517 5.940764 7.062113 41 1 0 1.970604 8.710545 2.476554 42 1 0 0.536259 10.961500 -0.886369 43 1 0 -1.537081 11.549958 0.426746 44 1 0 -0.973304 11.057942 4.870496 45 1 0 -0.280346 10.077080 6.175392 46 1 0 -0.495808 6.482829 3.648752 47 1 0 -2.271324 6.491201 3.599225 48 1 0 -1.345521 7.410956 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412407 3.864390 5.493186 2.824620 0.000000 6 N 5.910252 5.165142 6.057189 3.048398 1.349096 7 N 7.602410 5.281118 5.338793 4.407891 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346033 9 N 9.345298 12.619928 13.031487 8.923523 10.065971 10 C 7.191933 5.809732 5.924082 3.986394 2.080445 11 C 6.560646 3.977836 5.030824 3.744491 1.345030 12 C 4.052727 3.006708 5.793417 2.422943 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744726 3.804171 5.649436 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923545 4.247550 17 C 1.715163 6.299906 9.521807 4.943125 5.870287 18 C 2.541923 6.308948 8.757194 4.029344 5.287234 19 C 8.184715 11.505389 12.141613 7.890481 9.068966 20 C 3.980243 7.582666 9.428237 4.687315 5.980278 21 C 4.700863 8.666014 10.766699 6.000057 6.952071 22 C 6.075455 9.886858 11.544479 6.878643 7.853962 23 C 6.760069 10.151441 11.118275 6.680705 7.907178 24 C 6.290419 9.249847 9.827571 5.533101 7.067667 25 C 4.973106 7.935842 8.912308 4.403721 6.056814 26 C 5.254104 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574776 29 C 7.847050 3.620508 2.355493 4.945423 5.050488 30 C 6.924629 2.347068 3.613778 4.796094 4.634354 31 C 5.592078 1.355991 4.072803 3.683832 3.627740 32 H 7.984309 6.884014 6.540484 4.705183 3.122399 33 H 6.735175 3.359734 4.835481 4.234700 2.133798 34 H 4.082471 4.770200 5.746512 0.978423 3.226005 35 H 2.858041 2.264376 6.243402 3.360864 4.107435 36 H 2.451464 7.211835 10.601493 6.004567 6.788774 37 H 4.427233 8.675050 11.297769 6.503495 7.195588 38 H 6.777360 10.748083 12.584932 7.897601 8.693790 39 H 7.115853 9.693489 9.665396 5.728359 7.407733 40 H 4.910985 7.321471 7.920185 3.569747 5.583971 41 H 6.562220 4.515097 2.593322 2.247236 3.692666 42 H 8.885880 4.508840 2.598926 5.990174 6.013270 43 H 7.365881 2.559652 4.513849 5.766150 5.371837 44 H 4.112564 2.312554 6.123377 3.364487 2.072793 45 H 3.470332 3.842729 6.736312 2.720304 2.045498 46 H 4.222268 4.647414 5.539235 2.601402 5.140878 47 H 3.518846 4.380667 6.627280 3.931908 5.938105 48 H 4.645737 3.477142 4.927392 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380609 0.000000 9 N 9.068413 11.139884 7.617360 0.000000 10 C 1.321541 1.358160 5.697723 9.826967 0.000000 11 C 2.203606 1.321642 5.615924 11.226379 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269801 4.340615 2.936963 9.934406 4.233513 14 C 4.597417 5.838522 2.467392 10.020239 5.689194 15 C 5.703167 6.831421 3.157241 10.328862 6.705205 16 C 4.703384 6.393437 1.304071 8.880262 5.960967 17 C 5.984666 7.994709 2.304952 7.760335 7.305161 18 C 5.194357 7.310560 1.376132 6.856445 6.497375 19 C 8.138206 10.270230 6.471681 1.163244 8.984150 20 C 5.559810 7.790015 2.454844 5.389723 6.779432 21 C 6.445869 8.704057 3.724361 4.831496 7.628915 22 C 7.158502 9.412136 4.867715 3.508888 8.229649 23 C 7.090996 9.290990 5.075289 2.592341 8.059499 24 C 6.293161 8.437409 4.238790 3.509740 7.255681 25 C 5.477162 7.648071 2.858159 4.832670 6.575350 26 C 3.964578 4.233876 4.395560 11.256470 4.548120 27 C 4.295322 4.257515 5.159176 11.407779 4.599853 28 C 5.361561 4.785051 6.514160 12.717350 5.413767 29 C 6.062362 5.263814 7.187358 13.814382 6.108308 30 C 5.833134 5.240327 6.663798 13.698328 6.068675 31 C 4.854137 4.745708 5.331746 12.485014 5.339366 32 H 2.100447 2.150474 6.321511 9.521529 1.081604 33 H 3.231117 2.150031 6.100525 12.171420 3.146382 34 H 3.231083 4.974770 1.877823 8.086144 4.341706 35 H 5.084067 6.088948 3.317827 10.925481 6.120038 36 H 6.847944 8.886473 3.348828 7.721685 8.157809 37 H 6.807873 9.029007 4.065802 5.637417 8.021737 38 H 7.978715 10.218754 5.828274 3.489238 9.021061 39 H 6.566784 8.585634 4.881136 3.491242 7.400375 40 H 5.096750 7.144601 2.510970 5.648939 6.162175 41 H 4.079308 4.321759 4.904913 10.593071 4.390197 42 H 7.000116 5.970286 8.263761 14.812605 6.916893 43 H 6.638021 5.933148 7.425974 14.616238 6.853796 44 H 3.261437 3.969497 4.054149 10.892014 4.124919 45 H 2.523507 4.200100 2.743278 9.134700 3.759601 46 H 5.587950 6.846487 2.960305 9.582361 6.570374 47 H 6.615420 7.835778 3.473627 10.542385 7.682450 48 H 6.030449 6.810521 4.158380 11.272824 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505848 1.501838 2.481118 17 C 7.160550 4.732098 4.781801 3.914736 4.692343 18 C 6.613920 4.330549 4.227247 3.662227 4.346128 19 C 10.268401 8.882166 8.852261 8.889931 9.229542 20 C 7.312348 5.297711 5.226334 4.916486 5.464770 21 C 8.287061 6.321757 6.462859 6.129967 6.764719 22 C 9.156623 7.397722 7.523688 7.324265 7.872982 23 C 9.157509 7.596262 7.556287 7.515287 7.904200 24 C 8.284991 6.770663 6.533839 6.570069 6.832343 25 C 7.320079 5.580454 5.285007 5.210185 5.524691 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688572 28 C 4.182574 4.690993 3.804189 4.784425 4.698681 29 C 4.496913 5.048153 4.346782 5.135738 5.139445 30 C 4.208229 4.366491 3.844374 4.425791 4.667766 31 C 3.559314 3.092207 2.557135 3.118707 3.626218 32 H 3.130729 4.452781 5.157873 6.593405 7.550276 33 H 1.080671 2.848672 3.522510 4.802874 5.820034 34 H 4.350575 2.660071 1.921381 2.476194 3.053746 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079440 5.685577 5.840666 4.953336 5.698101 37 H 8.528197 6.466908 6.754097 6.299295 7.053283 38 H 9.988630 8.252610 8.483741 8.258395 8.858912 39 H 8.540204 7.240230 6.881404 7.045743 7.166029 40 H 6.785562 5.114586 4.578965 4.582310 4.737111 41 H 3.852733 3.801175 2.722401 3.875240 3.838501 42 H 5.321138 6.093245 5.431090 6.189599 6.110984 43 H 4.874657 5.049287 4.694473 5.099544 5.381285 44 H 2.731124 1.090579 2.193336 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769086 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759971 2.451511 2.424577 25 C 4.148297 3.760355 2.481850 3.717580 1.402858 26 C 3.850555 6.217556 5.716514 10.204962 6.706511 27 C 4.869222 7.215420 6.517948 10.423896 7.311291 28 C 6.129578 8.516498 7.877231 11.756439 8.695975 29 C 6.577051 8.976824 8.524915 12.813361 9.496712 30 C 5.864424 8.200837 7.933888 12.644178 9.045524 31 C 4.513502 6.829043 6.574370 11.408200 7.713342 32 H 6.750062 7.912169 7.014553 8.774509 7.084401 33 H 5.677942 7.566258 7.154217 11.183173 8.003300 34 H 2.417685 4.136962 3.113550 7.022923 3.710319 35 H 2.120965 4.271891 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824534 2.747042 2.727876 4.584583 2.163027 38 H 6.862695 5.078104 4.648515 2.672579 3.409082 39 H 6.175033 5.882356 4.631273 2.673416 3.409659 40 H 3.766229 4.026577 2.681055 4.593855 2.152745 41 H 4.889912 7.112158 6.239022 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763862 8.638425 13.543821 9.826002 44 H 3.362190 5.082789 4.954845 9.800179 6.064188 45 H 2.556702 3.870130 3.483908 8.044567 4.413732 46 H 2.756316 4.798902 4.170232 8.520039 5.051935 47 H 2.703365 4.533287 4.421761 9.433928 5.597709 48 H 3.435156 5.727180 5.397663 10.191034 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430904 1.402046 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969123 9.001195 8.951521 7.851819 6.651572 27 C 8.629574 9.523755 9.272714 8.061656 6.992808 28 C 10.015879 10.908189 10.631945 9.400236 8.358344 29 C 10.781462 11.774886 11.625482 10.447698 9.322476 30 C 10.267530 11.364179 11.378695 10.293611 9.075455 31 C 8.911662 10.034845 10.111945 9.078068 7.825091 32 H 7.842145 8.271936 7.995017 7.246025 6.760635 33 H 9.008442 9.964263 10.021278 9.128916 8.081798 34 H 5.033252 5.923271 5.770245 4.663026 3.473507 35 H 6.797714 8.063962 8.383911 7.524652 6.151384 36 H 2.939981 4.261402 5.278702 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412730 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177807 8.955685 8.572883 7.310724 6.345551 42 H 11.860105 12.841116 12.662304 11.464766 10.363035 43 H 11.002488 12.152005 12.249439 11.209531 9.957846 44 H 7.009828 8.164817 8.485271 7.726523 6.498001 45 H 5.332664 6.430649 6.739301 6.041350 4.860202 46 H 6.416356 7.395328 7.257581 6.091038 4.863679 47 H 6.811944 7.961176 8.093211 7.110819 5.799056 48 H 7.819025 8.911514 8.890392 7.765931 6.489637 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422686 6.202813 6.990150 7.062974 33 H 3.023755 3.494104 3.862149 3.852098 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047410 5.008486 5.061357 4.101103 36 H 7.271915 8.291042 9.587808 10.018604 9.198268 37 H 8.272811 9.075211 10.448444 11.099823 10.460955 38 H 9.976791 10.542742 11.928102 12.766002 12.310986 39 H 8.078132 8.101689 9.384568 10.524640 10.513314 40 H 5.842199 6.070960 7.414483 8.425342 8.267213 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973917 4.903728 4.955803 4.027120 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685967 4.787278 5.492701 5.259217 47 H 4.009714 4.749346 5.680523 6.003731 5.435138 48 H 2.665282 3.207412 3.967534 4.284918 3.887970 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969356 4.922949 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828064 8.716038 8.491585 5.176622 5.218849 37 H 9.081378 8.303343 9.184855 5.562229 6.814860 38 H 10.966952 9.020295 10.801441 6.945574 8.936775 39 H 9.376434 7.299161 9.407939 4.962589 8.061073 40 H 7.075017 6.415148 7.504612 2.705075 5.604128 41 H 3.371173 5.063758 4.074933 3.175280 4.530898 42 H 3.392059 7.749065 4.614315 6.934011 6.070670 43 H 2.137670 7.868335 3.948383 6.553170 4.571866 44 H 2.794453 5.162732 2.689579 3.640505 2.568622 45 H 4.095213 4.609907 3.795315 2.551382 3.053846 46 H 4.260980 7.304634 6.152232 2.619818 3.063715 47 H 4.434543 8.526435 6.747288 3.867971 2.518158 48 H 3.081187 7.766449 5.620256 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324953 0.000000 38 H 4.727221 2.463015 0.000000 39 H 6.303755 4.963536 4.307103 0.000000 40 H 4.756814 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734805 9.995699 7.248872 5.381758 42 H 11.086741 12.184357 13.836680 11.499568 9.446323 43 H 9.712738 11.112603 13.068034 11.481106 9.189819 44 H 5.968985 7.012503 8.966031 8.252803 6.073938 45 H 4.769151 5.426117 7.242935 6.626438 4.572972 46 H 5.815110 6.862374 8.426553 6.310626 3.969438 47 H 5.433246 7.012694 8.901428 7.516263 5.117751 48 H 6.732372 8.112311 9.908608 8.019867 5.635954 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952275 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524195 6.456855 6.094372 4.759445 4.398747 47 H 4.917300 6.927240 6.016208 4.914887 4.843465 48 H 3.562547 5.190044 4.588582 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596236822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052262469 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2403 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2272 255. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000003065 -0.000001943 2 9 -0.000000496 -0.000001504 -0.000000878 3 9 0.000002208 0.000002849 0.000001375 4 8 0.000000663 0.000000804 0.000000437 5 7 -0.000002006 0.000000769 0.000001015 6 7 -0.000002329 0.000001403 0.000001385 7 7 -0.000002852 0.000002280 0.000002055 8 7 0.000000426 -0.000000962 -0.000000674 9 7 0.000000094 0.000001708 0.000001179 10 6 -0.000002747 0.000002284 0.000002197 11 6 -0.000002487 0.000001090 0.000001205 12 6 -0.000001359 -0.000000196 0.000000110 13 6 0.000000063 -0.000000160 -0.000000095 14 6 0.000000834 -0.000001180 -0.000001060 15 6 0.000002304 -0.000001124 -0.000001274 16 6 0.000000389 -0.000001723 -0.000001109 17 6 -0.000000295 -0.000002703 -0.000001650 18 6 0.000000001 -0.000001494 -0.000000971 19 6 -0.000000124 0.000001314 0.000000646 20 6 -0.000000039 -0.000000767 -0.000000622 21 6 -0.000000735 -0.000001285 -0.000000606 22 6 -0.000000764 -0.000000599 -0.000000210 23 6 0.000000118 0.000000465 0.000000342 24 6 0.000000754 0.000000981 0.000000541 25 6 0.000000735 0.000000346 0.000000053 26 6 0.000000594 0.000000254 0.000000018 27 6 0.000001170 0.000001386 0.000000696 28 6 0.000001545 0.000001792 0.000000752 29 6 0.000001197 0.000001053 0.000000438 30 6 0.000000471 -0.000000049 -0.000000096 31 6 0.000000250 -0.000000433 -0.000000385 32 1 -0.000003021 0.000003058 0.000002695 33 1 -0.000002257 0.000000805 0.000001036 34 1 0.000000563 0.000000492 0.000000103 35 1 0.000000395 -0.000001970 -0.000001358 36 1 -0.000000790 -0.000003294 -0.000001995 37 1 -0.000001384 -0.000002121 -0.000001048 38 1 -0.000001339 -0.000000948 -0.000000327 39 1 0.000001345 0.000001864 0.000000896 40 1 0.000001340 0.000000661 0.000000154 41 1 0.000001511 0.000001974 0.000000955 42 1 0.000001461 0.000001388 0.000000571 43 1 0.000000218 -0.000000641 -0.000000462 44 1 -0.000001838 -0.000001039 -0.000000186 45 1 -0.000001727 -0.000000681 -0.000000081 46 1 0.000002786 -0.000000363 -0.000000845 47 1 0.000002799 -0.000001863 -0.000001836 48 1 0.000002667 -0.000000853 -0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001388 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 0.000000037 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= 1.86D-11 DEPred=-1.08D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.81122268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882631D-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 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 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Maximum Force 0.000000 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=-1.007306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981727 6.703365 2 9 0 -2.019126 10.795482 2.824707 3 9 0 2.458107 9.483321 0.049523 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084609 11.154929 5.098721 6 7 0 2.103596 10.869121 5.935405 7 7 0 2.711651 12.476440 4.463107 8 7 0 -0.528919 7.361616 6.475423 9 7 0 3.815434 4.270359 11.915543 10 6 0 3.051750 11.688494 5.515758 11 6 0 1.465382 12.105471 4.226603 12 6 0 -0.144991 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375313 7.097885 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295844 8.059984 18 6 0 -0.887850 7.036261 7.763465 19 6 0 3.017120 4.742022 11.213144 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089559 6.420081 10.051925 22 6 0 0.857725 5.856843 10.892158 23 6 0 2.035655 5.320762 10.350529 24 6 0 2.253396 5.355778 8.965937 25 6 0 1.296615 5.918289 8.134725 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200297 9.326767 2.029629 28 6 0 1.345772 9.805286 0.735363 29 6 0 0.387843 10.604195 0.126931 30 6 0 -0.755479 10.928777 0.851345 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022041 11.722462 5.992463 33 1 0 0.810996 12.491640 3.458161 34 1 0 0.855568 7.946883 5.349865 35 1 0 -2.243422 8.954074 4.123288 36 1 0 -2.739601 7.103068 8.977560 37 1 0 -0.985857 6.854414 10.483509 38 1 0 0.697910 5.836677 11.965257 39 1 0 3.166195 4.940365 8.551267 40 1 0 1.456548 5.940826 7.062121 41 1 0 1.970597 8.710537 2.476549 42 1 0 0.536250 10.961488 -0.886376 43 1 0 -1.537083 11.549959 0.426746 44 1 0 -0.973298 11.057949 4.870498 45 1 0 -0.280341 10.077085 6.175392 46 1 0 -0.495812 6.482835 3.648752 47 1 0 -2.271329 6.491208 3.599232 48 1 0 -1.345530 7.410962 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412414 3.864390 5.493193 2.824617 0.000000 6 N 5.910257 5.165143 6.057205 3.048401 1.349096 7 N 7.602417 5.281119 5.338799 4.407883 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619930 13.031491 8.923526 10.065972 10 C 7.191938 5.809733 5.924097 3.986392 2.080445 11 C 6.560654 3.977835 5.030823 3.744482 1.345030 12 C 4.052735 3.006708 5.793420 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744722 3.804173 5.649428 2.945058 5.024436 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299910 9.521807 4.943128 5.870295 18 C 2.541923 6.308951 8.757194 4.029347 5.287239 19 C 8.184716 11.505391 12.141616 7.890484 9.068966 20 C 3.980243 7.582668 9.428238 4.687317 5.980282 21 C 4.700862 8.666028 10.766712 6.000072 6.952100 22 C 6.075454 9.886870 11.544492 6.878656 7.853987 23 C 6.760071 10.151443 11.118277 6.680708 7.907179 24 C 6.290421 9.249839 9.827561 5.533091 7.067643 25 C 4.973109 7.935833 8.912296 4.403708 6.056788 26 C 5.254105 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574782 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984313 6.884016 6.540504 4.705182 3.122399 33 H 6.735186 3.359733 4.835471 4.234689 2.133798 34 H 4.082473 4.770199 5.746511 0.978423 3.226003 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211838 10.601492 6.004570 6.788782 37 H 4.427232 8.675074 11.297792 6.503519 7.195638 38 H 6.777358 10.748101 12.584952 7.897620 8.693829 39 H 7.115856 9.693474 9.665376 5.728339 7.407691 40 H 4.910989 7.321453 7.920160 3.569717 5.583919 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013277 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112572 2.312554 6.123382 3.364487 2.072794 45 H 3.470340 3.842728 6.736314 2.720302 2.045497 46 H 4.222265 4.647414 5.539224 2.601402 5.140876 47 H 3.518838 4.380670 6.627272 3.931908 5.938105 48 H 4.645732 3.477143 4.927385 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380606 0.000000 9 N 9.068413 11.139879 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826963 0.000000 11 C 2.203607 1.321642 5.615922 11.226376 2.086229 12 C 2.429331 3.594722 3.342535 9.958030 3.465684 13 C 3.269804 4.340612 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831416 3.157243 10.328865 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984672 7.994716 2.304952 7.760336 7.305167 18 C 5.194360 7.310562 1.376132 6.856446 6.497378 19 C 8.138206 10.270225 6.471682 1.163244 8.984146 20 C 5.559812 7.790015 2.454844 5.389724 6.779432 21 C 6.445900 8.704088 3.724365 4.831495 7.628946 22 C 7.158528 9.412162 4.867718 3.508887 8.229676 23 C 7.090996 9.290987 5.075290 2.592341 8.059496 24 C 6.293132 8.437375 4.238788 3.509740 7.255646 25 C 5.477131 7.648036 2.858156 4.832671 6.575315 26 C 3.964584 4.233875 4.395561 11.256473 4.548125 27 C 4.295334 4.257516 5.159175 11.407783 4.599862 28 C 5.361574 4.785056 6.514159 12.717353 5.413779 29 C 6.062373 5.263820 7.187358 13.814385 6.108319 30 C 5.833141 5.240331 6.663799 13.698330 6.068682 31 C 4.854142 4.745710 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321508 9.521523 1.081604 33 H 3.231117 2.150031 6.100523 12.171418 3.146382 34 H 3.231084 4.974763 1.877824 8.086147 4.341703 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847951 8.886482 3.348829 7.721688 8.157816 37 H 6.807925 9.029063 4.065808 5.637416 8.021792 38 H 7.978757 10.218799 5.828278 3.489238 9.021106 39 H 6.566734 8.585575 4.881133 3.491243 7.400315 40 H 5.096690 7.144537 2.510964 5.648938 6.162110 41 H 4.079321 4.321759 4.904912 10.593074 4.390206 42 H 7.000128 5.970294 8.263761 14.812609 6.916906 43 H 6.638027 5.933154 7.425975 14.616240 6.853803 44 H 3.261435 3.969500 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743279 9.134701 3.759599 46 H 5.587952 6.846480 2.960308 9.582366 6.570372 47 H 6.615421 7.835775 3.473626 10.542385 7.682449 48 H 6.030454 6.810519 4.158382 11.272829 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501838 2.481118 17 C 7.160558 4.732106 4.781804 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268399 8.882168 8.852264 8.889933 9.229544 20 C 7.312350 5.297715 5.226337 4.916487 5.464770 21 C 8.287091 6.321781 6.462874 6.129972 6.764716 22 C 9.156649 7.397742 7.523701 7.324269 7.872980 23 C 9.157508 7.596264 7.556290 7.515289 7.904202 24 C 8.284963 6.770647 6.533830 6.570067 6.832349 25 C 7.320050 5.580435 5.284996 5.210182 5.524698 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631827 3.688566 28 C 4.182573 4.690997 3.804189 4.784422 4.698674 29 C 4.496914 5.048156 4.346782 5.135736 5.139440 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559313 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820027 34 H 4.350568 2.660071 1.921381 2.476193 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079450 5.685585 5.840669 4.953335 5.698097 37 H 8.528249 6.466949 6.754122 6.299304 7.053278 38 H 9.988671 8.252641 8.483760 8.258401 8.858908 39 H 8.540154 7.240202 6.881386 7.045739 7.166038 40 H 6.785506 5.114549 4.578940 4.582304 4.737123 41 H 3.852728 3.801178 2.722401 3.875237 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874659 5.049288 4.694473 5.099544 5.381283 44 H 2.731128 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760358 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574372 11.408202 7.713345 32 H 6.750061 7.912173 7.014554 8.774503 7.084400 33 H 5.677943 7.566268 7.154222 11.183171 8.003303 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824539 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026583 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763864 8.638427 13.543823 9.826005 44 H 3.362193 5.082797 4.954850 9.800180 6.064191 45 H 2.556704 3.870139 3.483914 8.044568 4.413736 46 H 2.756317 4.798900 4.170232 8.520044 5.051937 47 H 2.703363 4.533279 4.421757 9.433928 5.597706 48 H 3.435156 5.727177 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969138 9.001208 8.951524 7.851810 6.651561 27 C 8.629588 9.523768 9.272717 8.061646 6.992797 28 C 10.015893 10.908202 10.631947 9.400226 8.358333 29 C 10.781476 11.774899 11.625485 10.447689 9.322465 30 C 10.267544 11.364192 11.378697 10.293602 9.075445 31 C 8.911676 10.034857 10.111948 9.078060 7.825081 32 H 7.842176 8.271964 7.995013 7.245986 6.760596 33 H 9.008471 9.964287 10.021278 9.128890 8.081771 34 H 5.033265 5.923284 5.770248 4.663017 3.473495 35 H 6.797718 8.063966 8.383912 7.524649 6.151380 36 H 2.939975 4.261399 5.278705 5.289913 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177821 8.955698 8.572885 7.310714 6.345539 42 H 11.860119 12.841129 12.662307 11.464756 10.363024 43 H 11.002502 12.152017 12.249442 11.209523 9.957836 44 H 7.009850 8.164835 8.485273 7.726509 6.497984 45 H 5.332690 6.430670 6.739303 6.041333 4.860181 46 H 6.416354 7.395327 7.257586 6.091048 4.863688 47 H 6.811932 7.961166 8.093211 7.110827 5.799066 48 H 7.819024 8.911514 8.890396 7.765937 6.489643 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515597 5.422698 6.202829 6.990164 7.062984 33 H 3.023745 3.494093 3.862139 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061356 4.101102 36 H 7.271917 8.291043 9.587808 10.018604 9.198270 37 H 8.272835 9.075235 10.448468 11.099847 10.460979 38 H 9.976810 10.542762 11.928122 12.766022 12.311005 39 H 8.078114 8.101669 9.384548 10.524621 10.513296 40 H 5.842176 6.070934 7.414458 8.425319 8.267192 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955807 4.027124 45 H 3.453105 4.465716 5.684367 6.108044 5.412635 46 H 3.330246 3.685958 4.787269 5.492693 5.259212 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967528 4.284912 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375217 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969354 4.922940 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828066 8.716044 8.491597 5.176625 5.218848 37 H 9.081402 8.303398 9.184906 5.562251 6.814869 38 H 10.966971 9.020342 10.801481 6.945591 8.936781 39 H 9.376417 7.299095 9.407893 4.962573 8.061068 40 H 7.074996 6.415079 7.504561 2.705045 5.604122 41 H 3.371173 5.063771 4.074921 3.175279 4.530896 42 H 3.392059 7.749081 4.614310 6.934010 6.070669 43 H 2.137670 7.868344 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152220 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620247 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324936 0.000000 38 H 4.727215 2.463014 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756825 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734828 9.995718 7.248852 5.381730 42 H 11.086742 12.184381 13.836700 11.499549 9.446301 43 H 9.712740 11.112627 13.068053 11.481089 9.189799 44 H 5.968993 7.012543 8.966059 8.252776 6.073905 45 H 4.769160 5.426162 7.242966 6.626408 4.572932 46 H 5.815108 6.862370 8.426550 6.310639 3.969455 47 H 5.433237 7.012676 8.901413 7.516278 5.117772 48 H 6.732368 8.112309 9.908607 8.019875 5.635964 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506314 0.000000 45 H 4.540443 7.163627 6.065946 1.773424 0.000000 46 H 3.524186 6.456846 6.094367 4.759446 4.398747 47 H 4.917293 6.927234 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593989764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050015526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2347 1313. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000101 -0.000003134 -0.000001987 2 9 -0.000000458 -0.000001528 -0.000000880 3 9 0.000002186 0.000002869 0.000001374 4 8 0.000000652 0.000000792 0.000000315 5 7 -0.000002187 0.000000700 0.000000781 6 7 -0.000002146 0.000001413 0.000001587 7 7 -0.000002892 0.000002126 0.000002141 8 7 0.000000465 -0.000000900 -0.000000797 9 7 0.000000035 0.000001768 0.000001123 10 6 -0.000002743 0.000002409 0.000001995 11 6 -0.000002179 0.000001379 0.000001394 12 6 -0.000001541 -0.000000539 0.000000059 13 6 0.000000215 -0.000000091 -0.000000116 14 6 0.000000739 -0.000001358 -0.000000920 15 6 0.000002388 -0.000001043 -0.000001185 16 6 0.000000283 -0.000001565 -0.000001248 17 6 -0.000000511 -0.000002637 -0.000001677 18 6 -0.000000070 -0.000001503 -0.000000872 19 6 -0.000000021 0.000001211 0.000000721 20 6 0.000000016 -0.000000833 -0.000000438 21 6 -0.000000759 -0.000001224 -0.000000613 22 6 -0.000000614 -0.000000637 -0.000000266 23 6 -0.000000038 0.000000554 0.000000380 24 6 0.000000762 0.000000954 0.000000533 25 6 0.000000800 0.000000255 0.000000039 26 6 0.000000503 0.000000296 0.000000109 27 6 0.000001309 0.000001408 0.000000561 28 6 0.000001523 0.000001767 0.000000859 29 6 0.000001207 0.000001069 0.000000425 30 6 0.000000564 -0.000000057 -0.000000214 31 6 0.000000120 -0.000000391 -0.000000263 32 1 -0.000003080 0.000003059 0.000002655 33 1 -0.000002315 0.000000772 0.000001033 34 1 0.000000550 0.000000440 0.000000259 35 1 0.000000367 -0.000001945 -0.000001359 36 1 -0.000000703 -0.000003330 -0.000001987 37 1 -0.000001379 -0.000002063 -0.000001069 38 1 -0.000001330 -0.000000911 -0.000000330 39 1 0.000001323 0.000001827 0.000000892 40 1 0.000001301 0.000000653 0.000000089 41 1 0.000001503 0.000001976 0.000000950 42 1 0.000001447 0.000001388 0.000000594 43 1 0.000000212 -0.000000644 -0.000000468 44 1 -0.000001857 -0.000000974 -0.000000301 45 1 -0.000001734 -0.000000657 0.000000002 46 1 0.000002748 -0.000000371 -0.000000865 47 1 0.000002776 -0.000001893 -0.000001856 48 1 0.000002667 -0.000000858 -0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000001387 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 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= -3.96D-11 DEPred=-1.01D-11 R= 3.93D+00 Trust test= 3.93D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.10115629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 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 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.022668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995846 7.981728 6.703364 2 9 0 -2.019128 10.795473 2.824704 3 9 0 2.458120 9.483338 0.049532 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084602 11.154930 5.098722 6 7 0 2.103593 10.869120 5.935401 7 7 0 2.711634 12.476453 4.463113 8 7 0 -0.528919 7.361611 6.475420 9 7 0 3.815433 4.270354 11.915540 10 6 0 3.051741 11.688501 5.515756 11 6 0 1.465366 12.105481 4.226611 12 6 0 -0.144995 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387787 8.320197 4.370312 15 6 0 -1.375308 7.097879 3.445198 16 6 0 -1.519083 7.872599 5.797874 17 6 0 -2.201533 7.295847 8.059984 18 6 0 -0.887850 7.036260 7.763463 19 6 0 3.017119 4.742018 11.213141 20 6 0 0.112479 6.452948 8.663844 21 6 0 -0.089541 6.420115 10.051926 22 6 0 0.857743 5.856877 10.892159 23 6 0 2.035654 5.320759 10.350526 24 6 0 2.253378 5.355740 8.965931 25 6 0 1.296598 5.918252 8.134719 26 6 0 0.059699 9.645613 2.766268 27 6 0 1.200303 9.326773 2.029633 28 6 0 1.345781 9.805296 0.735369 29 6 0 0.387850 10.604203 0.126936 30 6 0 -0.755475 10.928777 0.851346 31 6 0 -0.898596 10.448952 2.144232 32 1 0 4.022034 11.722470 5.992458 33 1 0 0.810976 12.491652 3.458175 34 1 0 0.855569 7.946879 5.349865 35 1 0 -2.243422 8.954066 4.123283 36 1 0 -2.739597 7.103072 8.977562 37 1 0 -0.985824 6.854478 10.483512 38 1 0 0.697942 5.836739 11.965261 39 1 0 3.166163 4.940298 8.551258 40 1 0 1.456517 5.940764 7.062113 41 1 0 1.970605 8.710545 2.476554 42 1 0 0.536260 10.961499 -0.886369 43 1 0 -1.537080 11.549958 0.426746 44 1 0 -0.973304 11.057942 4.870496 45 1 0 -0.280346 10.077080 6.175393 46 1 0 -0.495807 6.482829 3.648752 47 1 0 -2.271324 6.491201 3.599225 48 1 0 -1.345521 7.410956 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623638 4.241398 4.795003 0.000000 5 N 5.412407 3.864390 5.493186 2.824620 0.000000 6 N 5.910252 5.165142 6.057188 3.048399 1.349096 7 N 7.602409 5.281117 5.338792 4.407891 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346034 9 N 9.345298 12.619928 13.031486 8.923523 10.065973 10 C 7.191933 5.809731 5.924081 3.986395 2.080445 11 C 6.560645 3.977834 5.030823 3.744492 1.345030 12 C 4.052727 3.006708 5.793417 2.422943 1.442018 13 C 4.016823 2.878996 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744727 3.804172 5.649436 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299906 9.521807 4.943125 5.870287 18 C 2.541922 6.308948 8.757194 4.029344 5.287235 19 C 8.184714 11.505389 12.141612 7.890481 9.068967 20 C 3.980243 7.582666 9.428237 4.687315 5.980280 21 C 4.700863 8.666015 10.766699 6.000058 6.952072 22 C 6.075455 9.886858 11.544479 6.878643 7.853964 23 C 6.760069 10.151441 11.118274 6.680705 7.907180 24 C 6.290419 9.249847 9.827571 5.533101 7.067669 25 C 4.973106 7.935842 8.912308 4.403721 6.056815 26 C 5.254103 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574192 28 C 7.602111 4.082693 1.345856 4.032708 4.574775 29 C 7.847050 3.620509 2.355493 4.945424 5.050487 30 C 6.924629 2.347068 3.613778 4.796094 4.634353 31 C 5.592078 1.355991 4.072803 3.683832 3.627739 32 H 7.984309 6.884013 6.540483 4.705183 3.122399 33 H 6.735174 3.359732 4.835481 4.234701 2.133798 34 H 4.082471 4.770200 5.746512 0.978423 3.226006 35 H 2.858041 2.264376 6.243402 3.360864 4.107435 36 H 2.451464 7.211835 10.601492 6.004567 6.788774 37 H 4.427234 8.675050 11.297769 6.503495 7.195589 38 H 6.777360 10.748084 12.584932 7.897601 8.693792 39 H 7.115853 9.693489 9.665396 5.728359 7.407735 40 H 4.910985 7.321471 7.920185 3.569747 5.583972 41 H 6.562220 4.515097 2.593322 2.247236 3.692666 42 H 8.885880 4.508840 2.598926 5.990174 6.013270 43 H 7.365881 2.559652 4.513849 5.766150 5.371836 44 H 4.112563 2.312554 6.123377 3.364487 2.072793 45 H 3.470331 3.842729 6.736311 2.720304 2.045498 46 H 4.222268 4.647415 5.539235 2.601402 5.140878 47 H 3.518847 4.380667 6.627280 3.931908 5.938105 48 H 4.645737 3.477142 4.927392 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418638 6.380610 0.000000 9 N 9.068416 11.139888 7.617360 0.000000 10 C 1.321541 1.358160 5.697724 9.826971 0.000000 11 C 2.203607 1.321642 5.615925 11.226381 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269801 4.340615 2.936963 9.934406 4.233513 14 C 4.597417 5.838522 2.467392 10.020239 5.689194 15 C 5.703167 6.831420 3.157241 10.328861 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960968 17 C 5.984667 7.994709 2.304952 7.760335 7.305162 18 C 5.194358 7.310561 1.376132 6.856445 6.497377 19 C 8.138209 10.270233 6.471681 1.163244 8.984154 20 C 5.559812 7.790017 2.454844 5.389723 6.779434 21 C 6.445872 8.704060 3.724361 4.831495 7.628917 22 C 7.158504 9.412138 4.867715 3.508887 8.229653 23 C 7.090999 9.290993 5.075289 2.592341 8.059502 24 C 6.293164 8.437413 4.238790 3.509739 7.255684 25 C 5.477165 7.648073 2.858159 4.832670 6.575353 26 C 3.964578 4.233875 4.395560 11.256470 4.548120 27 C 4.295322 4.257515 5.159176 11.407779 4.599852 28 C 5.361560 4.785050 6.514160 12.717349 5.413766 29 C 6.062361 5.263813 7.187358 13.814382 6.108306 30 C 5.833133 5.240325 6.663798 13.698327 6.068673 31 C 4.854136 4.745707 5.331746 12.485014 5.339365 32 H 2.100447 2.150474 6.321513 9.521534 1.081604 33 H 3.231117 2.150031 6.100526 12.171422 3.146382 34 H 3.231084 4.974771 1.877823 8.086144 4.341708 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847945 8.886473 3.348828 7.721685 8.157810 37 H 6.807875 9.029009 4.065802 5.637417 8.021739 38 H 7.978717 10.218757 5.828274 3.489238 9.021065 39 H 6.566787 8.585637 4.881136 3.491242 7.400379 40 H 5.096752 7.144603 2.510970 5.648938 6.162178 41 H 4.079308 4.321759 4.904913 10.593070 4.390197 42 H 7.000115 5.970284 8.263761 14.812605 6.916891 43 H 6.638020 5.933146 7.425974 14.616238 6.853794 44 H 3.261437 3.969497 4.054149 10.892015 4.124919 45 H 2.523507 4.200100 2.743279 9.134701 3.759601 46 H 5.587950 6.846488 2.960305 9.582359 6.570374 47 H 6.615420 7.835778 3.473627 10.542384 7.682450 48 H 6.030449 6.810521 4.158380 11.272823 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322341 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505848 1.501838 2.481118 17 C 7.160550 4.732097 4.781801 3.914736 4.692343 18 C 6.613921 4.330549 4.227247 3.662227 4.346128 19 C 10.268403 8.882167 8.852261 8.889931 9.229540 20 C 7.312350 5.297711 5.226334 4.916486 5.464769 21 C 8.287063 6.321757 6.462859 6.129967 6.764718 22 C 9.156625 7.397723 7.523688 7.324265 7.872981 23 C 9.157511 7.596262 7.556287 7.515287 7.904199 24 C 8.284993 6.770664 6.533839 6.570069 6.832342 25 C 7.320081 5.580454 5.285007 5.210185 5.524690 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688572 28 C 4.182573 4.690993 3.804189 4.784425 4.698681 29 C 4.496912 5.048153 4.346782 5.135738 5.139445 30 C 4.208228 4.366491 3.844374 4.425791 4.667767 31 C 3.559313 3.092207 2.557135 3.118707 3.626218 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522510 4.802873 5.820034 34 H 4.350576 2.660072 1.921381 2.476194 3.053746 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079439 5.685577 5.840665 4.953336 5.698101 37 H 8.528198 6.466908 6.754097 6.299295 7.053283 38 H 9.988632 8.252611 8.483742 8.258395 8.858911 39 H 8.540206 7.240231 6.881404 7.045743 7.166028 40 H 6.785564 5.114587 4.578965 4.582309 4.737110 41 H 3.852733 3.801175 2.722401 3.875240 3.838501 42 H 5.321137 6.093245 5.431090 6.189599 6.110984 43 H 4.874655 5.049287 4.694473 5.099544 5.381285 44 H 2.731124 1.090579 2.193336 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403091 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759971 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717579 1.402858 26 C 3.850555 6.217556 5.716514 10.204961 6.706512 27 C 4.869222 7.215420 6.517948 10.423896 7.311291 28 C 6.129578 8.516498 7.877231 11.756439 8.695975 29 C 6.577051 8.976824 8.524915 12.813360 9.496712 30 C 5.864424 8.200837 7.933888 12.644178 9.045524 31 C 4.513502 6.829043 6.574370 11.408199 7.713342 32 H 6.750063 7.912171 7.014555 8.774514 7.084404 33 H 5.677942 7.566257 7.154217 11.183174 8.003301 34 H 2.417685 4.136962 3.113550 7.022922 3.710319 35 H 2.120965 4.271891 4.332028 9.781651 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824534 2.747043 2.727876 4.584582 2.163027 38 H 6.862695 5.078104 4.648515 2.672579 3.409081 39 H 6.175033 5.882356 4.631273 2.673415 3.409659 40 H 3.766229 4.026577 2.681055 4.593855 2.152746 41 H 4.889912 7.112158 6.239022 9.652582 6.843386 42 H 7.644923 10.048370 9.604957 13.828765 10.569446 43 H 6.509402 8.763862 8.638425 13.543821 9.826003 44 H 3.362189 5.082788 4.954845 9.800179 6.064188 45 H 2.556703 3.870130 3.483908 8.044567 4.413732 46 H 2.756316 4.798902 4.170231 8.520037 5.051935 47 H 2.703365 4.533287 4.421761 9.433927 5.597708 48 H 3.435156 5.727180 5.397663 10.191033 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969124 9.001195 8.951521 7.851819 6.651572 27 C 8.629574 9.523755 9.272714 8.061656 6.992808 28 C 10.015879 10.908189 10.631944 9.400236 8.358344 29 C 10.781462 11.774886 11.625482 10.447698 9.322476 30 C 10.267530 11.364180 11.378695 10.293611 9.075455 31 C 8.911662 10.034845 10.111946 9.078068 7.825091 32 H 7.842149 8.271940 7.995022 7.246029 6.760638 33 H 9.008443 9.964264 10.021280 9.128918 8.081800 34 H 5.033252 5.923271 5.770245 4.663026 3.473507 35 H 6.797714 8.063962 8.383911 7.524652 6.151383 36 H 2.939981 4.261402 5.278702 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177807 8.955685 8.572883 7.310724 6.345551 42 H 11.860106 12.841116 12.662304 11.464766 10.363035 43 H 11.002488 12.152005 12.249439 11.209531 9.957846 44 H 7.009828 8.164817 8.485271 7.726524 6.498001 45 H 5.332665 6.430649 6.739302 6.041350 4.860202 46 H 6.416356 7.395327 7.257580 6.091037 4.863678 47 H 6.811944 7.961176 8.093210 7.110817 5.799055 48 H 7.819024 8.911513 8.890391 7.765930 6.489636 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515591 5.422685 6.202812 6.990148 7.062972 33 H 3.023754 3.494105 3.862149 3.852097 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008486 5.061357 4.101103 36 H 7.271915 8.291042 9.587808 10.018604 9.198268 37 H 8.272811 9.075211 10.448444 11.099823 10.460955 38 H 9.976791 10.542742 11.928102 12.766002 12.310986 39 H 8.078132 8.101688 9.384568 10.524640 10.513314 40 H 5.842199 6.070960 7.414483 8.425342 8.267213 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903728 4.955804 4.027121 45 H 3.453104 4.465714 5.684365 6.108042 5.412634 46 H 3.330250 3.685967 4.787278 5.492701 5.259217 47 H 4.009713 4.749345 5.680523 6.003731 5.435138 48 H 2.665282 3.207412 3.967534 4.284918 3.887970 31 32 33 34 35 31 C 0.000000 32 H 6.375210 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969358 4.922950 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828064 8.716039 8.491584 5.176622 5.218849 37 H 9.081378 8.303346 9.184856 5.562229 6.814861 38 H 10.966952 9.020299 10.801443 6.945574 8.936776 39 H 9.376434 7.299166 9.407941 4.962589 8.061073 40 H 7.075017 6.415151 7.504614 2.705075 5.604128 41 H 3.371173 5.063758 4.074934 3.175280 4.530898 42 H 3.392059 7.749063 4.614314 6.934011 6.070670 43 H 2.137670 7.868333 3.948381 6.553170 4.571866 44 H 2.794453 5.162732 2.689579 3.640505 2.568622 45 H 4.095214 4.609908 3.795315 2.551382 3.053847 46 H 4.260980 7.304634 6.152232 2.619818 3.063715 47 H 4.434543 8.526435 6.747287 3.867971 2.518158 48 H 3.081187 7.766449 5.620255 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324953 0.000000 38 H 4.727222 2.463015 0.000000 39 H 6.303755 4.963536 4.307103 0.000000 40 H 4.756814 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734805 9.995699 7.248872 5.381758 42 H 11.086741 12.184357 13.836680 11.499568 9.446323 43 H 9.712738 11.112603 13.068034 11.481106 9.189819 44 H 5.968984 7.012503 8.966031 8.252803 6.073938 45 H 4.769150 5.426118 7.242936 6.626439 4.572972 46 H 5.815110 6.862374 8.426552 6.310625 3.969437 47 H 5.433246 7.012694 8.901427 7.516262 5.117750 48 H 6.732372 8.112311 9.908608 8.019866 5.635953 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952276 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524195 6.456855 6.094372 4.759445 4.398747 47 H 4.917300 6.927240 6.016208 4.914886 4.843466 48 H 3.562547 5.190044 4.588582 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596250755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052276387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000024 0.000006 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3118 1520. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000343 -0.000003061 -0.000001936 2 9 -0.000000492 -0.000001505 -0.000000882 3 9 0.000002217 0.000002847 0.000001367 4 8 0.000000652 0.000000804 0.000000440 5 7 -0.000001983 0.000000740 0.000001051 6 7 -0.000002374 0.000001431 0.000001325 7 7 -0.000002792 0.000002312 0.000002048 8 7 0.000000429 -0.000000969 -0.000000650 9 7 0.000000075 0.000001720 0.000001161 10 6 -0.000002754 0.000002259 0.000002225 11 6 -0.000002545 0.000001048 0.000001230 12 6 -0.000001335 -0.000000175 0.000000115 13 6 0.000000075 -0.000000144 -0.000000103 14 6 0.000000836 -0.000001177 -0.000001078 15 6 0.000002307 -0.000001123 -0.000001275 16 6 0.000000419 -0.000001747 -0.000001066 17 6 -0.000000301 -0.000002703 -0.000001651 18 6 0.000000019 -0.000001482 -0.000001029 19 6 -0.000000032 0.000001258 0.000000729 20 6 -0.000000039 -0.000000769 -0.000000618 21 6 -0.000000770 -0.000001268 -0.000000620 22 6 -0.000000820 -0.000000572 -0.000000192 23 6 0.000000130 0.000000458 0.000000345 24 6 0.000000751 0.000000990 0.000000470 25 6 0.000000724 0.000000356 0.000000021 26 6 0.000000580 0.000000260 0.000000009 27 6 0.000001150 0.000001388 0.000000715 28 6 0.000001554 0.000001786 0.000000756 29 6 0.000001182 0.000001062 0.000000435 30 6 0.000000464 -0.000000051 -0.000000080 31 6 0.000000276 -0.000000449 -0.000000385 32 1 -0.000003010 0.000003063 0.000002697 33 1 -0.000002266 0.000000814 0.000001020 34 1 0.000000562 0.000000494 0.000000100 35 1 0.000000393 -0.000001969 -0.000001359 36 1 -0.000000789 -0.000003294 -0.000001993 37 1 -0.000001377 -0.000002125 -0.000001054 38 1 -0.000001342 -0.000000949 -0.000000306 39 1 0.000001358 0.000001859 0.000000891 40 1 0.000001334 0.000000662 0.000000172 41 1 0.000001512 0.000001975 0.000000953 42 1 0.000001463 0.000001389 0.000000566 43 1 0.000000220 -0.000000642 -0.000000463 44 1 -0.000001835 -0.000001043 -0.000000185 45 1 -0.000001726 -0.000000677 -0.000000095 46 1 0.000002783 -0.000000361 -0.000000845 47 1 0.000002796 -0.000001867 -0.000001836 48 1 0.000002667 -0.000000854 -0.000001140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001388 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 0.000000039 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= 2.64D-11 DEPred=-1.02D-11 R=-2.58D+00 Trust test=-2.58D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.03509867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 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2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-1.064076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981728 6.703366 2 9 0 -2.019126 10.795482 2.824707 3 9 0 2.458107 9.483320 0.049522 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084609 11.154930 5.098721 6 7 0 2.103596 10.869121 5.935405 7 7 0 2.711651 12.476439 4.463107 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270359 11.915543 10 6 0 3.051750 11.688494 5.515758 11 6 0 1.465382 12.105471 4.226603 12 6 0 -0.144991 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375313 7.097885 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295844 8.059984 18 6 0 -0.887850 7.036261 7.763465 19 6 0 3.017120 4.742022 11.213143 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089559 6.420080 10.051924 22 6 0 0.857725 5.856843 10.892158 23 6 0 2.035655 5.320762 10.350528 24 6 0 2.253396 5.355779 8.965937 25 6 0 1.296615 5.918289 8.134725 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200297 9.326766 2.029629 28 6 0 1.345772 9.805286 0.735363 29 6 0 0.387842 10.604194 0.126931 30 6 0 -0.755479 10.928776 0.851344 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022041 11.722462 5.992464 33 1 0 0.810997 12.491640 3.458161 34 1 0 0.855568 7.946883 5.349865 35 1 0 -2.243422 8.954074 4.123288 36 1 0 -2.739601 7.103068 8.977560 37 1 0 -0.985858 6.854413 10.483509 38 1 0 0.697909 5.836676 11.965256 39 1 0 3.166196 4.940366 8.551267 40 1 0 1.456549 5.940828 7.062122 41 1 0 1.970597 8.710536 2.476549 42 1 0 0.536250 10.961488 -0.886376 43 1 0 -1.537083 11.549959 0.426746 44 1 0 -0.973298 11.057950 4.870498 45 1 0 -0.280341 10.077085 6.175392 46 1 0 -0.495812 6.482835 3.648752 47 1 0 -2.271329 6.491208 3.599232 48 1 0 -1.345530 7.410962 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412414 3.864390 5.493194 2.824617 0.000000 6 N 5.910256 5.165143 6.057205 3.048401 1.349096 7 N 7.602416 5.281119 5.338799 4.407882 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619929 13.031490 8.923526 10.065971 10 C 7.191937 5.809733 5.924098 3.986392 2.080445 11 C 6.560654 3.977836 5.030823 3.744482 1.345030 12 C 4.052735 3.006708 5.793420 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744723 3.804173 5.649428 2.945058 5.024436 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299910 9.521807 4.943128 5.870295 18 C 2.541923 6.308951 8.757193 4.029347 5.287239 19 C 8.184716 11.505391 12.141616 7.890484 9.068966 20 C 3.980243 7.582669 9.428238 4.687317 5.980282 21 C 4.700862 8.666028 10.766712 6.000072 6.952100 22 C 6.075454 9.886870 11.544492 6.878657 7.853987 23 C 6.760071 10.151443 11.118277 6.680708 7.907179 24 C 6.290422 9.249839 9.827561 5.533091 7.067643 25 C 4.973109 7.935833 8.912295 4.403708 6.056787 26 C 5.254105 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574783 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984312 6.884016 6.540505 4.705182 3.122399 33 H 6.735186 3.359733 4.835470 4.234688 2.133798 34 H 4.082473 4.770199 5.746511 0.978423 3.226003 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211838 10.601492 6.004570 6.788782 37 H 4.427232 8.675074 11.297792 6.503519 7.195639 38 H 6.777358 10.748101 12.584952 7.897620 8.693829 39 H 7.115856 9.693474 9.665375 5.728339 7.407690 40 H 4.910990 7.321453 7.920159 3.569716 5.583918 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013277 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112572 2.312554 6.123382 3.364487 2.072794 45 H 3.470340 3.842728 6.736314 2.720302 2.045497 46 H 4.222265 4.647414 5.539223 2.601402 5.140876 47 H 3.518838 4.380670 6.627272 3.931908 5.938105 48 H 4.645732 3.477143 4.927385 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380605 0.000000 9 N 9.068412 11.139879 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203607 1.321642 5.615922 11.226376 2.086229 12 C 2.429331 3.594722 3.342535 9.958030 3.465684 13 C 3.269804 4.340611 2.936964 9.934408 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831416 3.157243 10.328865 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984671 7.994716 2.304952 7.760336 7.305166 18 C 5.194360 7.310562 1.376132 6.856446 6.497377 19 C 8.138205 10.270225 6.471682 1.163244 8.984145 20 C 5.559812 7.790015 2.454844 5.389724 6.779432 21 C 6.445900 8.704088 3.724365 4.831495 7.628946 22 C 7.158528 9.412162 4.867718 3.508887 8.229676 23 C 7.090996 9.290986 5.075290 2.592341 8.059495 24 C 6.293132 8.437374 4.238788 3.509740 7.255645 25 C 5.477131 7.648035 2.858156 4.832670 6.575313 26 C 3.964585 4.233875 4.395561 11.256473 4.548125 27 C 4.295334 4.257516 5.159175 11.407782 4.599862 28 C 5.361575 4.785056 6.514159 12.717353 5.413780 29 C 6.062373 5.263821 7.187358 13.814385 6.108320 30 C 5.833141 5.240332 6.663799 13.698330 6.068683 31 C 4.854142 4.745710 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321508 9.521522 1.081604 33 H 3.231117 2.150031 6.100523 12.171418 3.146382 34 H 3.231084 4.974762 1.877824 8.086147 4.341703 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847950 8.886482 3.348829 7.721688 8.157815 37 H 6.807926 9.029064 4.065809 5.637416 8.021793 38 H 7.978757 10.218799 5.828278 3.489238 9.021107 39 H 6.566733 8.585573 4.881133 3.491243 7.400313 40 H 5.096689 7.144535 2.510964 5.648938 6.162108 41 H 4.079322 4.321759 4.904912 10.593074 4.390207 42 H 7.000129 5.970294 8.263760 14.812609 6.916906 43 H 6.638028 5.933154 7.425975 14.616240 6.853804 44 H 3.261435 3.969500 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743279 9.134701 3.759599 46 H 5.587952 6.846479 2.960308 9.582365 6.570372 47 H 6.615421 7.835774 3.473626 10.542385 7.682449 48 H 6.030454 6.810518 4.158382 11.272829 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501838 2.481118 17 C 7.160558 4.732106 4.781804 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268399 8.882168 8.852264 8.889932 9.229544 20 C 7.312350 5.297715 5.226337 4.916487 5.464770 21 C 8.287091 6.321782 6.462874 6.129972 6.764716 22 C 9.156649 7.397743 7.523701 7.324269 7.872980 23 C 9.157508 7.596264 7.556290 7.515289 7.904202 24 C 8.284962 6.770647 6.533830 6.570067 6.832349 25 C 7.320049 5.580435 5.284996 5.210182 5.524698 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631827 3.688566 28 C 4.182573 4.690997 3.804189 4.784422 4.698674 29 C 4.496914 5.048156 4.346782 5.135736 5.139439 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522502 4.802870 5.820026 34 H 4.350568 2.660071 1.921381 2.476193 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079450 5.685585 5.840669 4.953335 5.698097 37 H 8.528250 6.466950 6.754122 6.299304 7.053278 38 H 9.988672 8.252641 8.483760 8.258401 8.858908 39 H 8.540153 7.240201 6.881386 7.045738 7.166038 40 H 6.785504 5.114548 4.578939 4.582304 4.737124 41 H 3.852728 3.801178 2.722401 3.875237 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874660 5.049288 4.694473 5.099544 5.381283 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574372 11.408202 7.713345 32 H 6.750061 7.912173 7.014553 8.774502 7.084400 33 H 5.677943 7.566268 7.154222 11.183170 8.003303 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747036 2.727877 4.584581 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763864 8.638427 13.543823 9.826005 44 H 3.362193 5.082797 4.954850 9.800180 6.064192 45 H 2.556704 3.870139 3.483914 8.044568 4.413736 46 H 2.756317 4.798900 4.170232 8.520043 5.051937 47 H 2.703363 4.533279 4.421757 9.433928 5.597705 48 H 3.435156 5.727177 5.397663 10.191038 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969138 9.001208 8.951524 7.851810 6.651561 27 C 8.629588 9.523768 9.272716 8.061646 6.992796 28 C 10.015893 10.908202 10.631947 9.400226 8.358332 29 C 10.781476 11.774899 11.625485 10.447688 9.322465 30 C 10.267544 11.364192 11.378697 10.293602 9.075445 31 C 8.911676 10.034857 10.111948 9.078059 7.825081 32 H 7.842176 8.271964 7.995012 7.245985 6.760595 33 H 9.008471 9.964287 10.021278 9.128890 8.081770 34 H 5.033266 5.923284 5.770248 4.663017 3.473495 35 H 6.797719 8.063966 8.383912 7.524649 6.151380 36 H 2.939975 4.261399 5.278705 5.289913 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177821 8.955698 8.572885 7.310714 6.345538 42 H 11.860120 12.841129 12.662307 11.464756 10.363024 43 H 11.002502 12.152018 12.249442 11.209522 9.957836 44 H 7.009851 8.164836 8.485273 7.726508 6.497984 45 H 5.332691 6.430670 6.739303 6.041333 4.860181 46 H 6.416354 7.395327 7.257585 6.091048 4.863688 47 H 6.811932 7.961166 8.093211 7.110827 5.799066 48 H 7.819024 8.911514 8.890396 7.765937 6.489643 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422699 6.202830 6.990165 7.062984 33 H 3.023745 3.494093 3.862138 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061356 4.101102 36 H 7.271917 8.291042 9.587808 10.018604 9.198270 37 H 8.272836 9.075235 10.448468 11.099848 10.460980 38 H 9.976810 10.542762 11.928122 12.766022 12.311006 39 H 8.078113 8.101668 9.384548 10.524620 10.513296 40 H 5.842175 6.070933 7.414458 8.425319 8.267191 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955807 4.027124 45 H 3.453105 4.465716 5.684368 6.108044 5.412635 46 H 3.330246 3.685958 4.787268 5.492692 5.259212 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967528 4.284912 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375217 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969354 4.922940 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828066 8.716043 8.491597 5.176625 5.218848 37 H 9.081403 8.303399 9.184908 5.562252 6.814870 38 H 10.966972 9.020342 10.801482 6.945592 8.936782 39 H 9.376416 7.299093 9.407891 4.962572 8.061067 40 H 7.074995 6.415077 7.504559 2.705044 5.604122 41 H 3.371173 5.063771 4.074920 3.175279 4.530896 42 H 3.392059 7.749081 4.614309 6.934010 6.070669 43 H 2.137670 7.868344 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152220 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620247 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324936 0.000000 38 H 4.727214 2.463013 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756825 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734828 9.995718 7.248851 5.381729 42 H 11.086741 12.184381 13.836700 11.499548 9.446300 43 H 9.712740 11.112627 13.068054 11.481088 9.189799 44 H 5.968993 7.012544 8.966060 8.252775 6.073904 45 H 4.769160 5.426163 7.242967 6.626408 4.572931 46 H 5.815108 6.862369 8.426550 6.310639 3.969456 47 H 5.433237 7.012676 8.901413 7.516278 5.117773 48 H 6.732368 8.112309 9.908607 8.019875 5.635964 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506314 0.000000 45 H 4.540443 7.163627 6.065946 1.773424 0.000000 46 H 3.524186 6.456846 6.094367 4.759446 4.398747 47 H 4.917293 6.927234 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594122343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050148105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000025 -0.000006 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2792 2673. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000165 -0.000003115 -0.000002011 2 9 -0.000000441 -0.000001528 -0.000000890 3 9 0.000002194 0.000002866 0.000001364 4 8 0.000000631 0.000000798 0.000000313 5 7 -0.000002040 0.000000736 0.000000797 6 7 -0.000002240 0.000001456 0.000001489 7 7 -0.000002863 0.000002232 0.000002033 8 7 0.000000384 -0.000000909 -0.000000691 9 7 0.000000018 0.000001778 0.000001108 10 6 -0.000002753 0.000002281 0.000002139 11 6 -0.000002342 0.000001271 0.000001435 12 6 -0.000001508 -0.000000498 0.000000067 13 6 0.000000232 -0.000000063 -0.000000137 14 6 0.000000727 -0.000001361 -0.000000936 15 6 0.000002395 -0.000001045 -0.000001187 16 6 0.000000369 -0.000001587 -0.000001226 17 6 -0.000000434 -0.000002665 -0.000001653 18 6 0.000000007 -0.000001497 -0.000000963 19 6 0.000000111 0.000001133 0.000000836 20 6 -0.000000008 -0.000000828 -0.000000448 21 6 -0.000000743 -0.000001223 -0.000000686 22 6 -0.000000692 -0.000000604 -0.000000239 23 6 -0.000000107 0.000000594 0.000000330 24 6 0.000000754 0.000000974 0.000000427 25 6 0.000000739 0.000000280 0.000000071 26 6 0.000000515 0.000000294 0.000000098 27 6 0.000001278 0.000001415 0.000000583 28 6 0.000001529 0.000001749 0.000000884 29 6 0.000001213 0.000001076 0.000000403 30 6 0.000000544 -0.000000050 -0.000000205 31 6 0.000000126 -0.000000416 -0.000000223 32 1 -0.000003046 0.000003078 0.000002654 33 1 -0.000002283 0.000000774 0.000001042 34 1 0.000000552 0.000000438 0.000000260 35 1 0.000000362 -0.000001945 -0.000001359 36 1 -0.000000716 -0.000003333 -0.000001978 37 1 -0.000001383 -0.000002077 -0.000001058 38 1 -0.000001325 -0.000000931 -0.000000316 39 1 0.000001349 0.000001828 0.000000903 40 1 0.000001315 0.000000660 0.000000108 41 1 0.000001499 0.000001981 0.000000941 42 1 0.000001447 0.000001389 0.000000588 43 1 0.000000210 -0.000000640 -0.000000473 44 1 -0.000001851 -0.000000989 -0.000000297 45 1 -0.000001740 -0.000000653 -0.000000011 46 1 0.000002742 -0.000000368 -0.000000865 47 1 0.000002772 -0.000001896 -0.000001855 48 1 0.000002666 -0.000000859 -0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000025 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= -6.37D-12 DEPred=-1.06D-11 R= 5.98D-01 Trust test= 5.98D-01 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.08098742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94219 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D11 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0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-3.502062D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981727 6.703364 2 9 0 -2.019127 10.795478 2.824706 3 9 0 2.458113 9.483330 0.049527 4 8 0 1.048859 8.394395 4.501524 5 7 0 1.084606 11.154930 5.098721 6 7 0 2.103595 10.869120 5.935402 7 7 0 2.711642 12.476447 4.463110 8 7 0 -0.528919 7.361614 6.475421 9 7 0 3.815433 4.270357 11.915542 10 6 0 3.051745 11.688498 5.515757 11 6 0 1.465373 12.105477 4.226608 12 6 0 -0.144993 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387788 8.320200 4.370313 15 6 0 -1.375310 7.097882 3.445199 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201534 7.295844 8.059983 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017119 4.742020 11.213142 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089549 6.420100 10.051925 22 6 0 0.857735 5.856862 10.892159 23 6 0 2.035654 5.320760 10.350527 24 6 0 2.253386 5.355757 8.965934 25 6 0 1.296606 5.918269 8.134722 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200300 9.326770 2.029631 28 6 0 1.345776 9.805291 0.735366 29 6 0 0.387847 10.604199 0.126933 30 6 0 -0.755477 10.928777 0.851346 31 6 0 -0.898597 10.448953 2.144232 32 1 0 4.022038 11.722466 5.992461 33 1 0 0.810985 12.491647 3.458169 34 1 0 0.855569 7.946881 5.349865 35 1 0 -2.243421 8.954070 4.123286 36 1 0 -2.739599 7.103068 8.977560 37 1 0 -0.985839 6.854449 10.483510 38 1 0 0.697927 5.836711 11.965259 39 1 0 3.166178 4.940329 8.551262 40 1 0 1.456531 5.940792 7.062117 41 1 0 1.970601 8.710541 2.476551 42 1 0 0.536255 10.961494 -0.886372 43 1 0 -1.537081 11.549959 0.426746 44 1 0 -0.973301 11.057945 4.870497 45 1 0 -0.280343 10.077082 6.175392 46 1 0 -0.495809 6.482832 3.648752 47 1 0 -2.271326 6.491204 3.599228 48 1 0 -1.345525 7.410959 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412411 3.864390 5.493190 2.824619 0.000000 6 N 5.910255 5.165142 6.057196 3.048400 1.349096 7 N 7.602413 5.281117 5.338796 4.407888 2.190356 8 N 2.553866 5.228754 7.397037 2.729888 4.346034 9 N 9.345298 12.619928 13.031489 8.923524 10.065972 10 C 7.191936 5.809732 5.924089 3.986394 2.080445 11 C 6.560650 3.977835 5.030824 3.744488 1.345030 12 C 4.052731 3.006708 5.793418 2.422942 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649432 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299908 9.521807 4.943126 5.870291 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505389 12.141614 7.890482 9.068967 20 C 3.980243 7.582667 9.428238 4.687316 5.980280 21 C 4.700863 8.666020 10.766705 6.000064 6.952085 22 C 6.075454 9.886863 11.544485 6.878649 7.853974 23 C 6.760070 10.151442 11.118276 6.680706 7.907180 24 C 6.290420 9.249843 9.827567 5.533097 7.067657 25 C 4.973107 7.935838 8.912302 4.403715 6.056803 26 C 5.254104 2.376366 3.627590 2.356926 2.961218 27 C 6.423440 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847050 3.620509 2.355493 4.945424 5.050490 30 C 6.924629 2.347068 3.613778 4.796094 4.634355 31 C 5.592079 1.355991 4.072803 3.683832 3.627740 32 H 7.984311 6.884014 6.540493 4.705183 3.122399 33 H 6.735180 3.359732 4.835478 4.234696 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226004 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211837 10.601492 6.004568 6.788778 37 H 4.427233 8.675060 11.297779 6.503506 7.195611 38 H 6.777359 10.748091 12.584941 7.897610 8.693808 39 H 7.115854 9.693482 9.665387 5.728350 7.407715 40 H 4.910987 7.321463 7.920174 3.569734 5.583948 41 H 6.562220 4.515097 2.593321 2.247237 3.692669 42 H 8.885880 4.508840 2.598926 5.990174 6.013273 43 H 7.365882 2.559652 4.513849 5.766150 5.371838 44 H 4.112568 2.312553 6.123379 3.364487 2.072793 45 H 3.470336 3.842728 6.736313 2.720303 2.045498 46 H 4.222266 4.647415 5.539230 2.601402 5.140877 47 H 3.518842 4.380669 6.627276 3.931908 5.938105 48 H 4.645735 3.477143 4.927388 3.335227 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418637 6.380608 0.000000 9 N 9.068414 11.139884 7.617360 0.000000 10 C 1.321541 1.358160 5.697722 9.826967 0.000000 11 C 2.203607 1.321642 5.615924 11.226379 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269803 4.340613 2.936964 9.934407 4.233513 14 C 4.597418 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157242 10.328863 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984670 7.994713 2.304952 7.760335 7.305165 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138207 10.270229 6.471681 1.163244 8.984150 20 C 5.559812 7.790016 2.454844 5.389723 6.779433 21 C 6.445884 8.704072 3.724363 4.831495 7.628930 22 C 7.158515 9.412149 4.867716 3.508887 8.229663 23 C 7.090997 9.290990 5.075290 2.592341 8.059499 24 C 6.293149 8.437396 4.238789 3.509739 7.255667 25 C 5.477150 7.648056 2.858158 4.832670 6.575335 26 C 3.964581 4.233875 4.395560 11.256471 4.548122 27 C 4.295328 4.257516 5.159175 11.407781 4.599857 28 C 5.361567 4.785053 6.514160 12.717351 5.413772 29 C 6.062366 5.263817 7.187358 13.814383 6.108312 30 C 5.833136 5.240328 6.663798 13.698329 6.068677 31 C 4.854139 4.745708 5.331747 12.485015 5.339368 32 H 2.100447 2.150474 6.321510 9.521528 1.081604 33 H 3.231117 2.150031 6.100524 12.171420 3.146382 34 H 3.231084 4.974767 1.877824 8.086145 4.341705 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847948 8.886478 3.348828 7.721686 8.157813 37 H 6.807897 9.029033 4.065805 5.637416 8.021763 38 H 7.978735 10.218776 5.828276 3.489238 9.021083 39 H 6.566763 8.585608 4.881135 3.491242 7.400349 40 H 5.096724 7.144573 2.510968 5.648938 6.162147 41 H 4.079314 4.321760 4.904913 10.593072 4.390202 42 H 7.000121 5.970289 8.263761 14.812607 6.916898 43 H 6.638024 5.933150 7.425974 14.616239 6.853798 44 H 3.261436 3.969499 4.054149 10.892015 4.124919 45 H 2.523505 4.200100 2.743278 9.134701 3.759600 46 H 5.587951 6.846484 2.960306 9.582362 6.570374 47 H 6.615421 7.835777 3.473627 10.542385 7.682450 48 H 6.030451 6.810520 4.158381 11.272826 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160554 4.732102 4.781802 3.914735 4.692341 18 C 6.613922 4.330552 4.227248 3.662228 4.346127 19 C 10.268401 8.882167 8.852262 8.889932 9.229542 20 C 7.312350 5.297713 5.226336 4.916486 5.464770 21 C 8.287075 6.321768 6.462866 6.129969 6.764717 22 C 9.156636 7.397731 7.523694 7.324266 7.872981 23 C 9.157510 7.596263 7.556289 7.515288 7.904201 24 C 8.284979 6.770656 6.533835 6.570068 6.832345 25 C 7.320067 5.580445 5.285002 5.210184 5.524694 26 C 3.187388 2.502702 1.520221 2.534739 3.001855 27 C 3.552208 3.558088 2.529177 3.631828 3.688569 28 C 4.182574 4.690995 3.804189 4.784423 4.698678 29 C 4.496913 5.048154 4.346782 5.135737 5.139443 30 C 4.208229 4.366492 3.844374 4.425791 4.667765 31 C 3.559313 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522507 4.802872 5.820031 34 H 4.350573 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079445 5.685582 5.840667 4.953335 5.698099 37 H 8.528221 6.466926 6.754108 6.299299 7.053280 38 H 9.988649 8.252624 8.483750 8.258397 8.858909 39 H 8.540182 7.240217 6.881396 7.045741 7.166033 40 H 6.785538 5.114569 4.578953 4.582307 4.737117 41 H 3.852732 3.801177 2.722401 3.875238 3.838498 42 H 5.321139 6.093246 5.431090 6.189597 6.110981 43 H 4.874657 5.049287 4.694473 5.099544 5.381284 44 H 2.731126 1.090579 2.193337 2.813757 4.227906 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982833 4.209785 2.771397 2.166148 1.092356 47 H 6.773225 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204963 6.706512 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516498 7.877232 11.756440 8.695975 29 C 6.577050 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200838 7.933889 12.644179 9.045525 31 C 4.513502 6.829044 6.574371 11.408200 7.713343 32 H 6.750062 7.912173 7.014555 8.774508 7.084402 33 H 5.677943 7.566263 7.154219 11.183172 8.003302 34 H 2.417685 4.136963 3.113551 7.022924 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824536 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763863 8.638426 13.543822 9.826003 44 H 3.362191 5.082793 4.954847 9.800179 6.064189 45 H 2.556703 3.870134 3.483911 8.044568 4.413734 46 H 2.756316 4.798900 4.170232 8.520040 5.051936 47 H 2.703364 4.533283 4.421759 9.433928 5.597707 48 H 3.435156 5.727178 5.397663 10.191035 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969130 9.001201 8.951523 7.851815 6.651567 27 C 8.629580 9.523761 9.272715 8.061652 6.992803 28 C 10.015885 10.908195 10.631946 9.400231 8.358339 29 C 10.781468 11.774892 11.625483 10.447694 9.322471 30 C 10.267536 11.364185 11.378696 10.293607 9.075451 31 C 8.911668 10.034850 10.111947 9.078064 7.825087 32 H 7.842161 8.271951 7.995017 7.246009 6.760619 33 H 9.008456 9.964274 10.021279 9.128905 8.081787 34 H 5.033258 5.923277 5.770246 4.663022 3.473501 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955691 8.572884 7.310720 6.345546 42 H 11.860112 12.841122 12.662306 11.464762 10.363030 43 H 11.002494 12.152010 12.249440 11.209527 9.957841 44 H 7.009838 8.164825 8.485272 7.726517 6.497993 45 H 5.332676 6.430658 6.739302 6.041342 4.860192 46 H 6.416355 7.395327 7.257583 6.091042 4.863683 47 H 6.811939 7.961172 8.093211 7.110822 5.799060 48 H 7.819024 8.911513 8.890393 7.765933 6.489640 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422692 6.202820 6.990156 7.062977 33 H 3.023751 3.494100 3.862145 3.852095 3.419341 34 H 3.192817 3.612047 4.998759 5.878700 5.632393 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272822 9.075222 10.448455 11.099834 10.460966 38 H 9.976799 10.542751 11.928111 12.766011 12.310995 39 H 8.078124 8.101680 9.384559 10.524631 10.513306 40 H 5.842188 6.070948 7.414472 8.425332 8.267203 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027122 45 H 3.453104 4.465715 5.684366 6.108043 5.412634 46 H 3.330249 3.685963 4.787274 5.492697 5.259215 47 H 4.009713 4.749343 5.680520 6.003728 5.435137 48 H 2.665282 3.207410 3.967531 4.284915 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969356 4.922946 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828065 8.716042 8.491591 5.176623 5.218849 37 H 9.081389 8.303369 9.184878 5.562239 6.814864 38 H 10.966961 9.020318 10.801460 6.945582 8.936778 39 H 9.376426 7.299133 9.407919 4.962582 8.061070 40 H 7.075007 6.415118 7.504590 2.705061 5.604125 41 H 3.371173 5.063764 4.074929 3.175280 4.530897 42 H 3.392059 7.749071 4.614313 6.934011 6.070669 43 H 2.137670 7.868338 3.948382 6.553170 4.571866 44 H 2.794453 5.162732 2.689582 3.640505 2.568623 45 H 4.095214 4.609906 3.795316 2.551382 3.053846 46 H 4.260978 7.304634 6.152227 2.619818 3.063715 47 H 4.434543 8.526435 6.747285 3.867971 2.518158 48 H 3.081186 7.766451 5.620252 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324945 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303759 4.963535 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734816 9.995708 7.248863 5.381746 42 H 11.086741 12.184368 13.836689 11.499559 9.446313 43 H 9.712739 11.112613 13.068043 11.481098 9.189810 44 H 5.968989 7.012521 8.966044 8.252790 6.073923 45 H 4.769155 5.426137 7.242949 6.626425 4.572954 46 H 5.815108 6.862372 8.426551 6.310632 3.969446 47 H 5.433242 7.012686 8.901421 7.516270 5.117761 48 H 6.732370 8.112310 9.908607 8.019870 5.635958 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952277 4.506312 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524191 6.456851 6.094370 4.759446 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190040 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595190908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051216613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3530 3319. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000286 -0.000003086 -0.000001947 2 9 -0.000000491 -0.000001508 -0.000000885 3 9 0.000002199 0.000002856 0.000001374 4 8 0.000000643 0.000000803 0.000000392 5 7 -0.000002037 0.000000707 0.000000993 6 7 -0.000002308 0.000001419 0.000001378 7 7 -0.000002825 0.000002267 0.000002080 8 7 0.000000438 -0.000000962 -0.000000664 9 7 0.000000027 0.000001754 0.000001118 10 6 -0.000002760 0.000002300 0.000002171 11 6 -0.000002425 0.000001142 0.000001267 12 6 -0.000001396 -0.000000271 0.000000117 13 6 0.000000140 -0.000000128 -0.000000095 14 6 0.000000803 -0.000001232 -0.000001037 15 6 0.000002333 -0.000001102 -0.000001251 16 6 0.000000398 -0.000001697 -0.000001117 17 6 -0.000000361 -0.000002693 -0.000001638 18 6 0.000000005 -0.000001478 -0.000001020 19 6 0.000000141 0.000001147 0.000000874 20 6 -0.000000026 -0.000000792 -0.000000553 21 6 -0.000000773 -0.000001251 -0.000000663 22 6 -0.000000863 -0.000000552 -0.000000177 23 6 0.000000018 0.000000523 0.000000297 24 6 0.000000771 0.000000992 0.000000376 25 6 0.000000707 0.000000350 0.000000032 26 6 0.000000561 0.000000278 0.000000043 27 6 0.000001193 0.000001394 0.000000670 28 6 0.000001562 0.000001775 0.000000772 29 6 0.000001176 0.000001067 0.000000439 30 6 0.000000493 -0.000000054 -0.000000122 31 6 0.000000240 -0.000000430 -0.000000357 32 1 -0.000003036 0.000003063 0.000002681 33 1 -0.000002286 0.000000799 0.000001010 34 1 0.000000549 0.000000489 0.000000142 35 1 0.000000385 -0.000001962 -0.000001360 36 1 -0.000000765 -0.000003303 -0.000001998 37 1 -0.000001371 -0.000002119 -0.000001054 38 1 -0.000001328 -0.000000955 -0.000000292 39 1 0.000001373 0.000001846 0.000000904 40 1 0.000001334 0.000000663 0.000000156 41 1 0.000001512 0.000001973 0.000000955 42 1 0.000001459 0.000001388 0.000000574 43 1 0.000000220 -0.000000643 -0.000000464 44 1 -0.000001839 -0.000001022 -0.000000221 45 1 -0.000001732 -0.000000667 -0.000000064 46 1 0.000002773 -0.000000362 -0.000000849 47 1 0.000002788 -0.000001873 -0.000001840 48 1 0.000002666 -0.000000854 -0.000001147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001388 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 0.000000029 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= -4.55D-13 DEPred=-3.50D-12 R= 1.30D-01 Trust test= 1.30D-01 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.71329132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -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 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.867720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981726 6.703365 2 9 0 -2.019125 10.795484 2.824708 3 9 0 2.458104 9.483317 0.049521 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084611 11.154929 5.098720 6 7 0 2.103597 10.869121 5.935405 7 7 0 2.711654 12.476437 4.463105 8 7 0 -0.528919 7.361618 6.475424 9 7 0 3.815434 4.270361 11.915544 10 6 0 3.051752 11.688492 5.515757 11 6 0 1.465385 12.105469 4.226602 12 6 0 -0.144990 10.402898 5.142850 13 6 0 -0.085087 9.167215 4.201970 14 6 0 -1.387788 8.320205 4.370316 15 6 0 -1.375315 7.097887 3.445202 16 6 0 -1.519083 7.872605 5.797878 17 6 0 -2.201536 7.295842 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742024 11.213144 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089563 6.420073 10.051924 22 6 0 0.857721 5.856836 10.892158 23 6 0 2.035655 5.320763 10.350529 24 6 0 2.253400 5.355787 8.965938 25 6 0 1.296619 5.918297 8.134727 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200296 9.326765 2.029628 28 6 0 1.345770 9.805284 0.735362 29 6 0 0.387841 10.604193 0.126930 30 6 0 -0.755479 10.928777 0.851344 31 6 0 -0.898597 10.448956 2.144232 32 1 0 4.022044 11.722460 5.992463 33 1 0 0.811000 12.491638 3.458159 34 1 0 0.855568 7.946884 5.349865 35 1 0 -2.243422 8.954076 4.123289 36 1 0 -2.739603 7.103064 8.977559 37 1 0 -0.985864 6.854400 10.483508 38 1 0 0.697903 5.836664 11.965256 39 1 0 3.166203 4.940380 8.551269 40 1 0 1.456555 5.940840 7.062123 41 1 0 1.970595 8.710535 2.476547 42 1 0 0.536248 10.961486 -0.886377 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973297 11.057951 4.870498 45 1 0 -0.280339 10.077086 6.175392 46 1 0 -0.495814 6.482836 3.648752 47 1 0 -2.271331 6.491210 3.599233 48 1 0 -1.345532 7.410964 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890318 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412417 3.864390 5.493195 2.824617 0.000000 6 N 5.910259 5.165143 6.057208 3.048401 1.349096 7 N 7.602420 5.281119 5.338800 4.407881 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619930 13.031492 8.923526 10.065971 10 C 7.191940 5.809733 5.924100 3.986392 2.080445 11 C 6.560657 3.977835 5.030823 3.744481 1.345030 12 C 4.052738 3.006707 5.793421 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900253 2.441304 3.831318 15 C 3.744721 3.804173 5.649427 2.945058 5.024436 16 C 1.735699 4.199167 7.173285 2.923546 4.247552 17 C 1.715163 6.299911 9.521807 4.943128 5.870298 18 C 2.541923 6.308952 8.757194 4.029347 5.287240 19 C 8.184716 11.505391 12.141617 7.890484 9.068965 20 C 3.980243 7.582669 9.428238 4.687318 5.980282 21 C 4.700862 8.666031 10.766715 6.000075 6.952106 22 C 6.075454 9.886872 11.544495 6.878659 7.853992 23 C 6.760071 10.151443 11.118278 6.680708 7.907179 24 C 6.290422 9.249837 9.827559 5.533089 7.067637 25 C 4.973109 7.935831 8.912293 4.403705 6.056781 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574199 28 C 7.602110 4.082693 1.345856 4.032708 4.574784 29 C 7.847050 3.620508 2.355493 4.945423 5.050495 30 C 6.924631 2.347068 3.613778 4.796094 4.634358 31 C 5.592082 1.355991 4.072803 3.683832 3.627742 32 H 7.984315 6.884016 6.540507 4.705182 3.122399 33 H 6.735189 3.359733 4.835470 4.234687 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211840 10.601492 6.004571 6.788786 37 H 4.427232 8.675079 11.297797 6.503524 7.195649 38 H 6.777358 10.748105 12.584957 7.897624 8.693837 39 H 7.115856 9.693470 9.665371 5.728335 7.407681 40 H 4.910990 7.321449 7.920154 3.569710 5.583907 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013278 43 H 7.365884 2.559652 4.513849 5.766150 5.371841 44 H 4.112576 2.312553 6.123382 3.364487 2.072794 45 H 3.470343 3.842728 6.736315 2.720302 2.045497 46 H 4.222264 4.647414 5.539222 2.601402 5.140876 47 H 3.518835 4.380671 6.627270 3.931908 5.938105 48 H 4.645731 3.477143 4.927383 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380604 0.000000 9 N 9.068411 11.139877 7.617361 0.000000 10 C 1.321541 1.358160 5.697719 9.826961 0.000000 11 C 2.203607 1.321642 5.615921 11.226375 2.086229 12 C 2.429331 3.594723 3.342535 9.958030 3.465685 13 C 3.269804 4.340611 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467392 10.020242 5.689193 15 C 5.703170 6.831416 3.157243 10.328866 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984674 7.994719 2.304951 7.760336 7.305169 18 C 5.194361 7.310563 1.376132 6.856446 6.497378 19 C 8.138205 10.270224 6.471682 1.163244 8.984144 20 C 5.559812 7.790015 2.454844 5.389724 6.779432 21 C 6.445906 8.704094 3.724365 4.831495 7.628952 22 C 7.158533 9.412168 4.867718 3.508887 8.229682 23 C 7.090995 9.290986 5.075290 2.592341 8.059495 24 C 6.293125 8.437367 4.238788 3.509740 7.255638 25 C 5.477124 7.648028 2.858155 4.832671 6.575306 26 C 3.964585 4.233875 4.395561 11.256474 4.548126 27 C 4.295336 4.257517 5.159175 11.407783 4.599864 28 C 5.361576 4.785057 6.514159 12.717354 5.413782 29 C 6.062375 5.263822 7.187358 13.814386 6.108321 30 C 5.833142 5.240332 6.663799 13.698331 6.068684 31 C 4.854143 4.745710 5.331747 12.485017 5.339372 32 H 2.100447 2.150474 6.321507 9.521521 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231084 4.974761 1.877824 8.086147 4.341702 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847953 8.886486 3.348829 7.721689 8.157819 37 H 6.807936 9.029075 4.065810 5.637416 8.021804 38 H 7.978765 10.218808 5.828279 3.489238 9.021116 39 H 6.566722 8.585561 4.881132 3.491243 7.400301 40 H 5.096676 7.144522 2.510963 5.648938 6.162094 41 H 4.079323 4.321759 4.904912 10.593075 4.390208 42 H 7.000130 5.970295 8.263760 14.812609 6.916908 43 H 6.638028 5.933154 7.425975 14.616241 6.853804 44 H 3.261435 3.969501 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743278 9.134701 3.759599 46 H 5.587952 6.846479 2.960309 9.582367 6.570372 47 H 6.615421 7.835774 3.473627 10.542386 7.682449 48 H 6.030455 6.810518 4.158383 11.272830 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501838 2.481117 17 C 7.160561 4.732108 4.781805 3.914735 4.692338 18 C 6.613925 4.330556 4.227250 3.662228 4.346127 19 C 10.268398 8.882168 8.852264 8.889933 9.229546 20 C 7.312351 5.297716 5.226337 4.916487 5.464770 21 C 8.287097 6.321786 6.462877 6.129973 6.764715 22 C 9.156654 7.397746 7.523703 7.324270 7.872980 23 C 9.157507 7.596265 7.556290 7.515289 7.904203 24 C 8.284956 6.770643 6.533828 6.570067 6.832351 25 C 7.320043 5.580431 5.284993 5.210182 5.524699 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558090 2.529177 3.631826 3.688565 28 C 4.182573 4.690997 3.804189 4.784421 4.698673 29 C 4.496914 5.048156 4.346782 5.135736 5.139438 30 C 4.208231 4.366493 3.844374 4.425790 4.667762 31 C 3.559313 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522502 4.802870 5.820025 34 H 4.350566 2.660071 1.921380 2.476193 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079454 5.685588 5.840670 4.953335 5.698095 37 H 8.528261 6.466957 6.754127 6.299305 7.053277 38 H 9.988679 8.252647 8.483764 8.258402 8.858907 39 H 8.540143 7.240195 6.881382 7.045738 7.166040 40 H 6.785493 5.114540 4.578934 4.582303 4.737126 41 H 3.852728 3.801179 2.722402 3.875236 3.838494 42 H 5.321141 6.093249 5.431090 6.189596 6.110977 43 H 4.874660 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451512 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204965 6.706514 27 C 4.869221 7.215420 6.517949 10.423900 7.311293 28 C 6.129576 8.516499 7.877232 11.756443 8.695976 29 C 6.577050 8.976825 8.524917 12.813364 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829047 6.574373 11.408202 7.713345 32 H 6.750061 7.912176 7.014554 8.774501 7.084400 33 H 5.677943 7.566271 7.154223 11.183170 8.003303 34 H 2.417685 4.136965 3.113553 7.022926 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747035 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026585 2.681057 4.593855 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048371 9.604958 13.828769 10.569448 43 H 6.509403 8.763865 8.638428 13.543824 9.826005 44 H 3.362193 5.082800 4.954851 9.800180 6.064192 45 H 2.556705 3.870142 3.483915 8.044568 4.413737 46 H 2.756317 4.798899 4.170232 8.520045 5.051938 47 H 2.703362 4.533277 4.421756 9.433929 5.597706 48 H 3.435156 5.727175 5.397663 10.191039 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969141 9.001210 8.951524 7.851808 6.651559 27 C 8.629591 9.523770 9.272717 8.061644 6.992794 28 C 10.015896 10.908205 10.631948 9.400224 8.358330 29 C 10.781479 11.774902 11.625485 10.447686 9.322463 30 C 10.267547 11.364195 11.378698 10.293600 9.075443 31 C 8.911679 10.034860 10.111948 9.078057 7.825079 32 H 7.842183 8.271969 7.995011 7.245977 6.760587 33 H 9.008477 9.964292 10.021277 9.128884 8.081765 34 H 5.033268 5.923286 5.770248 4.663015 3.473492 35 H 6.797719 8.063967 8.383912 7.524649 6.151380 36 H 2.939974 4.261398 5.278705 5.289914 4.290119 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145171 1.084696 41 H 8.177824 8.955701 8.572886 7.310712 6.345536 42 H 11.860122 12.841132 12.662308 11.464754 10.363022 43 H 11.002505 12.152020 12.249442 11.209521 9.957834 44 H 7.009855 8.164839 8.485273 7.726505 6.497980 45 H 5.332695 6.430674 6.739303 6.041329 4.860177 46 H 6.416354 7.395327 7.257587 6.091050 4.863691 47 H 6.811930 7.961165 8.093211 7.110830 5.799069 48 H 7.819024 8.911514 8.890397 7.765939 6.489645 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422700 6.202832 6.990167 7.062985 33 H 3.023744 3.494092 3.862137 3.852090 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272841 9.075240 10.448473 11.099852 10.460984 38 H 9.976814 10.542766 11.928126 12.766026 12.311009 39 H 8.078110 8.101664 9.384544 10.524617 10.513292 40 H 5.842170 6.070928 7.414453 8.425314 8.267187 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973922 4.903733 4.955808 4.027124 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330246 3.685957 4.787267 5.492691 5.259211 47 H 4.009712 4.749339 5.680516 6.003725 5.435135 48 H 2.665281 3.207407 3.967527 4.284911 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375218 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969353 4.922939 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716047 8.491601 5.176626 5.218848 37 H 9.081407 8.303411 9.184917 5.562256 6.814871 38 H 10.966975 9.020352 10.801489 6.945595 8.936783 39 H 9.376413 7.299079 9.407882 4.962568 8.061066 40 H 7.074991 6.415063 7.504549 2.705037 5.604120 41 H 3.371173 5.063773 4.074919 3.175279 4.530895 42 H 3.392059 7.749083 4.614309 6.934010 6.070668 43 H 2.137670 7.868345 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689587 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551380 3.053845 46 H 4.260976 7.304633 6.152218 2.619820 3.063714 47 H 4.434543 8.526434 6.747281 3.867971 2.518159 48 H 3.081185 7.766454 5.620246 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324933 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303766 4.963535 4.307103 0.000000 40 H 4.756827 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734833 9.995722 7.248847 5.381724 42 H 11.086742 12.184386 13.836704 11.499545 9.446296 43 H 9.712741 11.112632 13.068057 11.481085 9.189795 44 H 5.968996 7.012551 8.966065 8.252769 6.073897 45 H 4.769163 5.426171 7.242973 6.626401 4.572923 46 H 5.815106 6.862368 8.426549 6.310642 3.969460 47 H 5.433234 7.012672 8.901411 7.516282 5.117778 48 H 6.732366 8.112308 9.908607 8.019878 5.635966 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506314 0.000000 45 H 4.540443 7.163628 6.065946 1.773424 0.000000 46 H 3.524184 6.456845 6.094367 4.759446 4.398747 47 H 4.917292 6.927233 6.016207 4.914888 4.843465 48 H 3.562542 5.190036 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593413289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049439083 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 984. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3569 1027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 984. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000173 -0.000003122 -0.000001990 2 9 -0.000000462 -0.000001524 -0.000000880 3 9 0.000002193 0.000002867 0.000001367 4 8 0.000000625 0.000000789 0.000000325 5 7 -0.000002061 0.000000656 0.000000863 6 7 -0.000002266 0.000001466 0.000001454 7 7 -0.000002808 0.000002208 0.000002100 8 7 0.000000421 -0.000000911 -0.000000725 9 7 0.000000010 0.000001781 0.000001101 10 6 -0.000002748 0.000002327 0.000002092 11 6 -0.000002349 0.000001287 0.000001413 12 6 -0.000001488 -0.000000455 0.000000083 13 6 0.000000230 -0.000000086 -0.000000125 14 6 0.000000740 -0.000001343 -0.000000959 15 6 0.000002390 -0.000001048 -0.000001194 16 6 0.000000372 -0.000001603 -0.000001195 17 6 -0.000000491 -0.000002651 -0.000001647 18 6 -0.000000005 -0.000001483 -0.000001001 19 6 0.000000037 0.000001181 0.000000775 20 6 0.000000013 -0.000000839 -0.000000431 21 6 -0.000000765 -0.000001221 -0.000000654 22 6 -0.000000647 -0.000000630 -0.000000250 23 6 -0.000000050 0.000000563 0.000000345 24 6 0.000000760 0.000000966 0.000000505 25 6 0.000000764 0.000000277 0.000000044 26 6 0.000000501 0.000000303 0.000000091 27 6 0.000001264 0.000001414 0.000000598 28 6 0.000001546 0.000001751 0.000000861 29 6 0.000001191 0.000001082 0.000000418 30 6 0.000000538 -0.000000055 -0.000000188 31 6 0.000000175 -0.000000427 -0.000000265 32 1 -0.000003055 0.000003070 0.000002658 33 1 -0.000002308 0.000000783 0.000001015 34 1 0.000000556 0.000000450 0.000000242 35 1 0.000000364 -0.000001948 -0.000001358 36 1 -0.000000718 -0.000003330 -0.000001979 37 1 -0.000001379 -0.000002075 -0.000001062 38 1 -0.000001327 -0.000000925 -0.000000316 39 1 0.000001337 0.000001831 0.000000900 40 1 0.000001309 0.000000657 0.000000110 41 1 0.000001502 0.000001979 0.000000944 42 1 0.000001451 0.000001389 0.000000584 43 1 0.000000214 -0.000000642 -0.000000472 44 1 -0.000001849 -0.000000990 -0.000000292 45 1 -0.000001739 -0.000000647 -0.000000026 46 1 0.000002745 -0.000000367 -0.000000863 47 1 0.000002773 -0.000001895 -0.000001855 48 1 0.000002666 -0.000000859 -0.000001159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000001387 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 0.000000024 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= -2.64D-11 DEPred=-5.87D-12 R= 4.49D+00 Trust test= 4.49D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.15629339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 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R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-4.115436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981724 6.703364 2 9 0 -2.019126 10.795479 2.824706 3 9 0 2.458111 9.483328 0.049526 4 8 0 1.048858 8.394395 4.501523 5 7 0 1.084607 11.154928 5.098722 6 7 0 2.103595 10.869118 5.935403 7 7 0 2.711646 12.476444 4.463110 8 7 0 -0.528919 7.361615 6.475422 9 7 0 3.815434 4.270360 11.915542 10 6 0 3.051747 11.688494 5.515758 11 6 0 1.465377 12.105475 4.226608 12 6 0 -0.144992 10.402895 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387788 8.320201 4.370313 15 6 0 -1.375312 7.097883 3.445199 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201535 7.295842 8.059982 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017120 4.742023 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089552 6.420095 10.051925 22 6 0 0.857733 5.856858 10.892159 23 6 0 2.035655 5.320762 10.350528 24 6 0 2.253389 5.355764 8.965935 25 6 0 1.296608 5.918274 8.134723 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200299 9.326769 2.029630 28 6 0 1.345775 9.805290 0.735365 29 6 0 0.387845 10.604199 0.126933 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022040 11.722462 5.992462 33 1 0 0.810990 12.491646 3.458169 34 1 0 0.855568 7.946882 5.349865 35 1 0 -2.243422 8.954071 4.123286 36 1 0 -2.739601 7.103065 8.977559 37 1 0 -0.985844 6.854441 10.483509 38 1 0 0.697923 5.836704 11.965258 39 1 0 3.166183 4.940339 8.551264 40 1 0 1.456536 5.940801 7.062118 41 1 0 1.970600 8.710540 2.476550 42 1 0 0.536254 10.961493 -0.886373 43 1 0 -1.537082 11.549960 0.426746 44 1 0 -0.973300 11.057946 4.870497 45 1 0 -0.280343 10.077083 6.175392 46 1 0 -0.495811 6.482832 3.648751 47 1 0 -2.271328 6.491206 3.599228 48 1 0 -1.345527 7.410960 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412413 3.864390 5.493191 2.824619 0.000000 6 N 5.910257 5.165142 6.057198 3.048399 1.349096 7 N 7.602416 5.281119 5.338797 4.407886 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619928 13.031489 8.923524 10.065969 10 C 7.191937 5.809733 5.924091 3.986393 2.080445 11 C 6.560653 3.977836 5.030824 3.744487 1.345030 12 C 4.052734 3.006708 5.793419 2.422942 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985715 5.900255 2.441304 3.831318 15 C 3.744723 3.804172 5.649432 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299909 9.521807 4.943127 5.870293 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505389 12.141615 7.890482 9.068964 20 C 3.980243 7.582667 9.428238 4.687316 5.980279 21 C 4.700863 8.666022 10.766706 6.000066 6.952087 22 C 6.075454 9.886864 11.544487 6.878651 7.853975 23 C 6.760070 10.151441 11.118276 6.680706 7.907177 24 C 6.290420 9.249842 9.827565 5.533095 7.067651 25 C 4.973107 7.935836 8.912301 4.403713 6.056797 26 C 5.254105 2.376366 3.627590 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574196 28 C 7.602111 4.082693 1.345856 4.032708 4.574780 29 C 7.847050 3.620509 2.355493 4.945424 5.050491 30 C 6.924630 2.347068 3.613778 4.796094 4.634356 31 C 5.592080 1.355991 4.072803 3.683832 3.627741 32 H 7.984313 6.884015 6.540496 4.705182 3.122399 33 H 6.735183 3.359734 4.835476 4.234694 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226003 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211838 10.601492 6.004569 6.788781 37 H 4.427233 8.675063 11.297782 6.503509 7.195617 38 H 6.777359 10.748093 12.584944 7.897612 8.693812 39 H 7.115855 9.693480 9.665384 5.728347 7.407707 40 H 4.910987 7.321460 7.920170 3.569729 5.583939 41 H 6.562220 4.515097 2.593322 2.247236 3.692669 42 H 8.885880 4.508840 2.598926 5.990174 6.013274 43 H 7.365883 2.559652 4.513849 5.766150 5.371839 44 H 4.112572 2.312553 6.123379 3.364487 2.072794 45 H 3.470338 3.842728 6.736313 2.720304 2.045498 46 H 4.222265 4.647414 5.539229 2.601402 5.140877 47 H 3.518839 4.380669 6.627275 3.931908 5.938105 48 H 4.645733 3.477142 4.927388 3.335227 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380606 0.000000 9 N 9.068410 11.139879 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826961 0.000000 11 C 2.203607 1.321642 5.615922 11.226375 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269803 4.340613 2.936963 9.934407 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831418 3.157243 10.328864 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984671 7.994715 2.304952 7.760335 7.305166 18 C 5.194358 7.310561 1.376132 6.856445 6.497376 19 C 8.138204 10.270225 6.471681 1.163244 8.984145 20 C 5.559810 7.790014 2.454844 5.389723 6.779431 21 C 6.445886 8.704074 3.724363 4.831495 7.628932 22 C 7.158515 9.412150 4.867716 3.508887 8.229663 23 C 7.090994 9.290986 5.075290 2.592341 8.059495 24 C 6.293142 8.437387 4.238789 3.509740 7.255658 25 C 5.477142 7.648049 2.858157 4.832670 6.575327 26 C 3.964582 4.233876 4.395560 11.256471 4.548123 27 C 4.295329 4.257516 5.159175 11.407781 4.599858 28 C 5.361569 4.785055 6.514159 12.717351 5.413774 29 C 6.062368 5.263819 7.187358 13.814383 6.108314 30 C 5.833138 5.240330 6.663798 13.698329 6.068679 31 C 4.854140 4.745710 5.331747 12.485015 5.339369 32 H 2.100447 2.150474 6.321508 9.521522 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231083 4.974765 1.877824 8.086145 4.341703 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847950 8.886480 3.348828 7.721687 8.157815 37 H 6.807903 9.029039 4.065805 5.637416 8.021768 38 H 7.978738 10.218779 5.828276 3.489238 9.021086 39 H 6.566752 8.585596 4.881135 3.491242 7.400337 40 H 5.096713 7.144562 2.510967 5.648938 6.162135 41 H 4.079316 4.321759 4.904912 10.593072 4.390203 42 H 7.000123 5.970291 8.263760 14.812607 6.916901 43 H 6.638025 5.933152 7.425974 14.616238 6.853800 44 H 3.261436 3.969499 4.054149 10.892014 4.124919 45 H 2.523505 4.200100 2.743278 9.134700 3.759600 46 H 5.587951 6.846484 2.960307 9.582364 6.570373 47 H 6.615420 7.835776 3.473628 10.542387 7.682449 48 H 6.030451 6.810520 4.158382 11.272828 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322338 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160556 4.732104 4.781803 3.914735 4.692340 18 C 6.613922 4.330553 4.227249 3.662228 4.346127 19 C 10.268398 8.882166 8.852262 8.889932 9.229544 20 C 7.312349 5.297713 5.226336 4.916486 5.464770 21 C 8.287078 6.321771 6.462867 6.129970 6.764717 22 C 9.156637 7.397733 7.523695 7.324267 7.872981 23 C 9.157507 7.596262 7.556288 7.515288 7.904202 24 C 8.284973 6.770653 6.533833 6.570068 6.832347 25 C 7.320061 5.580442 5.285000 5.210184 5.524696 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552208 3.558088 2.529177 3.631828 3.688569 28 C 4.182574 4.690995 3.804189 4.784423 4.698677 29 C 4.496914 5.048154 4.346782 5.135737 5.139442 30 C 4.208230 4.366492 3.844374 4.425791 4.667765 31 C 3.559314 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593404 7.550277 33 H 1.080671 2.848672 3.522506 4.802872 5.820031 34 H 4.350571 2.660071 1.921381 2.476194 3.053748 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079448 5.685584 5.840668 4.953335 5.698097 37 H 8.528227 6.466931 6.754111 6.299300 7.053280 38 H 9.988653 8.252628 8.483752 8.258398 8.858910 39 H 8.540173 7.240212 6.881393 7.045741 7.166035 40 H 6.785528 5.114563 4.578950 4.582307 4.737119 41 H 3.852731 3.801177 2.722401 3.875238 3.838498 42 H 5.321141 6.093247 5.431090 6.189597 6.110981 43 H 4.874659 5.049287 4.694473 5.099544 5.381284 44 H 2.731126 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982832 4.209785 2.771397 2.166148 1.092356 47 H 6.773225 4.712258 3.507700 2.172657 1.092990 48 H 5.769083 4.233847 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032365 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760357 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716516 10.204963 6.706513 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577050 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200838 7.933889 12.644179 9.045525 31 C 4.513502 6.829045 6.574371 11.408200 7.713343 32 H 6.750062 7.912173 7.014553 8.774502 7.084399 33 H 5.677943 7.566265 7.154220 11.183170 8.003301 34 H 2.417685 4.136964 3.113551 7.022924 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824537 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882359 4.631274 2.673416 3.409659 40 H 3.766227 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763864 8.638426 13.543822 9.826003 44 H 3.362192 5.082796 4.954849 9.800179 6.064190 45 H 2.556704 3.870137 3.483912 8.044567 4.413734 46 H 2.756316 4.798900 4.170232 8.520042 5.051937 47 H 2.703364 4.533281 4.421759 9.433929 5.597708 48 H 3.435156 5.727177 5.397663 10.191037 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969131 9.001202 8.951523 7.851813 6.651565 27 C 8.629582 9.523762 9.272715 8.061650 6.992801 28 C 10.015887 10.908196 10.631946 9.400230 8.358337 29 C 10.781470 11.774893 11.625483 10.447692 9.322469 30 C 10.267538 11.364187 11.378696 10.293606 9.075449 31 C 8.911669 10.034851 10.111946 9.078063 7.825085 32 H 7.842162 8.271950 7.995012 7.245999 6.760610 33 H 9.008458 9.964276 10.021277 9.128900 8.081782 34 H 5.033259 5.923278 5.770246 4.663020 3.473499 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290115 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177815 8.955693 8.572884 7.310718 6.345544 42 H 11.860113 12.841123 12.662306 11.464760 10.363029 43 H 11.002496 12.152012 12.249440 11.209526 9.957840 44 H 7.009841 8.164828 8.485271 7.726514 6.497991 45 H 5.332679 6.430661 6.739302 6.041339 4.860189 46 H 6.416355 7.395328 7.257584 6.091045 4.863685 47 H 6.811938 7.961172 8.093212 7.110825 5.799063 48 H 7.819024 8.911514 8.890395 7.765935 6.489641 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515595 5.422693 6.202822 6.990158 7.062980 33 H 3.023750 3.494099 3.862144 3.852095 3.419342 34 H 3.192817 3.612047 4.998759 5.878700 5.632393 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271917 8.291043 9.587809 10.018605 9.198270 37 H 8.272825 9.075225 10.448458 11.099837 10.460969 38 H 9.976801 10.542753 11.928113 12.766014 12.310997 39 H 8.078121 8.101677 9.384556 10.524629 10.513303 40 H 5.842185 6.070945 7.414468 8.425329 8.267200 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027121 45 H 3.453104 4.465716 5.684366 6.108043 5.412634 46 H 3.330248 3.685963 4.787273 5.492696 5.259214 47 H 4.009713 4.749342 5.680519 6.003728 5.435136 48 H 2.665281 3.207410 3.967531 4.284915 3.887967 31 32 33 34 35 31 C 0.000000 32 H 6.375214 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969354 4.922944 0.000000 35 H 2.821326 7.100269 4.720831 3.481762 0.000000 36 H 7.828066 8.716043 8.491594 5.176624 5.218849 37 H 9.081392 8.303375 9.184884 5.562242 6.814865 38 H 10.966963 9.020321 10.801463 6.945584 8.936779 39 H 9.376423 7.299119 9.407910 4.962579 8.061070 40 H 7.075004 6.415105 7.504581 2.705057 5.604125 41 H 3.371173 5.063765 4.074927 3.175280 4.530897 42 H 3.392059 7.749074 4.614313 6.934011 6.070669 43 H 2.137670 7.868340 3.948383 6.553170 4.571866 44 H 2.794453 5.162732 2.689582 3.640505 2.568623 45 H 4.095213 4.609906 3.795316 2.551382 3.053845 46 H 4.260978 7.304634 6.152226 2.619819 3.063715 47 H 4.434543 8.526435 6.747285 3.867971 2.518158 48 H 3.081186 7.766451 5.620252 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324944 0.000000 38 H 4.727217 2.463014 0.000000 39 H 6.303760 4.963535 4.307103 0.000000 40 H 4.756820 4.301846 4.962572 2.478179 0.000000 41 H 8.187373 8.734819 9.995710 7.248860 5.381742 42 H 11.086742 12.184370 13.836691 11.499557 9.446310 43 H 9.712740 11.112616 13.068045 11.481096 9.189807 44 H 5.968992 7.012527 8.966047 8.252786 6.073918 45 H 4.769158 5.426143 7.242953 6.626420 4.572948 46 H 5.815107 6.862371 8.426552 6.310635 3.969449 47 H 5.433240 7.012684 8.901420 7.516274 5.117765 48 H 6.732369 8.112310 9.908608 8.019873 5.635960 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952277 4.506311 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524190 6.456850 6.094369 4.759446 4.398747 47 H 4.917296 6.927236 6.016207 4.914887 4.843465 48 H 3.562544 5.190040 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595025783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051051516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2186. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1277 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2186. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3287 3014. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000304 -0.000003079 -0.000001950 2 9 -0.000000492 -0.000001507 -0.000000883 3 9 0.000002207 0.000002855 0.000001370 4 8 0.000000635 0.000000803 0.000000400 5 7 -0.000001966 0.000000705 0.000001024 6 7 -0.000002368 0.000001433 0.000001330 7 7 -0.000002795 0.000002298 0.000002057 8 7 0.000000414 -0.000000961 -0.000000646 9 7 0.000000079 0.000001723 0.000001165 10 6 -0.000002758 0.000002274 0.000002205 11 6 -0.000002512 0.000001105 0.000001270 12 6 -0.000001372 -0.000000233 0.000000120 13 6 0.000000127 -0.000000138 -0.000000106 14 6 0.000000811 -0.000001220 -0.000001053 15 6 0.000002329 -0.000001105 -0.000001255 16 6 0.000000424 -0.000001711 -0.000001105 17 6 -0.000000344 -0.000002697 -0.000001633 18 6 0.000000018 -0.000001475 -0.000001042 19 6 -0.000000078 0.000001278 0.000000684 20 6 -0.000000028 -0.000000790 -0.000000565 21 6 -0.000000762 -0.000001259 -0.000000627 22 6 -0.000000759 -0.000000598 -0.000000214 23 6 0.000000107 0.000000470 0.000000366 24 6 0.000000755 0.000000985 0.000000502 25 6 0.000000732 0.000000337 0.000000033 26 6 0.000000563 0.000000277 0.000000036 27 6 0.000001178 0.000001396 0.000000685 28 6 0.000001560 0.000001774 0.000000776 29 6 0.000001180 0.000001070 0.000000433 30 6 0.000000480 -0.000000051 -0.000000108 31 6 0.000000258 -0.000000444 -0.000000360 32 1 -0.000003023 0.000003067 0.000002685 33 1 -0.000002272 0.000000802 0.000001017 34 1 0.000000555 0.000000490 0.000000136 35 1 0.000000385 -0.000001963 -0.000001359 36 1 -0.000000770 -0.000003303 -0.000001994 37 1 -0.000001380 -0.000002113 -0.000001056 38 1 -0.000001341 -0.000000943 -0.000000318 39 1 0.000001346 0.000001857 0.000000893 40 1 0.000001329 0.000000663 0.000000153 41 1 0.000001512 0.000001975 0.000000951 42 1 0.000001461 0.000001388 0.000000571 43 1 0.000000220 -0.000000642 -0.000000466 44 1 -0.000001837 -0.000001032 -0.000000216 45 1 -0.000001735 -0.000000667 -0.000000073 46 1 0.000002774 -0.000000362 -0.000000849 47 1 0.000002789 -0.000001873 -0.000001840 48 1 0.000002667 -0.000000854 -0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001388 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 0.000000028 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= 3.91D-11 DEPred=-4.12D-12 R=-9.50D+00 Trust test=-9.50D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.36919524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 -0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09609 D14 -1.55950 -0.00000 0.00000 -0.00000 -0.00000 -1.55950 D15 2.58407 -0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53484 -0.00000 0.00000 -0.00001 -0.00001 0.53484 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66616 D19 -2.71538 -0.00000 0.00000 -0.00001 -0.00001 -2.71538 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 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0.03181 -0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-4.459075D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981724 6.703365 2 9 0 -2.019125 10.795485 2.824708 3 9 0 2.458103 9.483316 0.049520 4 8 0 1.048858 8.394396 4.501523 5 7 0 1.084612 11.154928 5.098721 6 7 0 2.103598 10.869119 5.935406 7 7 0 2.711656 12.476435 4.463106 8 7 0 -0.528919 7.361619 6.475424 9 7 0 3.815435 4.270364 11.915545 10 6 0 3.051753 11.688490 5.515758 11 6 0 1.465387 12.105468 4.226603 12 6 0 -0.144989 10.402898 5.142850 13 6 0 -0.085087 9.167215 4.201969 14 6 0 -1.387789 8.320205 4.370315 15 6 0 -1.375316 7.097887 3.445201 16 6 0 -1.519083 7.872605 5.797878 17 6 0 -2.201536 7.295840 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017121 4.742026 11.213145 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089564 6.420073 10.051924 22 6 0 0.857721 5.856836 10.892158 23 6 0 2.035655 5.320764 10.350529 24 6 0 2.253401 5.355789 8.965939 25 6 0 1.296620 5.918299 8.134727 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200295 9.326765 2.029627 28 6 0 1.345769 9.805283 0.735361 29 6 0 0.387840 10.604193 0.126930 30 6 0 -0.755480 10.928777 0.851345 31 6 0 -0.898598 10.448956 2.144233 32 1 0 4.022045 11.722456 5.992465 33 1 0 0.811003 12.491638 3.458160 34 1 0 0.855568 7.946884 5.349864 35 1 0 -2.243422 8.954077 4.123290 36 1 0 -2.739603 7.103062 8.977558 37 1 0 -0.985866 6.854398 10.483507 38 1 0 0.697902 5.836663 11.965256 39 1 0 3.166204 4.940384 8.551269 40 1 0 1.456557 5.940843 7.062124 41 1 0 1.970595 8.710534 2.476547 42 1 0 0.536248 10.961486 -0.886377 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973296 11.057951 4.870498 45 1 0 -0.280340 10.077086 6.175392 46 1 0 -0.495815 6.482836 3.648751 47 1 0 -2.271332 6.491211 3.599233 48 1 0 -1.345533 7.410965 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412418 3.864391 5.493195 2.824617 0.000000 6 N 5.910260 5.165143 6.057209 3.048401 1.349096 7 N 7.602421 5.281120 5.338801 4.407881 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346032 9 N 9.345299 12.619929 13.031491 8.923526 10.065968 10 C 7.191941 5.809734 5.924101 3.986391 2.080445 11 C 6.560659 3.977837 5.030824 3.744480 1.345030 12 C 4.052739 3.006707 5.793421 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900253 2.441304 3.831318 15 C 3.744720 3.804173 5.649427 2.945058 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247552 17 C 1.715163 6.299912 9.521807 4.943129 5.870298 18 C 2.541923 6.308952 8.757194 4.029347 5.287239 19 C 8.184716 11.505390 12.141617 7.890484 9.068963 20 C 3.980243 7.582669 9.428239 4.687318 5.980281 21 C 4.700862 8.666031 10.766715 6.000076 6.952105 22 C 6.075454 9.886872 11.544495 6.878659 7.853991 23 C 6.760071 10.151443 11.118278 6.680708 7.907177 24 C 6.290422 9.249837 9.827559 5.533088 7.067635 25 C 4.973109 7.935831 8.912293 4.403705 6.056779 26 C 5.254107 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574199 28 C 7.602110 4.082693 1.345856 4.032708 4.574784 29 C 7.847050 3.620508 2.355493 4.945423 5.050496 30 C 6.924631 2.347068 3.613778 4.796094 4.634359 31 C 5.592082 1.355991 4.072803 3.683832 3.627743 32 H 7.984316 6.884017 6.540509 4.705181 3.122399 33 H 6.735191 3.359735 4.835470 4.234686 2.133798 34 H 4.082474 4.770199 5.746512 0.978423 3.226001 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211841 10.601492 6.004571 6.788787 37 H 4.427231 8.675079 11.297797 6.503525 7.195649 38 H 6.777358 10.748105 12.584957 7.897625 8.693836 39 H 7.115856 9.693470 9.665371 5.728334 7.407677 40 H 4.910990 7.321448 7.920153 3.569709 5.583904 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013279 43 H 7.365884 2.559652 4.513849 5.766150 5.371842 44 H 4.112578 2.312553 6.123381 3.364487 2.072794 45 H 3.470344 3.842727 6.736315 2.720303 2.045497 46 H 4.222263 4.647414 5.539222 2.601403 5.140876 47 H 3.518834 4.380670 6.627270 3.931908 5.938105 48 H 4.645730 3.477142 4.927383 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380603 0.000000 9 N 9.068408 11.139873 7.617361 0.000000 10 C 1.321541 1.358160 5.697717 9.826956 0.000000 11 C 2.203607 1.321642 5.615920 11.226372 2.086229 12 C 2.429331 3.594722 3.342534 9.958029 3.465684 13 C 3.269804 4.340611 2.936964 9.934408 4.233513 14 C 4.597417 5.838519 2.467393 10.020241 5.689192 15 C 5.703169 6.831416 3.157244 10.328867 6.705205 16 C 4.703384 6.393436 1.304071 8.880263 5.960966 17 C 5.984674 7.994720 2.304951 7.760336 7.305169 18 C 5.194359 7.310562 1.376132 6.856446 6.497377 19 C 8.138201 10.270220 6.471682 1.163244 8.984140 20 C 5.559810 7.790013 2.454844 5.389724 6.779430 21 C 6.445905 8.704093 3.724365 4.831495 7.628951 22 C 7.158531 9.412166 4.867718 3.508887 8.229680 23 C 7.090992 9.290982 5.075290 2.592341 8.059491 24 C 6.293121 8.437363 4.238788 3.509740 7.255633 25 C 5.477120 7.648024 2.858155 4.832670 6.575302 26 C 3.964586 4.233876 4.395560 11.256473 4.548126 27 C 4.295337 4.257517 5.159175 11.407783 4.599864 28 C 5.361577 4.785058 6.514159 12.717354 5.413783 29 C 6.062376 5.263823 7.187358 13.814385 6.108323 30 C 5.833143 5.240334 6.663799 13.698330 6.068685 31 C 4.854143 4.745712 5.331747 12.485017 5.339373 32 H 2.100447 2.150474 6.321505 9.521515 1.081605 33 H 3.231117 2.150031 6.100522 12.171414 3.146382 34 H 3.231082 4.974760 1.877824 8.086147 4.341700 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847954 8.886487 3.348829 7.721688 8.157819 37 H 6.807936 9.029075 4.065810 5.637416 8.021804 38 H 7.978764 10.218807 5.828279 3.489238 9.021114 39 H 6.566717 8.585555 4.881132 3.491243 7.400295 40 H 5.096672 7.144518 2.510963 5.648938 6.162089 41 H 4.079324 4.321759 4.904912 10.593075 4.390208 42 H 7.000131 5.970297 8.263760 14.812609 6.916910 43 H 6.638029 5.933157 7.425975 14.616240 6.853806 44 H 3.261435 3.969500 4.054150 10.892014 4.124919 45 H 2.523503 4.200100 2.743278 9.134700 3.759599 46 H 5.587952 6.846479 2.960309 9.582368 6.570371 47 H 6.615421 7.835774 3.473627 10.542388 7.682448 48 H 6.030455 6.810518 4.158383 11.272831 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501839 2.481117 17 C 7.160562 4.732109 4.781806 3.914735 4.692338 18 C 6.613924 4.330556 4.227250 3.662228 4.346127 19 C 10.268395 8.882167 8.852264 8.889933 9.229546 20 C 7.312349 5.297716 5.226337 4.916487 5.464771 21 C 8.287096 6.321786 6.462877 6.129973 6.764715 22 C 9.156652 7.397746 7.523703 7.324270 7.872980 23 C 9.157505 7.596264 7.556290 7.515289 7.904204 24 C 8.284953 6.770642 6.533827 6.570067 6.832352 25 C 7.320040 5.580430 5.284993 5.210182 5.524701 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558090 2.529177 3.631826 3.688565 28 C 4.182574 4.690997 3.804189 4.784421 4.698673 29 C 4.496916 5.048156 4.346782 5.135736 5.139438 30 C 4.208232 4.366493 3.844374 4.425790 4.667762 31 C 3.559315 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522502 4.802870 5.820026 34 H 4.350565 2.660070 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079455 5.685590 5.840670 4.953335 5.698094 37 H 8.528261 6.466958 6.754128 6.299305 7.053277 38 H 9.988679 8.252647 8.483764 8.258402 8.858907 39 H 8.540138 7.240193 6.881381 7.045738 7.166042 40 H 6.785490 5.114538 4.578933 4.582303 4.737128 41 H 3.852728 3.801179 2.722402 3.875236 3.838494 42 H 5.321143 6.093249 5.431090 6.189596 6.110977 43 H 4.874661 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933890 12.644181 9.045526 31 C 4.513503 6.829047 6.574373 11.408202 7.713345 32 H 6.750060 7.912175 7.014553 8.774496 7.084397 33 H 5.677944 7.566272 7.154223 11.183167 8.003302 34 H 2.417685 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747034 2.727877 4.584581 2.163028 38 H 6.862698 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026585 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048372 9.604958 13.828769 10.569448 43 H 6.509403 8.763865 8.638428 13.543823 9.826005 44 H 3.362194 5.082801 4.954852 9.800179 6.064192 45 H 2.556705 3.870143 3.483916 8.044567 4.413736 46 H 2.756317 4.798898 4.170232 8.520046 5.051939 47 H 2.703362 4.533276 4.421756 9.433930 5.597706 48 H 3.435156 5.727175 5.397663 10.191040 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969141 9.001211 8.951524 7.851807 6.651558 27 C 8.629591 9.523770 9.272717 8.061644 6.992793 28 C 10.015896 10.908205 10.631948 9.400223 8.358330 29 C 10.781479 11.774902 11.625485 10.447686 9.322462 30 C 10.267547 11.364195 11.378697 10.293600 9.075443 31 C 8.911679 10.034860 10.111948 9.078057 7.825079 32 H 7.842181 8.271967 7.995007 7.245971 6.760582 33 H 9.008476 9.964291 10.021275 9.128882 8.081763 34 H 5.033268 5.923286 5.770248 4.663014 3.473492 35 H 6.797719 8.063967 8.383912 7.524649 6.151380 36 H 2.939974 4.261398 5.278705 5.289914 4.290119 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177824 8.955701 8.572886 7.310711 6.345536 42 H 11.860122 12.841132 12.662307 11.464754 10.363022 43 H 11.002505 12.152020 12.249442 11.209520 9.957834 44 H 7.009856 8.164840 8.485272 7.726504 6.497980 45 H 5.332696 6.430674 6.739303 6.041328 4.860176 46 H 6.416354 7.395328 7.257588 6.091052 4.863692 47 H 6.811931 7.961166 8.093213 7.110832 5.799070 48 H 7.819024 8.911515 8.890398 7.765940 6.489646 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515599 5.422701 6.202833 6.990168 7.062987 33 H 3.023744 3.494092 3.862138 3.852091 3.419340 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291043 9.587809 10.018605 9.198271 37 H 8.272841 9.075240 10.448473 11.099853 10.460985 38 H 9.976814 10.542766 11.928127 12.766027 12.311010 39 H 8.078109 8.101664 9.384543 10.524616 10.513292 40 H 5.842169 6.070927 7.414452 8.425314 8.267187 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685957 4.787267 5.492691 5.259211 47 H 4.009712 4.749339 5.680515 6.003725 5.435135 48 H 2.665281 3.207407 3.967527 4.284911 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375219 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969351 4.922938 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828068 8.716047 8.491603 5.176626 5.218848 37 H 9.081408 8.303410 9.184918 5.562256 6.814871 38 H 10.966975 9.020350 10.801488 6.945595 8.936782 39 H 9.376412 7.299072 9.407879 4.962568 8.061066 40 H 7.074990 6.415057 7.504546 2.705036 5.604121 41 H 3.371173 5.063773 4.074919 3.175280 4.530895 42 H 3.392059 7.749085 4.614310 6.934010 6.070668 43 H 2.137670 7.868347 3.948384 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551381 3.053844 46 H 4.260976 7.304633 6.152219 2.619820 3.063714 47 H 4.434543 8.526434 6.747282 3.867971 2.518159 48 H 3.081184 7.766454 5.620247 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324933 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303766 4.963535 4.307103 0.000000 40 H 4.756827 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734834 9.995723 7.248846 5.381723 42 H 11.086742 12.184386 13.836705 11.499544 9.446295 43 H 9.712742 11.112632 13.068057 11.481084 9.189794 44 H 5.968998 7.012553 8.966066 8.252768 6.073896 45 H 4.769165 5.426172 7.242973 6.626400 4.572922 46 H 5.815105 6.862368 8.426550 6.310644 3.969461 47 H 5.433233 7.012672 8.901411 7.516285 5.117780 48 H 6.732365 8.112308 9.908608 8.019879 5.635967 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506313 0.000000 45 H 4.540443 7.163628 6.065945 1.773424 0.000000 46 H 3.524184 6.456844 6.094366 4.759446 4.398747 47 H 4.917292 6.927233 6.016206 4.914889 4.843464 48 H 3.562542 5.190035 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593619036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049644854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3120 1497. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000168 -0.000003121 -0.000001977 2 9 -0.000000473 -0.000001523 -0.000000876 3 9 0.000002194 0.000002868 0.000001371 4 8 0.000000637 0.000000785 0.000000336 5 7 -0.000002090 0.000000646 0.000000874 6 7 -0.000002252 0.000001444 0.000001477 7 7 -0.000002820 0.000002179 0.000002129 8 7 0.000000430 -0.000000915 -0.000000738 9 7 -0.000000008 0.000001790 0.000001085 10 6 -0.000002739 0.000002374 0.000002049 11 6 -0.000002308 0.000001314 0.000001391 12 6 -0.000001491 -0.000000453 0.000000081 13 6 0.000000205 -0.000000111 -0.000000119 14 6 0.000000751 -0.000001327 -0.000000965 15 6 0.000002379 -0.000001052 -0.000001197 16 6 0.000000363 -0.000001609 -0.000001207 17 6 -0.000000487 -0.000002653 -0.000001645 18 6 -0.000000020 -0.000001487 -0.000000967 19 6 0.000000199 0.000001087 0.000000920 20 6 0.000000007 -0.000000834 -0.000000442 21 6 -0.000000785 -0.000001210 -0.000000668 22 6 -0.000000766 -0.000000570 -0.000000214 23 6 -0.000000077 0.000000577 0.000000307 24 6 0.000000768 0.000000970 0.000000386 25 6 0.000000737 0.000000295 0.000000023 26 6 0.000000503 0.000000299 0.000000095 27 6 0.000001274 0.000001410 0.000000594 28 6 0.000001537 0.000001764 0.000000846 29 6 0.000001195 0.000001077 0.000000426 30 6 0.000000541 -0.000000057 -0.000000185 31 6 0.000000172 -0.000000415 -0.000000290 32 1 -0.000003067 0.000003064 0.000002657 33 1 -0.000002312 0.000000785 0.000001018 34 1 0.000000558 0.000000454 0.000000231 35 1 0.000000365 -0.000001948 -0.000001358 36 1 -0.000000715 -0.000003324 -0.000001991 37 1 -0.000001360 -0.000002072 -0.000001062 38 1 -0.000001315 -0.000000918 -0.000000291 39 1 0.000001353 0.000001808 0.000000899 40 1 0.000001308 0.000000643 0.000000116 41 1 0.000001507 0.000001976 0.000000948 42 1 0.000001452 0.000001389 0.000000587 43 1 0.000000215 -0.000000644 -0.000000470 44 1 -0.000001855 -0.000000986 -0.000000289 45 1 -0.000001740 -0.000000654 -0.000000021 46 1 0.000002752 -0.000000369 -0.000000861 47 1 0.000002777 -0.000001891 -0.000001853 48 1 0.000002667 -0.000000858 -0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000001387 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 0.000000036 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= -4.64D-11 DEPred=-4.46D-12 R= 1.04D+01 Trust test= 1.04D+01 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.91128493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 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=-1.054223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981724 6.703363 2 9 0 -2.019128 10.795476 2.824705 3 9 0 2.458116 9.483335 0.049529 4 8 0 1.048858 8.394394 4.501523 5 7 0 1.084605 11.154928 5.098723 6 7 0 2.103594 10.869117 5.935403 7 7 0 2.711641 12.476447 4.463114 8 7 0 -0.528919 7.361613 6.475420 9 7 0 3.815435 4.270360 11.915542 10 6 0 3.051744 11.688495 5.515759 11 6 0 1.465372 12.105477 4.226612 12 6 0 -0.144994 10.402893 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387788 8.320199 4.370312 15 6 0 -1.375310 7.097881 3.445198 16 6 0 -1.519083 7.872599 5.797875 17 6 0 -2.201534 7.295843 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742023 11.213142 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089545 6.420108 10.051925 22 6 0 0.857739 5.856871 10.892159 23 6 0 2.035655 5.320762 10.350527 24 6 0 2.253383 5.355750 8.965932 25 6 0 1.296602 5.918261 8.134721 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200301 9.326772 2.029631 28 6 0 1.345778 9.805294 0.735368 29 6 0 0.387848 10.604202 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898597 10.448953 2.144232 32 1 0 4.022037 11.722463 5.992462 33 1 0 0.810984 12.491649 3.458174 34 1 0 0.855568 7.946880 5.349864 35 1 0 -2.243422 8.954068 4.123285 36 1 0 -2.739599 7.103066 8.977559 37 1 0 -0.985832 6.854465 10.483510 38 1 0 0.697935 5.836727 11.965260 39 1 0 3.166171 4.940316 8.551260 40 1 0 1.456524 5.940779 7.062115 41 1 0 1.970602 8.710543 2.476552 42 1 0 0.536257 10.961498 -0.886371 43 1 0 -1.537081 11.549959 0.426746 44 1 0 -0.973302 11.057944 4.870496 45 1 0 -0.280346 10.077081 6.175392 46 1 0 -0.495810 6.482830 3.648751 47 1 0 -2.271327 6.491203 3.599226 48 1 0 -1.345524 7.410958 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412410 3.864391 5.493188 2.824619 0.000000 6 N 5.910255 5.165143 6.057193 3.048398 1.349096 7 N 7.602413 5.281119 5.338795 4.407889 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031488 8.923523 10.065969 10 C 7.191935 5.809733 5.924086 3.986394 2.080445 11 C 6.560650 3.977837 5.030824 3.744490 1.345030 12 C 4.052731 3.006708 5.793417 2.422943 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744724 3.804171 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247550 17 C 1.715163 6.299907 9.521808 4.943126 5.870290 18 C 2.541923 6.308948 8.757194 4.029344 5.287234 19 C 8.184715 11.505389 12.141614 7.890481 9.068963 20 C 3.980243 7.582666 9.428238 4.687315 5.980278 21 C 4.700863 8.666017 10.766702 6.000061 6.952076 22 C 6.075454 9.886860 11.544482 6.878646 7.853966 23 C 6.760070 10.151441 11.118275 6.680705 7.907176 24 C 6.290420 9.249845 9.827569 5.533099 7.067660 25 C 4.973107 7.935840 8.912305 4.403718 6.056806 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351046 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620508 2.355493 4.945423 5.050490 30 C 6.924630 2.347068 3.613778 4.796094 4.634355 31 C 5.592079 1.355991 4.072803 3.683832 3.627741 32 H 7.984311 6.884015 6.540489 4.705182 3.122399 33 H 6.735180 3.359735 4.835479 4.234698 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226004 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211837 10.601493 6.004568 6.788777 37 H 4.427233 8.675054 11.297774 6.503500 7.195598 38 H 6.777359 10.748086 12.584936 7.897605 8.693797 39 H 7.115854 9.693486 9.665392 5.728354 7.407722 40 H 4.910986 7.321467 7.920180 3.569740 5.583958 41 H 6.562220 4.515097 2.593322 2.247236 3.692667 42 H 8.885881 4.508840 2.598926 5.990174 6.013272 43 H 7.365882 2.559652 4.513849 5.766150 5.371838 44 H 4.112569 2.312553 6.123377 3.364487 2.072793 45 H 3.470335 3.842728 6.736312 2.720304 2.045498 46 H 4.222266 4.647414 5.539233 2.601402 5.140878 47 H 3.518842 4.380667 6.627279 3.931908 5.938105 48 H 4.645735 3.477142 4.927391 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380607 0.000000 9 N 9.068410 11.139879 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203606 1.321642 5.615923 11.226375 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157242 10.328864 6.705205 16 C 4.703384 6.393436 1.304071 8.880262 5.960966 17 C 5.984668 7.994712 2.304952 7.760335 7.305163 18 C 5.194356 7.310560 1.376132 6.856445 6.497375 19 C 8.138203 10.270225 6.471681 1.163244 8.984145 20 C 5.559808 7.790013 2.454844 5.389723 6.779430 21 C 6.445874 8.704062 3.724362 4.831495 7.628919 22 C 7.158505 9.412139 4.867715 3.508887 8.229652 23 C 7.090993 9.290986 5.075289 2.592341 8.059495 24 C 6.293152 8.437399 4.238790 3.509740 7.255669 25 C 5.477153 7.648061 2.858158 4.832670 6.575339 26 C 3.964579 4.233876 4.395560 11.256470 4.548122 27 C 4.295325 4.257516 5.159175 11.407780 4.599855 28 C 5.361564 4.785053 6.514160 12.717350 5.413770 29 C 6.062365 5.263817 7.187358 13.814382 6.108311 30 C 5.833136 5.240329 6.663798 13.698328 6.068677 31 C 4.854138 4.745710 5.331746 12.485014 5.339368 32 H 2.100448 2.150474 6.321508 9.521522 1.081604 33 H 3.231117 2.150031 6.100524 12.171417 3.146382 34 H 3.231082 4.974767 1.877823 8.086144 4.341704 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847947 8.886476 3.348828 7.721686 8.157811 37 H 6.807883 9.029018 4.065803 5.637417 8.021747 38 H 7.978722 10.218762 5.828275 3.489238 9.021068 39 H 6.566770 8.585617 4.881136 3.491242 7.400358 40 H 5.096734 7.144585 2.510969 5.648939 6.162158 41 H 4.079311 4.321759 4.904913 10.593071 4.390199 42 H 7.000119 5.970289 8.263761 14.812606 6.916897 43 H 6.638023 5.933151 7.425974 14.616238 6.853799 44 H 3.261437 3.969498 4.054149 10.892014 4.124919 45 H 2.523506 4.200100 2.743278 9.134700 3.759601 46 H 5.587950 6.846486 2.960306 9.582363 6.570373 47 H 6.615420 7.835778 3.473628 10.542387 7.682449 48 H 6.030450 6.810521 4.158381 11.272826 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160553 4.732101 4.781802 3.914735 4.692341 18 C 6.613920 4.330551 4.227247 3.662228 4.346128 19 C 10.268398 8.882166 8.852261 8.889932 9.229543 20 C 7.312347 5.297711 5.226335 4.916486 5.464770 21 C 8.287066 6.321762 6.462862 6.129968 6.764718 22 C 9.156627 7.397725 7.523690 7.324265 7.872982 23 C 9.157506 7.596261 7.556288 7.515288 7.904201 24 C 8.284983 6.770659 6.533837 6.570069 6.832345 25 C 7.320071 5.580449 5.285005 5.210185 5.524694 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688571 28 C 4.182574 4.690994 3.804189 4.784424 4.698680 29 C 4.496914 5.048153 4.346782 5.135738 5.139444 30 C 4.208231 4.366492 3.844374 4.425791 4.667766 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593404 7.550276 33 H 1.080671 2.848672 3.522509 4.802874 5.820033 34 H 4.350573 2.660071 1.921381 2.476194 3.053747 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079443 5.685581 5.840667 4.953336 5.698099 37 H 8.528207 6.466916 6.754102 6.299297 7.053282 38 H 9.988637 8.252616 8.483745 8.258396 8.858911 39 H 8.540190 7.240223 6.881400 7.045742 7.166032 40 H 6.785548 5.114577 4.578959 4.582309 4.737115 41 H 3.852732 3.801176 2.722401 3.875239 3.838500 42 H 5.321140 6.093246 5.431090 6.189598 6.110983 43 H 4.874659 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193336 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877231 11.756439 8.695975 29 C 6.577051 8.976825 8.524915 12.813361 9.496712 30 C 5.864424 8.200838 7.933888 12.644178 9.045524 31 C 4.513502 6.829044 6.574370 11.408199 7.713342 32 H 6.750061 7.912171 7.014552 8.774503 7.084398 33 H 5.677943 7.566261 7.154218 11.183170 8.003300 34 H 2.417685 4.136963 3.113550 7.022923 3.710319 35 H 2.120965 4.271891 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747041 2.727876 4.584583 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673416 3.409659 40 H 3.766228 4.026578 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239022 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763863 8.638425 13.543821 9.826003 44 H 3.362191 5.082793 4.954847 9.800178 6.064189 45 H 2.556703 3.870133 3.483910 8.044567 4.413732 46 H 2.756316 4.798900 4.170232 8.520041 5.051937 47 H 2.703365 4.533284 4.421760 9.433930 5.597709 48 H 3.435156 5.727179 5.397663 10.191036 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969126 9.001198 8.951522 7.851817 6.651570 27 C 8.629577 9.523757 9.272714 8.061654 6.992806 28 C 10.015882 10.908191 10.631945 9.400233 8.358341 29 C 10.781465 11.774889 11.625483 10.447696 9.322473 30 C 10.267533 11.364182 11.378695 10.293609 9.075453 31 C 8.911664 10.034847 10.111946 9.078066 7.825089 32 H 7.842150 8.271939 7.995012 7.246012 6.760623 33 H 9.008447 9.964266 10.021276 9.128909 8.081791 34 H 5.033254 5.923274 5.770245 4.663023 3.473504 35 H 6.797714 8.063963 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177810 8.955688 8.572883 7.310722 6.345548 42 H 11.860108 12.841119 12.662305 11.464764 10.363033 43 H 11.002491 12.152007 12.249439 11.209529 9.957843 44 H 7.009833 8.164821 8.485271 7.726520 6.497997 45 H 5.332669 6.430653 6.739301 6.041345 4.860197 46 H 6.416356 7.395328 7.257583 6.091042 4.863682 47 H 6.811943 7.961175 8.093213 7.110822 5.799060 48 H 7.819025 8.911514 8.890394 7.765933 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515593 5.422689 6.202817 6.990154 7.062977 33 H 3.023754 3.494103 3.862147 3.852098 3.419344 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761177 4.047409 5.008485 5.061357 4.101103 36 H 7.271916 8.291042 9.587809 10.018605 9.198269 37 H 8.272816 9.075216 10.448449 11.099828 10.460960 38 H 9.976795 10.542746 11.928106 12.766006 12.310990 39 H 8.078128 8.101684 9.384564 10.524636 10.513310 40 H 5.842194 6.070954 7.414478 8.425337 8.267208 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973917 4.903728 4.955803 4.027120 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330250 3.685966 4.787277 5.492699 5.259216 47 H 4.009713 4.749345 5.680522 6.003730 5.435137 48 H 2.665282 3.207412 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969354 4.922947 0.000000 35 H 2.821326 7.100269 4.720831 3.481762 0.000000 36 H 7.828065 8.716040 8.491589 5.176623 5.218849 37 H 9.081383 8.303353 9.184865 5.562234 6.814861 38 H 10.966956 9.020302 10.801448 6.945578 8.936776 39 H 9.376430 7.299142 9.407927 4.962585 8.061072 40 H 7.075012 6.415129 7.504600 2.705068 5.604127 41 H 3.371173 5.063760 4.074931 3.175280 4.530898 42 H 3.392059 7.749069 4.614315 6.934011 6.070670 43 H 2.137670 7.868338 3.948385 6.553170 4.571866 44 H 2.794452 5.162732 2.689580 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053845 46 H 4.260979 7.304634 6.152230 2.619819 3.063715 47 H 4.434543 8.526434 6.747287 3.867971 2.518158 48 H 3.081186 7.766450 5.620255 3.720714 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324950 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734810 9.995703 7.248868 5.381752 42 H 11.086742 12.184362 13.836684 11.499564 9.446319 43 H 9.712740 11.112607 13.068038 11.481102 9.189815 44 H 5.968990 7.012512 8.966037 8.252796 6.073930 45 H 4.769154 5.426126 7.242941 6.626431 4.572963 46 H 5.815108 6.862373 8.426553 6.310631 3.969443 47 H 5.433243 7.012691 8.901426 7.516268 5.117758 48 H 6.732370 8.112310 9.908609 8.019870 5.635957 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952275 4.506311 0.000000 45 H 4.540442 7.163625 6.065944 1.773425 0.000000 46 H 3.524194 6.456853 6.094371 4.759446 4.398747 47 H 4.917299 6.927238 6.016207 4.914887 4.843465 48 H 3.562546 5.190042 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595889232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051914922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000025 0.000006 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3111. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3569 1027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3051 1655. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000274 -0.000003076 -0.000001944 2 9 -0.000000506 -0.000001502 -0.000000870 3 9 0.000002199 0.000002853 0.000001383 4 8 0.000000672 0.000000800 0.000000433 5 7 -0.000002055 0.000000764 0.000000989 6 7 -0.000002287 0.000001376 0.000001441 7 7 -0.000002884 0.000002226 0.000002098 8 7 0.000000450 -0.000000957 -0.000000711 9 7 0.000000088 0.000001711 0.000001173 10 6 -0.000002735 0.000002345 0.000002133 11 6 -0.000002419 0.000001152 0.000001188 12 6 -0.000001382 -0.000000216 0.000000109 13 6 0.000000050 -0.000000184 -0.000000087 14 6 0.000000838 -0.000001181 -0.000001047 15 6 0.000002302 -0.000001122 -0.000001271 16 6 0.000000343 -0.000001701 -0.000001138 17 6 -0.000000311 -0.000002695 -0.000001660 18 6 -0.000000023 -0.000001508 -0.000000901 19 6 -0.000000088 0.000001292 0.000000679 20 6 -0.000000036 -0.000000768 -0.000000621 21 6 -0.000000741 -0.000001281 -0.000000601 22 6 -0.000000791 -0.000000583 -0.000000206 23 6 0.000000115 0.000000465 0.000000339 24 6 0.000000760 0.000000978 0.000000519 25 6 0.000000734 0.000000347 0.000000043 26 6 0.000000599 0.000000252 0.000000026 27 6 0.000001189 0.000001385 0.000000676 28 6 0.000001541 0.000001798 0.000000748 29 6 0.000001207 0.000001046 0.000000445 30 6 0.000000481 -0.000000047 -0.000000111 31 6 0.000000238 -0.000000424 -0.000000394 32 1 -0.000003037 0.000003050 0.000002696 33 1 -0.000002264 0.000000797 0.000001043 34 1 0.000000565 0.000000492 0.000000108 35 1 0.000000397 -0.000001969 -0.000001358 36 1 -0.000000784 -0.000003294 -0.000001999 37 1 -0.000001378 -0.000002119 -0.000001050 38 1 -0.000001335 -0.000000944 -0.000000322 39 1 0.000001348 0.000001856 0.000000892 40 1 0.000001338 0.000000656 0.000000148 41 1 0.000001510 0.000001974 0.000000957 42 1 0.000001460 0.000001388 0.000000575 43 1 0.000000216 -0.000000642 -0.000000460 44 1 -0.000001841 -0.000001033 -0.000000191 45 1 -0.000001728 -0.000000682 -0.000000071 46 1 0.000002788 -0.000000364 -0.000000845 47 1 0.000002802 -0.000001862 -0.000001836 48 1 0.000002668 -0.000000852 -0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000029 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= 5.46D-11 DEPred=-1.05D-11 R=-5.18D+00 Trust test=-5.18D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.77821991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 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-0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-6.424586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981726 6.703365 2 9 0 -2.019125 10.795482 2.824707 3 9 0 2.458107 9.483321 0.049522 4 8 0 1.048858 8.394396 4.501523 5 7 0 1.084610 11.154929 5.098721 6 7 0 2.103597 10.869120 5.935404 7 7 0 2.711651 12.476439 4.463106 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270360 11.915544 10 6 0 3.051750 11.688493 5.515757 11 6 0 1.465382 12.105471 4.226604 12 6 0 -0.144990 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375314 7.097886 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295842 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742023 11.213144 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089559 6.420080 10.051924 22 6 0 0.857725 5.856843 10.892158 23 6 0 2.035655 5.320762 10.350529 24 6 0 2.253396 5.355779 8.965937 25 6 0 1.296615 5.918290 8.134725 26 6 0 0.059697 9.645614 2.766267 27 6 0 1.200297 9.326766 2.029629 28 6 0 1.345772 9.805286 0.735363 29 6 0 0.387843 10.604195 0.126931 30 6 0 -0.755479 10.928777 0.851345 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022042 11.722461 5.992462 33 1 0 0.810996 12.491641 3.458162 34 1 0 0.855568 7.946883 5.349865 35 1 0 -2.243422 8.954075 4.123289 36 1 0 -2.739602 7.103065 8.977559 37 1 0 -0.985858 6.854413 10.483508 38 1 0 0.697909 5.836677 11.965257 39 1 0 3.166196 4.940367 8.551267 40 1 0 1.456549 5.940827 7.062122 41 1 0 1.970597 8.710536 2.476549 42 1 0 0.536250 10.961488 -0.886376 43 1 0 -1.537083 11.549959 0.426746 44 1 0 -0.973298 11.057949 4.870498 45 1 0 -0.280340 10.077085 6.175392 46 1 0 -0.495813 6.482835 3.648752 47 1 0 -2.271330 6.491209 3.599232 48 1 0 -1.345531 7.410963 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412416 3.864390 5.493193 2.824618 0.000000 6 N 5.910258 5.165143 6.057204 3.048400 1.349096 7 N 7.602418 5.281119 5.338799 4.407883 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619929 13.031491 8.923526 10.065971 10 C 7.191939 5.809733 5.924096 3.986392 2.080445 11 C 6.560655 3.977836 5.030823 3.744483 1.345030 12 C 4.052736 3.006708 5.793420 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744722 3.804172 5.649429 2.945058 5.024435 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299910 9.521807 4.943128 5.870296 18 C 2.541923 6.308951 8.757194 4.029347 5.287239 19 C 8.184716 11.505390 12.141616 7.890484 9.068965 20 C 3.980243 7.582668 9.428238 4.687317 5.980281 21 C 4.700862 8.666028 10.766712 6.000072 6.952100 22 C 6.075454 9.886870 11.544492 6.878657 7.853987 23 C 6.760071 10.151443 11.118277 6.680708 7.907179 24 C 6.290421 9.249839 9.827561 5.533091 7.067642 25 C 4.973109 7.935833 8.912296 4.403708 6.056787 26 C 5.254106 2.376366 3.627589 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574197 28 C 7.602110 4.082693 1.345856 4.032708 4.574782 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984314 6.884016 6.540503 4.705182 3.122399 33 H 6.735187 3.359733 4.835472 4.234689 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226002 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788784 37 H 4.427232 8.675074 11.297792 6.503519 7.195639 38 H 6.777358 10.748101 12.584952 7.897620 8.693829 39 H 7.115856 9.693474 9.665375 5.728339 7.407689 40 H 4.910989 7.321453 7.920159 3.569716 5.583918 41 H 6.562219 4.515097 2.593322 2.247236 3.692670 42 H 8.885880 4.508840 2.598926 5.990174 6.013276 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112574 2.312554 6.123381 3.364487 2.072794 45 H 3.470341 3.842728 6.736314 2.720303 2.045497 46 H 4.222264 4.647414 5.539224 2.601402 5.140876 47 H 3.518837 4.380670 6.627272 3.931908 5.938105 48 H 4.645732 3.477142 4.927385 3.335228 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380605 0.000000 9 N 9.068411 11.139878 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203607 1.321642 5.615922 11.226376 2.086229 12 C 2.429331 3.594722 3.342534 9.958029 3.465685 13 C 3.269804 4.340612 2.936964 9.934408 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831417 3.157243 10.328866 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960967 17 C 5.984673 7.994718 2.304952 7.760336 7.305168 18 C 5.194360 7.310563 1.376132 6.856446 6.497378 19 C 8.138205 10.270224 6.471682 1.163244 8.984145 20 C 5.559812 7.790015 2.454844 5.389724 6.779432 21 C 6.445900 8.704088 3.724365 4.831495 7.628946 22 C 7.158528 9.412162 4.867718 3.508887 8.229677 23 C 7.090995 9.290986 5.075290 2.592341 8.059495 24 C 6.293131 8.437374 4.238788 3.509740 7.255645 25 C 5.477130 7.648035 2.858156 4.832671 6.575313 26 C 3.964584 4.233875 4.395561 11.256473 4.548125 27 C 4.295333 4.257516 5.159175 11.407782 4.599861 28 C 5.361573 4.785056 6.514159 12.717353 5.413779 29 C 6.062372 5.263820 7.187358 13.814385 6.108318 30 C 5.833141 5.240331 6.663799 13.698330 6.068682 31 C 4.854142 4.745710 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321508 9.521522 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231083 4.974763 1.877824 8.086147 4.341703 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847952 8.886484 3.348829 7.721688 8.157818 37 H 6.807926 9.029064 4.065808 5.637416 8.021793 38 H 7.978757 10.218799 5.828278 3.489238 9.021107 39 H 6.566732 8.585573 4.881133 3.491243 7.400313 40 H 5.096688 7.144535 2.510964 5.648938 6.162108 41 H 4.079320 4.321759 4.904912 10.593074 4.390206 42 H 7.000127 5.970294 8.263760 14.812609 6.916905 43 H 6.638027 5.933153 7.425975 14.616240 6.853803 44 H 3.261436 3.969500 4.054150 10.892015 4.124919 45 H 2.523504 4.200100 2.743278 9.134701 3.759599 46 H 5.587952 6.846480 2.960308 9.582366 6.570372 47 H 6.615421 7.835775 3.473627 10.542386 7.682449 48 H 6.030453 6.810519 4.158382 11.272830 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501838 2.481118 17 C 7.160560 4.732107 4.781804 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268398 8.882168 8.852263 8.889933 9.229545 20 C 7.312350 5.297715 5.226337 4.916487 5.464770 21 C 8.287091 6.321781 6.462874 6.129972 6.764716 22 C 9.156649 7.397742 7.523701 7.324269 7.872980 23 C 9.157508 7.596264 7.556290 7.515289 7.904203 24 C 8.284962 6.770646 6.533830 6.570067 6.832350 25 C 7.320049 5.580435 5.284996 5.210182 5.524698 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558089 2.529177 3.631827 3.688567 28 C 4.182573 4.690997 3.804189 4.784422 4.698675 29 C 4.496914 5.048155 4.346782 5.135736 5.139440 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820027 34 H 4.350568 2.660071 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079452 5.685587 5.840669 4.953335 5.698096 37 H 8.528250 6.466949 6.754122 6.299304 7.053278 38 H 9.988671 8.252641 8.483760 8.258401 8.858908 39 H 8.540153 7.240200 6.881386 7.045739 7.166039 40 H 6.785505 5.114548 4.578939 4.582304 4.737124 41 H 3.852729 3.801178 2.722401 3.875237 3.838496 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874659 5.049288 4.694473 5.099544 5.381282 44 H 2.731128 1.090579 2.193337 2.813759 4.227906 45 H 3.310540 1.091154 2.181831 2.751614 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760358 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574372 11.408202 7.713344 32 H 6.750062 7.912175 7.014554 8.774502 7.084400 33 H 5.677943 7.566269 7.154222 11.183170 8.003303 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824539 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026583 2.681057 4.593855 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569448 43 H 6.509403 8.763865 8.638427 13.543823 9.826005 44 H 3.362193 5.082798 4.954850 9.800179 6.064191 45 H 2.556705 3.870140 3.483914 8.044568 4.413736 46 H 2.756317 4.798899 4.170232 8.520044 5.051938 47 H 2.703363 4.533278 4.421757 9.433929 5.597706 48 H 3.435156 5.727176 5.397663 10.191039 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969138 9.001208 8.951524 7.851810 6.651561 27 C 8.629588 9.523768 9.272716 8.061646 6.992796 28 C 10.015893 10.908202 10.631947 9.400226 8.358332 29 C 10.781476 11.774899 11.625485 10.447688 9.322465 30 C 10.267544 11.364192 11.378697 10.293602 9.075445 31 C 8.911676 10.034857 10.111948 9.078059 7.825081 32 H 7.842177 8.271964 7.995012 7.245985 6.760595 33 H 9.008471 9.964287 10.021277 9.128889 8.081771 34 H 5.033265 5.923284 5.770248 4.663017 3.473495 35 H 6.797718 8.063966 8.383912 7.524649 6.151380 36 H 2.939975 4.261399 5.278705 5.289913 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177821 8.955698 8.572885 7.310714 6.345539 42 H 11.860119 12.841129 12.662307 11.464756 10.363024 43 H 11.002502 12.152017 12.249441 11.209522 9.957836 44 H 7.009851 8.164836 8.485272 7.726508 6.497983 45 H 5.332690 6.430670 6.739303 6.041332 4.860181 46 H 6.416354 7.395327 7.257586 6.091048 4.863689 47 H 6.811933 7.961167 8.093212 7.110828 5.799067 48 H 7.819024 8.911514 8.890396 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515597 5.422698 6.202828 6.990163 7.062983 33 H 3.023746 3.494094 3.862140 3.852092 3.419340 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271918 8.291043 9.587809 10.018605 9.198270 37 H 8.272836 9.075235 10.448468 11.099848 10.460980 38 H 9.976810 10.542762 11.928122 12.766022 12.311006 39 H 8.078113 8.101668 9.384548 10.524621 10.513296 40 H 5.842175 6.070934 7.414458 8.425319 8.267191 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465716 5.684367 6.108044 5.412635 46 H 3.330246 3.685959 4.787269 5.492693 5.259212 47 H 4.009712 4.749340 5.680517 6.003726 5.435135 48 H 2.665281 3.207408 3.967528 4.284912 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375216 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969353 4.922941 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716046 8.491598 5.176625 5.218848 37 H 9.081402 8.303400 9.184907 5.562251 6.814869 38 H 10.966971 9.020343 10.801481 6.945591 8.936781 39 H 9.376416 7.299093 9.407892 4.962572 8.061068 40 H 7.074995 6.415077 7.504560 2.705044 5.604122 41 H 3.371173 5.063770 4.074922 3.175280 4.530896 42 H 3.392059 7.749080 4.614310 6.934010 6.070669 43 H 2.137670 7.868343 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689585 3.640505 2.568623 45 H 4.095214 4.609905 3.795317 2.551381 3.053845 46 H 4.260976 7.304633 6.152221 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867971 2.518159 48 H 3.081185 7.766453 5.620248 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324936 0.000000 38 H 4.727214 2.463014 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756825 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734828 9.995718 7.248851 5.381730 42 H 11.086742 12.184381 13.836700 11.499549 9.446300 43 H 9.712741 11.112627 13.068053 11.481088 9.189799 44 H 5.968994 7.012543 8.966059 8.252775 6.073904 45 H 4.769162 5.426162 7.242966 6.626407 4.572931 46 H 5.815107 6.862370 8.426550 6.310640 3.969456 47 H 5.433236 7.012676 8.901414 7.516279 5.117774 48 H 6.732367 8.112309 9.908608 8.019876 5.635964 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506313 0.000000 45 H 4.540443 7.163627 6.065946 1.773424 0.000000 46 H 3.524186 6.456846 6.094367 4.759446 4.398747 47 H 4.917294 6.927234 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593882912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049908683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2261 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2908. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 3205 2695. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000133 -0.000003124 -0.000001984 2 9 -0.000000456 -0.000001528 -0.000000880 3 9 0.000002191 0.000002866 0.000001374 4 8 0.000000661 0.000000794 0.000000329 5 7 -0.000002171 0.000000720 0.000000793 6 7 -0.000002161 0.000001410 0.000001578 7 7 -0.000002900 0.000002142 0.000002126 8 7 0.000000466 -0.000000911 -0.000000769 9 7 0.000000048 0.000001758 0.000001135 10 6 -0.000002741 0.000002392 0.000002017 11 6 -0.000002211 0.000001350 0.000001373 12 6 -0.000001522 -0.000000501 0.000000058 13 6 0.000000189 -0.000000095 -0.000000116 14 6 0.000000755 -0.000001334 -0.000000937 15 6 0.000002376 -0.000001058 -0.000001198 16 6 0.000000286 -0.000001588 -0.000001222 17 6 -0.000000459 -0.000002649 -0.000001688 18 6 -0.000000068 -0.000001504 -0.000000875 19 6 -0.000000028 0.000001220 0.000000718 20 6 0.000000006 -0.000000818 -0.000000479 21 6 -0.000000747 -0.000001235 -0.000000613 22 6 -0.000000639 -0.000000626 -0.000000255 23 6 -0.000000031 0.000000550 0.000000367 24 6 0.000000756 0.000000958 0.000000523 25 6 0.000000790 0.000000265 0.000000050 26 6 0.000000511 0.000000291 0.000000096 27 6 0.000001292 0.000001405 0.000000581 28 6 0.000001526 0.000001772 0.000000844 29 6 0.000001206 0.000001067 0.000000426 30 6 0.000000553 -0.000000056 -0.000000199 31 6 0.000000129 -0.000000395 -0.000000273 32 1 -0.000003069 0.000003059 0.000002663 33 1 -0.000002306 0.000000774 0.000001040 34 1 0.000000551 0.000000443 0.000000244 35 1 0.000000369 -0.000001947 -0.000001360 36 1 -0.000000716 -0.000003324 -0.000001988 37 1 -0.000001382 -0.000002070 -0.000001065 38 1 -0.000001329 -0.000000916 -0.000000332 39 1 0.000001325 0.000001832 0.000000894 40 1 0.000001307 0.000000653 0.000000100 41 1 0.000001504 0.000001975 0.000000951 42 1 0.000001448 0.000001389 0.000000592 43 1 0.000000213 -0.000000644 -0.000000467 44 1 -0.000001856 -0.000000983 -0.000000287 45 1 -0.000001733 -0.000000663 -0.000000009 46 1 0.000002753 -0.000000370 -0.000000862 47 1 0.000002779 -0.000001890 -0.000001853 48 1 0.000002667 -0.000000856 -0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000001387 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 0.000000034 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= -3.18D-11 DEPred=-6.42D-12 R= 4.95D+00 Trust test= 4.95D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.96528915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08941 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 -0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 -0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D11 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 0.00000 0.00000 -0.00000 -0.00000 -3.05313 D13 0.09609 -0.00000 0.00000 -0.00000 -0.00000 0.09609 D14 -1.55950 0.00000 0.00000 0.00001 0.00001 -1.55950 D15 2.58406 0.00000 0.00000 0.00001 0.00001 2.58407 D16 0.53484 0.00000 0.00000 0.00001 0.00001 0.53485 D17 1.47346 0.00000 0.00000 0.00001 0.00001 1.47347 D18 -0.66616 0.00000 0.00000 0.00001 0.00001 -0.66615 D19 -2.71538 0.00000 0.00000 0.00001 0.00001 -2.71537 D20 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12923 D22 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D25 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D26 -0.00869 -0.00000 0.00000 -0.00000 -0.00000 -0.00869 D27 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D28 0.01489 -0.00000 0.00000 0.00000 0.00000 0.01489 D29 -3.13816 0.00000 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0.00000 0.00000 3.14067 D85 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 -0.00000 -0.00000 -0.00417 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-6.371473D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703364 2 9 0 -2.019127 10.795475 2.824705 3 9 0 2.458117 9.483334 0.049530 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084604 11.154929 5.098722 6 7 0 2.103595 10.869119 5.935401 7 7 0 2.711638 12.476450 4.463111 8 7 0 -0.528919 7.361612 6.475421 9 7 0 3.815433 4.270357 11.915541 10 6 0 3.051744 11.688499 5.515756 11 6 0 1.465370 12.105479 4.226610 12 6 0 -0.144994 10.402893 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387788 8.320199 4.370312 15 6 0 -1.375309 7.097881 3.445199 16 6 0 -1.519083 7.872600 5.797875 17 6 0 -2.201534 7.295845 8.059983 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017119 4.742020 11.213142 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089545 6.420107 10.051926 22 6 0 0.857739 5.856870 10.892159 23 6 0 2.035654 5.320760 10.350527 24 6 0 2.253382 5.355749 8.965933 25 6 0 1.296602 5.918261 8.134721 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200302 9.326771 2.029632 28 6 0 1.345779 9.805294 0.735368 29 6 0 0.387849 10.604201 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898596 10.448952 2.144233 32 1 0 4.022037 11.722467 5.992458 33 1 0 0.810980 12.491650 3.458173 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243422 8.954068 4.123285 36 1 0 -2.739599 7.103069 8.977560 37 1 0 -0.985832 6.854464 10.483511 38 1 0 0.697934 5.836725 11.965260 39 1 0 3.166171 4.940314 8.551260 40 1 0 1.456524 5.940778 7.062115 41 1 0 1.970603 8.710543 2.476553 42 1 0 0.536258 10.961497 -0.886371 43 1 0 -1.537081 11.549959 0.426746 44 1 0 -0.973302 11.057943 4.870497 45 1 0 -0.280344 10.077081 6.175393 46 1 0 -0.495809 6.482830 3.648752 47 1 0 -2.271326 6.491203 3.599226 48 1 0 -1.345523 7.410958 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890313 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241398 4.795003 0.000000 5 N 5.412410 3.864390 5.493187 2.824620 0.000000 6 N 5.910255 5.165142 6.057191 3.048399 1.349096 7 N 7.602412 5.281117 5.338794 4.407890 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346034 9 N 9.345298 12.619928 13.031487 8.923523 10.065972 10 C 7.191935 5.809731 5.924084 3.986395 2.080445 11 C 6.560648 3.977834 5.030824 3.744491 1.345030 12 C 4.052730 3.006708 5.793417 2.422943 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744725 3.804172 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299907 9.521807 4.943126 5.870290 18 C 2.541923 6.308948 8.757194 4.029345 5.287236 19 C 8.184715 11.505389 12.141613 7.890481 9.068966 20 C 3.980243 7.582666 9.428238 4.687315 5.980280 21 C 4.700863 8.666017 10.766702 6.000061 6.952079 22 C 6.075455 9.886860 11.544482 6.878646 7.853969 23 C 6.760070 10.151441 11.118275 6.680705 7.907179 24 C 6.290420 9.249845 9.827569 5.533099 7.067662 25 C 4.973107 7.935840 8.912305 4.403718 6.056809 26 C 5.254104 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620509 2.355493 4.945424 5.050488 30 C 6.924629 2.347068 3.613778 4.796094 4.634354 31 C 5.592079 1.355991 4.072803 3.683832 3.627739 32 H 7.984311 6.884013 6.540487 4.705183 3.122399 33 H 6.735178 3.359732 4.835480 4.234699 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226005 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211836 10.601492 6.004568 6.788777 37 H 4.427233 8.675055 11.297774 6.503500 7.195600 38 H 6.777360 10.748087 12.584936 7.897605 8.693800 39 H 7.115854 9.693486 9.665391 5.728354 7.407725 40 H 4.910986 7.321467 7.920179 3.569740 5.583960 41 H 6.562220 4.515097 2.593322 2.247236 3.692667 42 H 8.885880 4.508840 2.598926 5.990174 6.013271 43 H 7.365882 2.559652 4.513849 5.766150 5.371837 44 H 4.112566 2.312553 6.123378 3.364487 2.072793 45 H 3.470335 3.842729 6.736312 2.720304 2.045498 46 H 4.222266 4.647414 5.539233 2.601402 5.140878 47 H 3.518843 4.380668 6.627279 3.931908 5.938105 48 H 4.645735 3.477142 4.927390 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418637 6.380609 0.000000 9 N 9.068414 11.139885 7.617360 0.000000 10 C 1.321541 1.358160 5.697723 9.826968 0.000000 11 C 2.203607 1.321642 5.615924 11.226380 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020239 5.689194 15 C 5.703168 6.831420 3.157242 10.328862 6.705205 16 C 4.703386 6.393437 1.304071 8.880262 5.960968 17 C 5.984670 7.994712 2.304952 7.760335 7.305165 18 C 5.194359 7.310562 1.376132 6.856445 6.497378 19 C 8.138208 10.270231 6.471681 1.163244 8.984151 20 C 5.559812 7.790017 2.454844 5.389723 6.779434 21 C 6.445878 8.704066 3.724362 4.831495 7.628924 22 C 7.158509 9.412144 4.867715 3.508887 8.229658 23 C 7.090997 9.290991 5.075289 2.592341 8.059500 24 C 6.293156 8.437404 4.238790 3.509739 7.255675 25 C 5.477157 7.648065 2.858158 4.832670 6.575344 26 C 3.964579 4.233875 4.395560 11.256471 4.548121 27 C 4.295324 4.257515 5.159176 11.407780 4.599854 28 C 5.361562 4.785051 6.514160 12.717350 5.413768 29 C 6.062363 5.263814 7.187358 13.814382 6.108308 30 C 5.833134 5.240326 6.663798 13.698328 6.068675 31 C 4.854137 4.745707 5.331746 12.485015 5.339366 32 H 2.100447 2.150474 6.321512 9.521531 1.081604 33 H 3.231117 2.150031 6.100525 12.171421 3.146382 34 H 3.231084 4.974770 1.877823 8.086144 4.341707 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847948 8.886477 3.348828 7.721686 8.157813 37 H 6.807887 9.029022 4.065803 5.637417 8.021752 38 H 7.978726 10.218766 5.828275 3.489238 9.021074 39 H 6.566774 8.585622 4.881136 3.491242 7.400363 40 H 5.096737 7.144588 2.510969 5.648938 6.162162 41 H 4.079310 4.321760 4.904913 10.593071 4.390199 42 H 7.000117 5.970286 8.263761 14.812606 6.916894 43 H 6.638022 5.933147 7.425974 14.616238 6.853796 44 H 3.261437 3.969498 4.054148 10.892014 4.124919 45 H 2.523506 4.200100 2.743278 9.134700 3.759601 46 H 5.587951 6.846486 2.960306 9.582361 6.570374 47 H 6.615421 7.835778 3.473627 10.542385 7.682450 48 H 6.030450 6.810520 4.158381 11.272825 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160553 4.732100 4.781802 3.914735 4.692342 18 C 6.613922 4.330551 4.227248 3.662228 4.346128 19 C 10.268402 8.882166 8.852261 8.889931 9.229542 20 C 7.312350 5.297712 5.226335 4.916486 5.464770 21 C 8.287069 6.321762 6.462862 6.129968 6.764718 22 C 9.156630 7.397726 7.523691 7.324265 7.872981 23 C 9.157510 7.596262 7.556288 7.515288 7.904200 24 C 8.284986 6.770659 6.533837 6.570069 6.832344 25 C 7.320074 5.580449 5.285005 5.210184 5.524693 26 C 3.187389 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688571 28 C 4.182574 4.690994 3.804189 4.784424 4.698680 29 C 4.496912 5.048153 4.346782 5.135738 5.139444 30 C 4.208228 4.366491 3.844374 4.425791 4.667766 31 C 3.559313 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522509 4.802873 5.820033 34 H 4.350575 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079443 5.685580 5.840667 4.953336 5.698100 37 H 8.528210 6.466917 6.754103 6.299297 7.053282 38 H 9.988640 8.252617 8.483746 8.258396 8.858911 39 H 8.540194 7.240224 6.881400 7.045742 7.166031 40 H 6.785551 5.114578 4.578959 4.582308 4.737114 41 H 3.852733 3.801176 2.722401 3.875239 3.838500 42 H 5.321138 6.093246 5.431090 6.189598 6.110983 43 H 4.874656 5.049287 4.694473 5.099544 5.381285 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717579 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877231 11.756439 8.695975 29 C 6.577051 8.976825 8.524915 12.813361 9.496712 30 C 5.864424 8.200837 7.933888 12.644178 9.045524 31 C 4.513502 6.829044 6.574370 11.408200 7.713343 32 H 6.750063 7.912173 7.014556 8.774511 7.084404 33 H 5.677942 7.566260 7.154218 11.183173 8.003301 34 H 2.417685 4.136963 3.113550 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747041 2.727876 4.584582 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673415 3.409659 40 H 3.766228 4.026578 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763863 8.638426 13.543821 9.826003 44 H 3.362190 5.082791 4.954846 9.800178 6.064188 45 H 2.556703 3.870133 3.483910 8.044567 4.413733 46 H 2.756316 4.798901 4.170232 8.520040 5.051936 47 H 2.703365 4.533285 4.421760 9.433928 5.597708 48 H 3.435156 5.727179 5.397663 10.191034 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969127 9.001198 8.951522 7.851817 6.651569 27 C 8.629577 9.523758 9.272714 8.061654 6.992806 28 C 10.015882 10.908192 10.631945 9.400233 8.358341 29 C 10.781465 11.774889 11.625483 10.447696 9.322473 30 C 10.267533 11.364182 11.378695 10.293609 9.075453 31 C 8.911665 10.034847 10.111946 9.078066 7.825089 32 H 7.842155 8.271946 7.995019 7.246019 6.760629 33 H 9.008449 9.964269 10.021279 9.128911 8.081793 34 H 5.033255 5.923274 5.770245 4.663023 3.473504 35 H 6.797715 8.063963 8.383911 7.524651 6.151383 36 H 2.939980 4.261401 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177810 8.955688 8.572883 7.310722 6.345548 42 H 11.860109 12.841119 12.662305 11.464763 10.363033 43 H 11.002491 12.152008 12.249439 11.209529 9.957843 44 H 7.009833 8.164821 8.485271 7.726520 6.497997 45 H 5.332670 6.430654 6.739301 6.041346 4.860197 46 H 6.416356 7.395327 7.257582 6.091040 4.863681 47 H 6.811942 7.961174 8.093211 7.110821 5.799058 48 H 7.819024 8.911514 8.890393 7.765932 6.489638 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422688 6.202815 6.990151 7.062974 33 H 3.023753 3.494103 3.862147 3.852097 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272817 9.075217 10.448449 11.099829 10.460961 38 H 9.976795 10.542746 11.928106 12.766007 12.310990 39 H 8.078128 8.101684 9.384563 10.524635 10.513310 40 H 5.842194 6.070954 7.414477 8.425337 8.267208 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330250 3.685965 4.787276 5.492699 5.259216 47 H 4.009713 4.749344 5.680522 6.003730 5.435137 48 H 2.665282 3.207411 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969357 4.922948 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828065 8.716042 8.491588 5.176623 5.218849 37 H 9.081383 8.303358 9.184867 5.562234 6.814862 38 H 10.966956 9.020309 10.801451 6.945578 8.936777 39 H 9.376430 7.299149 9.407929 4.962585 8.061072 40 H 7.075012 6.415134 7.504602 2.705068 5.604127 41 H 3.371173 5.063760 4.074932 3.175280 4.530897 42 H 3.392059 7.749066 4.614314 6.934011 6.070670 43 H 2.137670 7.868335 3.948382 6.553170 4.571866 44 H 2.794453 5.162732 2.689580 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551382 3.053846 46 H 4.260979 7.304634 6.152230 2.619818 3.063715 47 H 4.434543 8.526435 6.747286 3.867971 2.518158 48 H 3.081186 7.766449 5.620254 3.720714 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324949 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303757 4.963536 4.307103 0.000000 40 H 4.756816 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734811 9.995703 7.248867 5.381752 42 H 11.086742 12.184362 13.836684 11.499563 9.446318 43 H 9.712739 11.112608 13.068038 11.481102 9.189814 44 H 5.968987 7.012512 8.966037 8.252796 6.073930 45 H 4.769154 5.426127 7.242942 6.626431 4.572963 46 H 5.815109 6.862373 8.426552 6.310629 3.969442 47 H 5.433244 7.012690 8.901425 7.516266 5.117756 48 H 6.732371 8.112310 9.908608 8.019868 5.635956 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524194 6.456853 6.094371 4.759445 4.398747 47 H 4.917298 6.927239 6.016208 4.914887 4.843466 48 H 3.562546 5.190042 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595671360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051697031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1346 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3096 1478. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000321 -0.000003069 -0.000001936 2 9 -0.000000494 -0.000001505 -0.000000882 3 9 0.000002217 0.000002849 0.000001366 4 8 0.000000649 0.000000801 0.000000434 5 7 -0.000002005 0.000000725 0.000001041 6 7 -0.000002366 0.000001435 0.000001331 7 7 -0.000002779 0.000002304 0.000002061 8 7 0.000000426 -0.000000957 -0.000000682 9 7 0.000000058 0.000001733 0.000001146 10 6 -0.000002754 0.000002274 0.000002204 11 6 -0.000002518 0.000001065 0.000001254 12 6 -0.000001347 -0.000000206 0.000000112 13 6 0.000000085 -0.000000138 -0.000000107 14 6 0.000000826 -0.000001192 -0.000001066 15 6 0.000002316 -0.000001113 -0.000001265 16 6 0.000000423 -0.000001735 -0.000001082 17 6 -0.000000340 -0.000002696 -0.000001644 18 6 0.000000015 -0.000001481 -0.000001022 19 6 -0.000000005 0.000001238 0.000000752 20 6 -0.000000027 -0.000000782 -0.000000589 21 6 -0.000000777 -0.000001258 -0.000000626 22 6 -0.000000811 -0.000000573 -0.000000197 23 6 0.000000115 0.000000466 0.000000344 24 6 0.000000755 0.000000986 0.000000471 25 6 0.000000723 0.000000351 0.000000015 26 6 0.000000574 0.000000263 0.000000018 27 6 0.000001161 0.000001391 0.000000704 28 6 0.000001548 0.000001784 0.000000768 29 6 0.000001183 0.000001064 0.000000435 30 6 0.000000471 -0.000000053 -0.000000089 31 6 0.000000273 -0.000000447 -0.000000380 32 1 -0.000003017 0.000003063 0.000002691 33 1 -0.000002275 0.000000815 0.000001015 34 1 0.000000563 0.000000491 0.000000110 35 1 0.000000390 -0.000001969 -0.000001358 36 1 -0.000000781 -0.000003297 -0.000001992 37 1 -0.000001372 -0.000002120 -0.000001056 38 1 -0.000001339 -0.000000945 -0.000000301 39 1 0.000001358 0.000001852 0.000000890 40 1 0.000001331 0.000000660 0.000000166 41 1 0.000001511 0.000001975 0.000000953 42 1 0.000001462 0.000001390 0.000000568 43 1 0.000000219 -0.000000642 -0.000000465 44 1 -0.000001836 -0.000001037 -0.000000195 45 1 -0.000001727 -0.000000674 -0.000000088 46 1 0.000002779 -0.000000362 -0.000000847 47 1 0.000002793 -0.000001870 -0.000001838 48 1 0.000002667 -0.000000855 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001388 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 0.000000031 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= -9.09D-13 DEPred=-6.37D-12 R= 1.43D-01 Trust test= 1.43D-01 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.80728572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -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=-6.243710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981726 6.703365 2 9 0 -2.019126 10.795482 2.824707 3 9 0 2.458107 9.483321 0.049523 4 8 0 1.048858 8.394396 4.501524 5 7 0 1.084610 11.154929 5.098721 6 7 0 2.103596 10.869120 5.935405 7 7 0 2.711651 12.476439 4.463107 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270360 11.915543 10 6 0 3.051750 11.688493 5.515758 11 6 0 1.465382 12.105471 4.226604 12 6 0 -0.144991 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375314 7.097885 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295843 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742024 11.213144 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089559 6.420081 10.051924 22 6 0 0.857725 5.856844 10.892158 23 6 0 2.035655 5.320763 10.350529 24 6 0 2.253396 5.355779 8.965937 25 6 0 1.296615 5.918289 8.134725 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200297 9.326766 2.029629 28 6 0 1.345772 9.805286 0.735363 29 6 0 0.387843 10.604195 0.126931 30 6 0 -0.755479 10.928777 0.851345 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022042 11.722460 5.992464 33 1 0 0.810997 12.491640 3.458162 34 1 0 0.855568 7.946883 5.349865 35 1 0 -2.243422 8.954074 4.123288 36 1 0 -2.739602 7.103066 8.977560 37 1 0 -0.985857 6.854414 10.483508 38 1 0 0.697910 5.836678 11.965257 39 1 0 3.166196 4.940366 8.551267 40 1 0 1.456549 5.940827 7.062121 41 1 0 1.970597 8.710536 2.476549 42 1 0 0.536250 10.961488 -0.886376 43 1 0 -1.537083 11.549959 0.426746 44 1 0 -0.973298 11.057949 4.870498 45 1 0 -0.280341 10.077085 6.175392 46 1 0 -0.495813 6.482835 3.648751 47 1 0 -2.271330 6.491208 3.599231 48 1 0 -1.345531 7.410963 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412415 3.864390 5.493193 2.824617 0.000000 6 N 5.910257 5.165143 6.057204 3.048400 1.349096 7 N 7.602418 5.281119 5.338799 4.407883 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619929 13.031490 8.923525 10.065970 10 C 7.191939 5.809733 5.924097 3.986392 2.080445 11 C 6.560655 3.977836 5.030823 3.744482 1.345030 12 C 4.052736 3.006708 5.793420 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744722 3.804173 5.649429 2.945058 5.024436 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299910 9.521807 4.943128 5.870296 18 C 2.541923 6.308951 8.757194 4.029347 5.287238 19 C 8.184716 11.505390 12.141616 7.890483 9.068965 20 C 3.980243 7.582668 9.428238 4.687317 5.980281 21 C 4.700862 8.666028 10.766712 6.000072 6.952099 22 C 6.075454 9.886869 11.544492 6.878656 7.853986 23 C 6.760071 10.151443 11.118277 6.680707 7.907178 24 C 6.290421 9.249839 9.827561 5.533091 7.067642 25 C 4.973109 7.935833 8.912296 4.403708 6.056787 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574782 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984313 6.884016 6.540504 4.705182 3.122399 33 H 6.735187 3.359734 4.835471 4.234689 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226002 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788783 37 H 4.427232 8.675074 11.297792 6.503519 7.195638 38 H 6.777358 10.748101 12.584952 7.897620 8.693828 39 H 7.115856 9.693474 9.665375 5.728339 7.407690 40 H 4.910989 7.321453 7.920159 3.569717 5.583918 41 H 6.562219 4.515097 2.593322 2.247236 3.692670 42 H 8.885880 4.508840 2.598926 5.990174 6.013277 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112574 2.312554 6.123381 3.364487 2.072794 45 H 3.470341 3.842728 6.736314 2.720303 2.045497 46 H 4.222265 4.647414 5.539224 2.601402 5.140876 47 H 3.518837 4.380670 6.627272 3.931908 5.938105 48 H 4.645732 3.477142 4.927385 3.335228 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380605 0.000000 9 N 9.068411 11.139877 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826961 0.000000 11 C 2.203607 1.321642 5.615922 11.226375 2.086229 12 C 2.429331 3.594723 3.342535 9.958029 3.465685 13 C 3.269804 4.340612 2.936964 9.934408 4.233514 14 C 4.597417 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831417 3.157243 10.328866 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984672 7.994717 2.304952 7.760336 7.305167 18 C 5.194359 7.310562 1.376132 6.856446 6.497377 19 C 8.138204 10.270223 6.471682 1.163244 8.984144 20 C 5.559811 7.790015 2.454844 5.389724 6.779431 21 C 6.445899 8.704087 3.724365 4.831495 7.628945 22 C 7.158527 9.412161 4.867718 3.508887 8.229675 23 C 7.090995 9.290985 5.075290 2.592341 8.059494 24 C 6.293131 8.437374 4.238788 3.509740 7.255644 25 C 5.477130 7.648035 2.858156 4.832670 6.575313 26 C 3.964584 4.233875 4.395561 11.256473 4.548125 27 C 4.295334 4.257517 5.159175 11.407782 4.599862 28 C 5.361574 4.785056 6.514159 12.717353 5.413779 29 C 6.062373 5.263821 7.187358 13.814385 6.108319 30 C 5.833141 5.240332 6.663799 13.698330 6.068683 31 C 4.854142 4.745710 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321507 9.521520 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231083 4.974762 1.877824 8.086146 4.341702 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847951 8.886483 3.348829 7.721688 8.157816 37 H 6.807925 9.029063 4.065808 5.637416 8.021792 38 H 7.978756 10.218798 5.828278 3.489238 9.021105 39 H 6.566732 8.585573 4.881133 3.491243 7.400313 40 H 5.096688 7.144535 2.510964 5.648938 6.162108 41 H 4.079321 4.321759 4.904912 10.593074 4.390206 42 H 7.000128 5.970294 8.263760 14.812608 6.916906 43 H 6.638027 5.933154 7.425975 14.616240 6.853803 44 H 3.261435 3.969500 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743278 9.134701 3.759599 46 H 5.587952 6.846480 2.960308 9.582366 6.570372 47 H 6.615421 7.835775 3.473627 10.542386 7.682449 48 H 6.030454 6.810519 4.158382 11.272829 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501838 2.481118 17 C 7.160559 4.732106 4.781804 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268398 8.882168 8.852263 8.889932 9.229545 20 C 7.312350 5.297715 5.226337 4.916487 5.464770 21 C 8.287090 6.321781 6.462874 6.129972 6.764716 22 C 9.156648 7.397742 7.523700 7.324269 7.872980 23 C 9.157507 7.596264 7.556290 7.515289 7.904203 24 C 8.284962 6.770647 6.533830 6.570067 6.832350 25 C 7.320049 5.580435 5.284996 5.210182 5.524698 26 C 3.187387 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558089 2.529177 3.631827 3.688567 28 C 4.182573 4.690997 3.804189 4.784422 4.698675 29 C 4.496914 5.048155 4.346782 5.135736 5.139440 30 C 4.208231 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820027 34 H 4.350568 2.660071 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079451 5.685586 5.840669 4.953335 5.698096 37 H 8.528249 6.466949 6.754122 6.299304 7.053278 38 H 9.988670 8.252640 8.483760 8.258401 8.858908 39 H 8.540153 7.240201 6.881386 7.045739 7.166039 40 H 6.785505 5.114548 4.578939 4.582304 4.737124 41 H 3.852728 3.801178 2.722401 3.875237 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874660 5.049288 4.694473 5.099544 5.381283 44 H 2.731128 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760358 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644180 9.045526 31 C 4.513503 6.829046 6.574372 11.408201 7.713344 32 H 6.750061 7.912174 7.014553 8.774501 7.084399 33 H 5.677943 7.566269 7.154221 11.183170 8.003303 34 H 2.417685 4.136965 3.113552 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824539 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026583 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763864 8.638427 13.543823 9.826005 44 H 3.362193 5.082798 4.954850 9.800179 6.064191 45 H 2.556704 3.870139 3.483914 8.044568 4.413736 46 H 2.756317 4.798900 4.170232 8.520044 5.051938 47 H 2.703363 4.533278 4.421757 9.433929 5.597706 48 H 3.435156 5.727176 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969138 9.001208 8.951524 7.851810 6.651561 27 C 8.629588 9.523767 9.272716 8.061646 6.992796 28 C 10.015893 10.908202 10.631947 9.400226 8.358332 29 C 10.781476 11.774899 11.625485 10.447688 9.322465 30 C 10.267544 11.364192 11.378697 10.293602 9.075445 31 C 8.911676 10.034857 10.111948 9.078059 7.825081 32 H 7.842175 8.271962 7.995011 7.245984 6.760594 33 H 9.008470 9.964286 10.021277 9.128889 8.081770 34 H 5.033265 5.923283 5.770247 4.663017 3.473495 35 H 6.797718 8.063966 8.383912 7.524649 6.151380 36 H 2.939975 4.261399 5.278705 5.289913 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177821 8.955698 8.572885 7.310714 6.345539 42 H 11.860119 12.841129 12.662307 11.464756 10.363024 43 H 11.002502 12.152017 12.249441 11.209522 9.957836 44 H 7.009850 8.164835 8.485272 7.726508 6.497984 45 H 5.332690 6.430669 6.739303 6.041332 4.860181 46 H 6.416354 7.395327 7.257586 6.091048 4.863689 47 H 6.811933 7.961167 8.093212 7.110828 5.799066 48 H 7.819024 8.911514 8.890396 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515597 5.422698 6.202829 6.990164 7.062984 33 H 3.023746 3.494094 3.862139 3.852092 3.419340 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271918 8.291043 9.587808 10.018605 9.198270 37 H 8.272835 9.075235 10.448468 11.099847 10.460979 38 H 9.976810 10.542761 11.928122 12.766022 12.311005 39 H 8.078114 8.101669 9.384548 10.524621 10.513296 40 H 5.842175 6.070934 7.414458 8.425319 8.267192 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465716 5.684367 6.108044 5.412635 46 H 3.330246 3.685959 4.787269 5.492693 5.259212 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967528 4.284912 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375217 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969353 4.922940 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716044 8.491598 5.176625 5.218848 37 H 9.081402 8.303398 9.184906 5.562251 6.814869 38 H 10.966971 9.020341 10.801480 6.945591 8.936781 39 H 9.376416 7.299092 9.407891 4.962572 8.061068 40 H 7.074996 6.415077 7.504560 2.705044 5.604122 41 H 3.371173 5.063770 4.074921 3.175279 4.530896 42 H 3.392059 7.749081 4.614310 6.934010 6.070669 43 H 2.137670 7.868344 3.948383 6.553170 4.571866 44 H 2.794455 5.162732 2.689585 3.640505 2.568624 45 H 4.095214 4.609905 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152220 2.619819 3.063714 47 H 4.434543 8.526434 6.747283 3.867971 2.518159 48 H 3.081185 7.766453 5.620248 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324936 0.000000 38 H 4.727215 2.463014 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756825 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734828 9.995718 7.248851 5.381730 42 H 11.086742 12.184381 13.836700 11.499549 9.446301 43 H 9.712741 11.112627 13.068053 11.481089 9.189799 44 H 5.968994 7.012543 8.966059 8.252775 6.073904 45 H 4.769161 5.426162 7.242966 6.626407 4.572932 46 H 5.815107 6.862370 8.426550 6.310640 3.969456 47 H 5.433237 7.012676 8.901414 7.516279 5.117773 48 H 6.732367 8.112309 9.908607 8.019876 5.635964 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506313 0.000000 45 H 4.540443 7.163627 6.065945 1.773424 0.000000 46 H 3.524186 6.456846 6.094367 4.759446 4.398747 47 H 4.917294 6.927234 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594113267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050139039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2775. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2261 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000188 -0.000003110 -0.000001983 2 9 -0.000000460 -0.000001525 -0.000000882 3 9 0.000002203 0.000002865 0.000001364 4 8 0.000000637 0.000000790 0.000000339 5 7 -0.000002062 0.000000688 0.000000867 6 7 -0.000002266 0.000001453 0.000001464 7 7 -0.000002810 0.000002217 0.000002091 8 7 0.000000406 -0.000000917 -0.000000702 9 7 -0.000000010 0.000001793 0.000001083 10 6 -0.000002746 0.000002329 0.000002092 11 6 -0.000002352 0.000001264 0.000001402 12 6 -0.000001482 -0.000000456 0.000000075 13 6 0.000000204 -0.000000089 -0.000000130 14 6 0.000000748 -0.000001332 -0.000000967 15 6 0.000002383 -0.000001048 -0.000001196 16 6 0.000000383 -0.000001613 -0.000001205 17 6 -0.000000449 -0.000002662 -0.000001647 18 6 0.000000002 -0.000001492 -0.000000975 19 6 0.000000244 0.000001058 0.000000959 20 6 -0.000000000 -0.000000831 -0.000000445 21 6 -0.000000777 -0.000001208 -0.000000708 22 6 -0.000000798 -0.000000555 -0.000000199 23 6 -0.000000107 0.000000595 0.000000291 24 6 0.000000768 0.000000975 0.000000338 25 6 0.000000706 0.000000306 0.000000040 26 6 0.000000509 0.000000292 0.000000091 27 6 0.000001270 0.000001410 0.000000597 28 6 0.000001525 0.000001762 0.000000863 29 6 0.000001203 0.000001077 0.000000414 30 6 0.000000537 -0.000000055 -0.000000183 31 6 0.000000160 -0.000000417 -0.000000270 32 1 -0.000003056 0.000003070 0.000002656 33 1 -0.000002299 0.000000789 0.000001025 34 1 0.000000555 0.000000448 0.000000232 35 1 0.000000363 -0.000001948 -0.000001359 36 1 -0.000000717 -0.000003325 -0.000001990 37 1 -0.000001360 -0.000002077 -0.000001058 38 1 -0.000001311 -0.000000926 -0.000000287 39 1 0.000001363 0.000001807 0.000000904 40 1 0.000001314 0.000000645 0.000000123 41 1 0.000001505 0.000001978 0.000000945 42 1 0.000001450 0.000001389 0.000000586 43 1 0.000000213 -0.000000643 -0.000000471 44 1 -0.000001854 -0.000000991 -0.000000286 45 1 -0.000001739 -0.000000656 -0.000000023 46 1 0.000002750 -0.000000369 -0.000000862 47 1 0.000002775 -0.000001893 -0.000001853 48 1 0.000002666 -0.000000859 -0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003325 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000034 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= -1.36D-12 DEPred=-6.24D-12 R= 2.18D-01 Trust test= 2.18D-01 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.31313197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-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 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-8.094594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703364 2 9 0 -2.019128 10.795474 2.824704 3 9 0 2.458118 9.483336 0.049530 4 8 0 1.048858 8.394394 4.501524 5 7 0 1.084603 11.154928 5.098722 6 7 0 2.103593 10.869118 5.935402 7 7 0 2.711638 12.476450 4.463114 8 7 0 -0.528919 7.361612 6.475420 9 7 0 3.815434 4.270357 11.915541 10 6 0 3.051743 11.688498 5.515758 11 6 0 1.465369 12.105479 4.226612 12 6 0 -0.144995 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387788 8.320198 4.370312 15 6 0 -1.375309 7.097880 3.445198 16 6 0 -1.519083 7.872599 5.797874 17 6 0 -2.201533 7.295845 8.059983 18 6 0 -0.887850 7.036260 7.763463 19 6 0 3.017120 4.742020 11.213142 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089543 6.420112 10.051926 22 6 0 0.857741 5.856874 10.892159 23 6 0 2.035654 5.320760 10.350527 24 6 0 2.253380 5.355745 8.965932 25 6 0 1.296600 5.918257 8.134720 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200302 9.326772 2.029632 28 6 0 1.345779 9.805295 0.735368 29 6 0 0.387849 10.604202 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898597 10.448952 2.144232 32 1 0 4.022036 11.722466 5.992461 33 1 0 0.810981 12.491650 3.458174 34 1 0 0.855568 7.946880 5.349864 35 1 0 -2.243422 8.954067 4.123284 36 1 0 -2.739598 7.103069 8.977561 37 1 0 -0.985828 6.854472 10.483511 38 1 0 0.697938 5.836734 11.965260 39 1 0 3.166167 4.940307 8.551259 40 1 0 1.456521 5.940771 7.062114 41 1 0 1.970603 8.710544 2.476553 42 1 0 0.536258 10.961499 -0.886370 43 1 0 -1.537081 11.549958 0.426746 44 1 0 -0.973303 11.057943 4.870496 45 1 0 -0.280346 10.077080 6.175392 46 1 0 -0.495808 6.482830 3.648751 47 1 0 -2.271325 6.491202 3.599225 48 1 0 -1.345522 7.410957 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890313 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412408 3.864390 5.493187 2.824620 0.000000 6 N 5.910253 5.165142 6.057191 3.048398 1.349096 7 N 7.602411 5.281118 5.338794 4.407890 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346033 9 N 9.345298 12.619928 13.031487 8.923523 10.065971 10 C 7.191933 5.809732 5.924084 3.986394 2.080445 11 C 6.560647 3.977836 5.030824 3.744490 1.345030 12 C 4.052729 3.006708 5.793417 2.422943 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744726 3.804172 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247550 17 C 1.715163 6.299906 9.521807 4.943125 5.870288 18 C 2.541923 6.308948 8.757194 4.029344 5.287234 19 C 8.184715 11.505389 12.141613 7.890481 9.068965 20 C 3.980243 7.582666 9.428238 4.687315 5.980278 21 C 4.700863 8.666015 10.766700 6.000059 6.952074 22 C 6.075455 9.886859 11.544481 6.878645 7.853964 23 C 6.760070 10.151441 11.118275 6.680705 7.907178 24 C 6.290420 9.249846 9.827570 5.533100 7.067664 25 C 4.973106 7.935841 8.912307 4.403720 6.056811 26 C 5.254104 2.376366 3.627590 2.356926 2.961218 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620508 2.355493 4.945423 5.050489 30 C 6.924629 2.347068 3.613778 4.796094 4.634355 31 C 5.592079 1.355991 4.072803 3.683832 3.627740 32 H 7.984309 6.884014 6.540487 4.705182 3.122399 33 H 6.735177 3.359734 4.835480 4.234699 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226005 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211835 10.601492 6.004567 6.788775 37 H 4.427233 8.675052 11.297771 6.503497 7.195593 38 H 6.777360 10.748085 12.584934 7.897603 8.693794 39 H 7.115853 9.693488 9.665394 5.728357 7.407729 40 H 4.910985 7.321470 7.920183 3.569744 5.583965 41 H 6.562220 4.515097 2.593322 2.247236 3.692666 42 H 8.885880 4.508840 2.598926 5.990174 6.013271 43 H 7.365881 2.559652 4.513849 5.766150 5.371838 44 H 4.112566 2.312554 6.123377 3.364487 2.072793 45 H 3.470333 3.842728 6.736312 2.720304 2.045498 46 H 4.222267 4.647414 5.539234 2.601402 5.140878 47 H 3.518845 4.380667 6.627279 3.931908 5.938105 48 H 4.645736 3.477142 4.927391 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380608 0.000000 9 N 9.068412 11.139883 7.617360 0.000000 10 C 1.321541 1.358160 5.697722 9.826966 0.000000 11 C 2.203606 1.321642 5.615924 11.226378 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269802 4.340615 2.936963 9.934406 4.233513 14 C 4.597417 5.838522 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157242 10.328863 6.705205 16 C 4.703384 6.393436 1.304071 8.880262 5.960967 17 C 5.984667 7.994710 2.304952 7.760335 7.305162 18 C 5.194357 7.310560 1.376132 6.856445 6.497375 19 C 8.138206 10.270228 6.471681 1.163244 8.984149 20 C 5.559809 7.790014 2.454844 5.389723 6.779431 21 C 6.445872 8.704060 3.724361 4.831496 7.628917 22 C 7.158504 9.412138 4.867715 3.508888 8.229651 23 C 7.090995 9.290989 5.075289 2.592341 8.059498 24 C 6.293157 8.437405 4.238790 3.509740 7.255676 25 C 5.477159 7.648067 2.858159 4.832671 6.575346 26 C 3.964579 4.233876 4.395560 11.256471 4.548121 27 C 4.295324 4.257516 5.159176 11.407780 4.599854 28 C 5.361562 4.785052 6.514160 12.717350 5.413769 29 C 6.062363 5.263816 7.187358 13.814382 6.108309 30 C 5.833135 5.240328 6.663798 13.698328 6.068676 31 C 4.854138 4.745709 5.331746 12.485015 5.339367 32 H 2.100447 2.150474 6.321510 9.521527 1.081604 33 H 3.231117 2.150031 6.100525 12.171419 3.146382 34 H 3.231083 4.974769 1.877823 8.086144 4.341706 35 H 5.084067 6.088948 3.317827 10.925481 6.120038 36 H 6.847945 8.886474 3.348828 7.721686 8.157809 37 H 6.807878 9.029013 4.065802 5.637417 8.021742 38 H 7.978719 10.218758 5.828274 3.489238 9.021065 39 H 6.566778 8.585627 4.881136 3.491242 7.400368 40 H 5.096743 7.144594 2.510970 5.648939 6.162168 41 H 4.079310 4.321759 4.904913 10.593071 4.390198 42 H 7.000118 5.970288 8.263761 14.812606 6.916895 43 H 6.638022 5.933149 7.425974 14.616238 6.853797 44 H 3.261437 3.969498 4.054149 10.892014 4.124919 45 H 2.523506 4.200100 2.743278 9.134700 3.759601 46 H 5.587950 6.846487 2.960306 9.582361 6.570374 47 H 6.615420 7.835778 3.473627 10.542385 7.682450 48 H 6.030449 6.810521 4.158381 11.272825 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505849 1.501838 2.481118 17 C 7.160551 4.732099 4.781801 3.914735 4.692342 18 C 6.613920 4.330550 4.227247 3.662227 4.346128 19 C 10.268400 8.882166 8.852262 8.889931 9.229542 20 C 7.312348 5.297711 5.226335 4.916486 5.464770 21 C 8.287064 6.321759 6.462860 6.129968 6.764718 22 C 9.156626 7.397724 7.523689 7.324265 7.872982 23 C 9.157508 7.596262 7.556288 7.515288 7.904200 24 C 8.284988 6.770661 6.533838 6.570069 6.832343 25 C 7.320076 5.580451 5.285006 5.210185 5.524692 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688572 28 C 4.182574 4.690994 3.804189 4.784424 4.698680 29 C 4.496913 5.048153 4.346782 5.135738 5.139445 30 C 4.208230 4.366491 3.844374 4.425791 4.667766 31 C 3.559314 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550276 33 H 1.080671 2.848672 3.522509 4.802873 5.820034 34 H 4.350574 2.660071 1.921381 2.476194 3.053747 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079441 5.685579 5.840666 4.953336 5.698100 37 H 8.528202 6.466912 6.754100 6.299296 7.053282 38 H 9.988634 8.252613 8.483743 8.258395 8.858911 39 H 8.540198 7.240227 6.881402 7.045743 7.166030 40 H 6.785556 5.114582 4.578962 4.582309 4.737113 41 H 3.852732 3.801176 2.722401 3.875240 3.838501 42 H 5.321139 6.093245 5.431090 6.189598 6.110984 43 H 4.874658 5.049287 4.694473 5.099544 5.381285 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217556 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877231 11.756439 8.695975 29 C 6.577051 8.976824 8.524915 12.813361 9.496712 30 C 5.864424 8.200837 7.933888 12.644178 9.045524 31 C 4.513502 6.829043 6.574370 11.408200 7.713342 32 H 6.750062 7.912170 7.014553 8.774507 7.084400 33 H 5.677942 7.566259 7.154217 11.183172 8.003300 34 H 2.417685 4.136963 3.113550 7.022923 3.710319 35 H 2.120965 4.271891 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747042 2.727876 4.584583 2.163027 38 H 6.862695 5.078104 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673416 3.409659 40 H 3.766228 4.026578 2.681055 4.593855 2.152746 41 H 4.889912 7.112158 6.239022 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763862 8.638425 13.543821 9.826003 44 H 3.362190 5.082790 4.954846 9.800179 6.064188 45 H 2.556703 3.870131 3.483909 8.044567 4.413732 46 H 2.756316 4.798901 4.170232 8.520040 5.051936 47 H 2.703365 4.533286 4.421761 9.433928 5.597709 48 H 3.435156 5.727179 5.397663 10.191034 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402046 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969125 9.001196 8.951522 7.851818 6.651571 27 C 8.629575 9.523756 9.272714 8.061655 6.992807 28 C 10.015880 10.908190 10.631945 9.400235 8.358343 29 C 10.781463 11.774887 11.625482 10.447697 9.322475 30 C 10.267531 11.364181 11.378695 10.293610 9.075454 31 C 8.911663 10.034846 10.111946 9.078067 7.825090 32 H 7.842148 8.271938 7.995016 7.246020 6.760630 33 H 9.008445 9.964265 10.021278 9.128913 8.081795 34 H 5.033253 5.923273 5.770245 4.663025 3.473505 35 H 6.797714 8.063962 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412730 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177809 8.955687 8.572883 7.310723 6.345550 42 H 11.860107 12.841117 12.662305 11.464765 10.363034 43 H 11.002489 12.152006 12.249439 11.209530 9.957845 44 H 7.009830 8.164819 8.485271 7.726522 6.497999 45 H 5.332667 6.430651 6.739301 6.041348 4.860199 46 H 6.416356 7.395328 7.257582 6.091040 4.863680 47 H 6.811943 7.961175 8.093211 7.110820 5.799057 48 H 7.819025 8.911514 8.890393 7.765932 6.489638 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422688 6.202815 6.990152 7.062975 33 H 3.023754 3.494103 3.862148 3.852098 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272814 9.075213 10.448446 11.099826 10.460957 38 H 9.976793 10.542744 11.928104 12.766004 12.310988 39 H 8.078130 8.101687 9.384566 10.524638 10.513312 40 H 5.842197 6.070957 7.414480 8.425340 8.267211 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903728 4.955803 4.027121 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685966 4.787277 5.492700 5.259216 47 H 4.009713 4.749345 5.680523 6.003730 5.435137 48 H 2.665282 3.207412 3.967534 4.284918 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375212 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969356 4.922948 0.000000 35 H 2.821326 7.100269 4.720831 3.481762 0.000000 36 H 7.828064 8.716039 8.491586 5.176622 5.218849 37 H 9.081380 8.303348 9.184860 5.562232 6.814861 38 H 10.966954 9.020299 10.801445 6.945576 8.936776 39 H 9.376432 7.299153 9.407933 4.962588 8.061072 40 H 7.075015 6.415140 7.504607 2.705072 5.604128 41 H 3.371173 5.063759 4.074932 3.175280 4.530898 42 H 3.392059 7.749067 4.614315 6.934011 6.070670 43 H 2.137670 7.868337 3.948383 6.553170 4.571866 44 H 2.794453 5.162732 2.689580 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053846 46 H 4.260979 7.304634 6.152231 2.619818 3.063715 47 H 4.434543 8.526435 6.747287 3.867971 2.518158 48 H 3.081187 7.766449 5.620255 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324951 0.000000 38 H 4.727221 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734808 9.995701 7.248870 5.381756 42 H 11.086741 12.184359 13.836682 11.499566 9.446321 43 H 9.712739 11.112605 13.068036 11.481104 9.189817 44 H 5.968986 7.012507 8.966033 8.252800 6.073934 45 H 4.769152 5.426122 7.242938 6.626435 4.572968 46 H 5.815109 6.862374 8.426553 6.310628 3.969440 47 H 5.433245 7.012692 8.901427 7.516265 5.117754 48 H 6.732371 8.112311 9.908608 8.019868 5.635955 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952276 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524194 6.456854 6.094371 4.759446 4.398747 47 H 4.917299 6.927239 6.016208 4.914887 4.843465 48 H 3.562547 5.190043 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596040397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052066061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2143 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3096 1478. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000287 -0.000003074 -0.000001946 2 9 -0.000000495 -0.000001505 -0.000000878 3 9 0.000002205 0.000002851 0.000001376 4 8 0.000000664 0.000000804 0.000000427 5 7 -0.000002026 0.000000766 0.000000993 6 7 -0.000002305 0.000001396 0.000001411 7 7 -0.000002866 0.000002260 0.000002066 8 7 0.000000429 -0.000000955 -0.000000696 9 7 0.000000088 0.000001713 0.000001173 10 6 -0.000002746 0.000002302 0.000002173 11 6 -0.000002448 0.000001123 0.000001214 12 6 -0.000001378 -0.000000227 0.000000107 13 6 0.000000072 -0.000000160 -0.000000094 14 6 0.000000825 -0.000001194 -0.000001046 15 6 0.000002310 -0.000001117 -0.000001266 16 6 0.000000375 -0.000001705 -0.000001130 17 6 -0.000000319 -0.000002697 -0.000001649 18 6 -0.000000013 -0.000001494 -0.000000951 19 6 -0.000000119 0.000001308 0.000000649 20 6 -0.000000035 -0.000000773 -0.000000609 21 6 -0.000000733 -0.000001283 -0.000000595 22 6 -0.000000748 -0.000000605 -0.000000217 23 6 0.000000104 0.000000473 0.000000344 24 6 0.000000755 0.000000979 0.000000549 25 6 0.000000748 0.000000336 0.000000052 26 6 0.000000589 0.000000258 0.000000029 27 6 0.000001185 0.000001386 0.000000681 28 6 0.000001543 0.000001792 0.000000757 29 6 0.000001199 0.000001053 0.000000439 30 6 0.000000481 -0.000000049 -0.000000108 31 6 0.000000236 -0.000000426 -0.000000379 32 1 -0.000003029 0.000003057 0.000002692 33 1 -0.000002261 0.000000800 0.000001038 34 1 0.000000563 0.000000488 0.000000116 35 1 0.000000393 -0.000001969 -0.000001357 36 1 -0.000000782 -0.000003297 -0.000001996 37 1 -0.000001385 -0.000002116 -0.000001050 38 1 -0.000001338 -0.000000945 -0.000000330 39 1 0.000001342 0.000001862 0.000000895 40 1 0.000001337 0.000000661 0.000000145 41 1 0.000001511 0.000001974 0.000000955 42 1 0.000001460 0.000001388 0.000000574 43 1 0.000000218 -0.000000642 -0.000000462 44 1 -0.000001840 -0.000001033 -0.000000196 45 1 -0.000001728 -0.000000680 -0.000000071 46 1 0.000002784 -0.000000364 -0.000000847 47 1 0.000002798 -0.000001865 -0.000001837 48 1 0.000002668 -0.000000853 -0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001388 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 0.000000031 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= 1.46D-11 DEPred=-8.09D-12 R=-1.80D+00 Trust test=-1.80D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.04711263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08941 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 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0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-7.359672D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981727 6.703365 2 9 0 -2.019126 10.795482 2.824707 3 9 0 2.458108 9.483321 0.049523 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084609 11.154929 5.098721 6 7 0 2.103596 10.869121 5.935404 7 7 0 2.711650 12.476440 4.463107 8 7 0 -0.528919 7.361616 6.475423 9 7 0 3.815434 4.270359 11.915543 10 6 0 3.051749 11.688494 5.515757 11 6 0 1.465381 12.105472 4.226604 12 6 0 -0.144991 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320203 4.370315 15 6 0 -1.375313 7.097885 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295844 8.059984 18 6 0 -0.887850 7.036260 7.763465 19 6 0 3.017120 4.742022 11.213144 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089558 6.420082 10.051925 22 6 0 0.857726 5.856845 10.892158 23 6 0 2.035655 5.320762 10.350528 24 6 0 2.253395 5.355777 8.965937 25 6 0 1.296614 5.918287 8.134725 26 6 0 0.059697 9.645614 2.766267 27 6 0 1.200297 9.326767 2.029629 28 6 0 1.345772 9.805286 0.735363 29 6 0 0.387843 10.604195 0.126931 30 6 0 -0.755478 10.928777 0.851345 31 6 0 -0.898597 10.448954 2.144232 32 1 0 4.022041 11.722462 5.992463 33 1 0 0.810995 12.491641 3.458162 34 1 0 0.855568 7.946883 5.349865 35 1 0 -2.243422 8.954074 4.123288 36 1 0 -2.739601 7.103067 8.977560 37 1 0 -0.985856 6.854416 10.483509 38 1 0 0.697911 5.836680 11.965257 39 1 0 3.166194 4.940362 8.551266 40 1 0 1.456547 5.940824 7.062121 41 1 0 1.970597 8.710537 2.476549 42 1 0 0.536251 10.961488 -0.886375 43 1 0 -1.537083 11.549959 0.426746 44 1 0 -0.973298 11.057949 4.870498 45 1 0 -0.280341 10.077085 6.175392 46 1 0 -0.495812 6.482835 3.648752 47 1 0 -2.271329 6.491208 3.599232 48 1 0 -1.345530 7.410962 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412414 3.864390 5.493193 2.824618 0.000000 6 N 5.910257 5.165142 6.057204 3.048400 1.349096 7 N 7.602417 5.281119 5.338798 4.407883 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619929 13.031490 8.923526 10.065972 10 C 7.191938 5.809733 5.924096 3.986392 2.080445 11 C 6.560654 3.977835 5.030823 3.744483 1.345030 12 C 4.052735 3.006708 5.793420 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744722 3.804173 5.649429 2.945058 5.024436 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299910 9.521807 4.943128 5.870295 18 C 2.541923 6.308951 8.757194 4.029347 5.287239 19 C 8.184716 11.505391 12.141616 7.890484 9.068966 20 C 3.980243 7.582668 9.428238 4.687317 5.980282 21 C 4.700862 8.666028 10.766711 6.000072 6.952099 22 C 6.075454 9.886869 11.544492 6.878656 7.853986 23 C 6.760071 10.151443 11.118277 6.680708 7.907179 24 C 6.290421 9.249840 9.827562 5.533092 7.067644 25 C 4.973108 7.935833 8.912296 4.403709 6.056789 26 C 5.254105 2.376366 3.627589 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574197 28 C 7.602110 4.082693 1.345856 4.032708 4.574782 29 C 7.847050 3.620508 2.355493 4.945423 5.050493 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984313 6.884015 6.540503 4.705182 3.122399 33 H 6.735185 3.359733 4.835472 4.234689 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226003 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211838 10.601492 6.004570 6.788782 37 H 4.427232 8.675073 11.297791 6.503518 7.195636 38 H 6.777358 10.748100 12.584951 7.897619 8.693827 39 H 7.115856 9.693475 9.665376 5.728340 7.407693 40 H 4.910989 7.321454 7.920161 3.569718 5.583921 41 H 6.562219 4.515097 2.593322 2.247236 3.692670 42 H 8.885880 4.508840 2.598926 5.990174 6.013276 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112572 2.312554 6.123381 3.364487 2.072794 45 H 3.470340 3.842728 6.736314 2.720303 2.045497 46 H 4.222265 4.647414 5.539224 2.601402 5.140876 47 H 3.518838 4.380670 6.627273 3.931908 5.938105 48 H 4.645732 3.477142 4.927385 3.335228 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380606 0.000000 9 N 9.068413 11.139880 7.617361 0.000000 10 C 1.321541 1.358160 5.697721 9.826963 0.000000 11 C 2.203607 1.321642 5.615922 11.226377 2.086229 12 C 2.429331 3.594722 3.342535 9.958030 3.465684 13 C 3.269804 4.340612 2.936964 9.934408 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831417 3.157243 10.328865 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960967 17 C 5.984672 7.994716 2.304952 7.760336 7.305167 18 C 5.194360 7.310563 1.376132 6.856446 6.497378 19 C 8.138206 10.270226 6.471682 1.163244 8.984146 20 C 5.559812 7.790016 2.454844 5.389724 6.779433 21 C 6.445899 8.704087 3.724364 4.831495 7.628945 22 C 7.158527 9.412161 4.867717 3.508887 8.229676 23 C 7.090996 9.290987 5.075290 2.592341 8.059496 24 C 6.293134 8.437377 4.238788 3.509740 7.255648 25 C 5.477133 7.648038 2.858156 4.832671 6.575316 26 C 3.964584 4.233875 4.395561 11.256473 4.548124 27 C 4.295333 4.257516 5.159175 11.407782 4.599861 28 C 5.361573 4.785056 6.514159 12.717353 5.413778 29 C 6.062372 5.263820 7.187358 13.814385 6.108318 30 C 5.833141 5.240331 6.663799 13.698330 6.068682 31 C 4.854142 4.745710 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321508 9.521524 1.081604 33 H 3.231117 2.150031 6.100523 12.171418 3.146382 34 H 3.231084 4.974763 1.877824 8.086147 4.341703 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847951 8.886482 3.348829 7.721688 8.157816 37 H 6.807923 9.029061 4.065808 5.637416 8.021790 38 H 7.978755 10.218798 5.828278 3.489238 9.021105 39 H 6.566736 8.585577 4.881133 3.491243 7.400318 40 H 5.096693 7.144539 2.510965 5.648938 6.162112 41 H 4.079320 4.321759 4.904912 10.593074 4.390206 42 H 7.000127 5.970293 8.263761 14.812609 6.916905 43 H 6.638027 5.933153 7.425975 14.616240 6.853803 44 H 3.261435 3.969500 4.054150 10.892015 4.124919 45 H 2.523504 4.200100 2.743279 9.134701 3.759599 46 H 5.587952 6.846480 2.960308 9.582365 6.570372 47 H 6.615421 7.835775 3.473626 10.542385 7.682449 48 H 6.030454 6.810519 4.158382 11.272829 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160558 4.732106 4.781804 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268399 8.882168 8.852264 8.889933 9.229544 20 C 7.312350 5.297715 5.226337 4.916487 5.464770 21 C 8.287090 6.321780 6.462873 6.129972 6.764716 22 C 9.156648 7.397741 7.523700 7.324269 7.872980 23 C 9.157508 7.596264 7.556290 7.515289 7.904202 24 C 8.284964 6.770648 6.533830 6.570067 6.832349 25 C 7.320051 5.580436 5.284997 5.210183 5.524697 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558089 2.529177 3.631827 3.688567 28 C 4.182573 4.690997 3.804189 4.784422 4.698675 29 C 4.496914 5.048155 4.346782 5.135736 5.139440 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559313 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820027 34 H 4.350568 2.660071 1.921381 2.476193 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079450 5.685585 5.840669 4.953335 5.698097 37 H 8.528247 6.466947 6.754121 6.299303 7.053278 38 H 9.988669 8.252640 8.483759 8.258400 8.858908 39 H 8.540156 7.240203 6.881387 7.045739 7.166038 40 H 6.785508 5.114550 4.578941 4.582304 4.737123 41 H 3.852728 3.801178 2.722401 3.875237 3.838496 42 H 5.321140 6.093248 5.431090 6.189596 6.110978 43 H 4.874659 5.049288 4.694473 5.099544 5.381283 44 H 2.731128 1.090579 2.193337 2.813758 4.227907 45 H 3.310540 1.091154 2.181831 2.751614 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410330 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760358 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574372 11.408202 7.713344 32 H 6.750062 7.912174 7.014554 8.774504 7.084401 33 H 5.677943 7.566268 7.154221 11.183171 8.003303 34 H 2.417685 4.136965 3.113552 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824539 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882360 4.631274 2.673416 3.409659 40 H 3.766226 4.026583 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763864 8.638427 13.543823 9.826005 44 H 3.362192 5.082796 4.954850 9.800180 6.064191 45 H 2.556704 3.870139 3.483914 8.044568 4.413736 46 H 2.756317 4.798900 4.170232 8.520043 5.051937 47 H 2.703363 4.533279 4.421757 9.433928 5.597706 48 H 3.435156 5.727177 5.397663 10.191038 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969137 9.001207 8.951524 7.851810 6.651562 27 C 8.629587 9.523767 9.272716 8.061647 6.992797 28 C 10.015892 10.908201 10.631947 9.400226 8.358333 29 C 10.781475 11.774899 11.625485 10.447689 9.322465 30 C 10.267543 11.364192 11.378697 10.293603 9.075446 31 C 8.911675 10.034857 10.111948 9.078060 7.825082 32 H 7.842176 8.271963 7.995013 7.245988 6.760598 33 H 9.008470 9.964286 10.021278 9.128892 8.081772 34 H 5.033265 5.923283 5.770248 4.663017 3.473495 35 H 6.797718 8.063966 8.383912 7.524650 6.151380 36 H 2.939976 4.261399 5.278705 5.289912 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177820 8.955698 8.572885 7.310714 6.345539 42 H 11.860119 12.841129 12.662307 11.464757 10.363025 43 H 11.002501 12.152017 12.249441 11.209523 9.957837 44 H 7.009850 8.164835 8.485273 7.726509 6.497985 45 H 5.332689 6.430669 6.739303 6.041333 4.860182 46 H 6.416354 7.395327 7.257585 6.091047 4.863688 47 H 6.811933 7.961167 8.093211 7.110827 5.799065 48 H 7.819024 8.911514 8.890396 7.765937 6.489643 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515597 5.422698 6.202828 6.990163 7.062983 33 H 3.023746 3.494094 3.862139 3.852092 3.419339 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271917 8.291043 9.587808 10.018604 9.198270 37 H 8.272835 9.075234 10.448467 11.099846 10.460978 38 H 9.976809 10.542761 11.928121 12.766021 12.311005 39 H 8.078115 8.101670 9.384549 10.524622 10.513297 40 H 5.842176 6.070935 7.414459 8.425320 8.267193 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027124 45 H 3.453105 4.465716 5.684367 6.108044 5.412635 46 H 3.330246 3.685959 4.787269 5.492693 5.259212 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967529 4.284913 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375216 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969354 4.922941 0.000000 35 H 2.821326 7.100269 4.720830 3.481761 0.000000 36 H 7.828066 8.716044 8.491597 5.176625 5.218848 37 H 9.081401 8.303397 9.184904 5.562250 6.814869 38 H 10.966970 9.020341 10.801479 6.945591 8.936781 39 H 9.376417 7.299098 9.407895 4.962573 8.061068 40 H 7.074997 6.415082 7.504563 2.705046 5.604122 41 H 3.371173 5.063770 4.074922 3.175279 4.530896 42 H 3.392059 7.749079 4.614310 6.934010 6.070669 43 H 2.137670 7.868343 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689585 3.640505 2.568623 45 H 4.095214 4.609905 3.795318 2.551381 3.053845 46 H 4.260976 7.304634 6.152221 2.619819 3.063714 47 H 4.434543 8.526435 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620248 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324937 0.000000 38 H 4.727215 2.463014 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756824 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734827 9.995717 7.248852 5.381731 42 H 11.086742 12.184380 13.836699 11.499550 9.446302 43 H 9.712740 11.112626 13.068053 11.481090 9.189800 44 H 5.968993 7.012541 8.966058 8.252777 6.073906 45 H 4.769160 5.426160 7.242965 6.626409 4.572934 46 H 5.815108 6.862370 8.426550 6.310638 3.969455 47 H 5.433237 7.012677 8.901414 7.516277 5.117772 48 H 6.732368 8.112309 9.908607 8.019875 5.635963 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506313 0.000000 45 H 4.540442 7.163627 6.065946 1.773424 0.000000 46 H 3.524186 6.456847 6.094367 4.759446 4.398747 47 H 4.917294 6.927235 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594050298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050076055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000120 -0.000003128 -0.000001987 2 9 -0.000000460 -0.000001526 -0.000000879 3 9 0.000002184 0.000002868 0.000001376 4 8 0.000000656 0.000000793 0.000000320 5 7 -0.000002185 0.000000710 0.000000785 6 7 -0.000002147 0.000001408 0.000001586 7 7 -0.000002902 0.000002128 0.000002138 8 7 0.000000469 -0.000000910 -0.000000770 9 7 0.000000038 0.000001765 0.000001126 10 6 -0.000002741 0.000002405 0.000002004 11 6 -0.000002188 0.000001368 0.000001378 12 6 -0.000001533 -0.000000519 0.000000061 13 6 0.000000207 -0.000000095 -0.000000112 14 6 0.000000747 -0.000001346 -0.000000928 15 6 0.000002382 -0.000001051 -0.000001192 16 6 0.000000278 -0.000001574 -0.000001238 17 6 -0.000000476 -0.000002645 -0.000001683 18 6 -0.000000061 -0.000001509 -0.000000869 19 6 0.000000021 0.000001189 0.000000760 20 6 0.000000010 -0.000000825 -0.000000453 21 6 -0.000000759 -0.000001225 -0.000000639 22 6 -0.000000669 -0.000000612 -0.000000248 23 6 -0.000000042 0.000000556 0.000000366 24 6 0.000000763 0.000000960 0.000000481 25 6 0.000000774 0.000000272 0.000000045 26 6 0.000000513 0.000000291 0.000000102 27 6 0.000001302 0.000001407 0.000000567 28 6 0.000001526 0.000001767 0.000000852 29 6 0.000001209 0.000001066 0.000000427 30 6 0.000000559 -0.000000055 -0.000000211 31 6 0.000000123 -0.000000393 -0.000000267 32 1 -0.000003077 0.000003058 0.000002659 33 1 -0.000002312 0.000000772 0.000001035 34 1 0.000000548 0.000000444 0.000000250 35 1 0.000000369 -0.000001945 -0.000001360 36 1 -0.000000709 -0.000003326 -0.000001989 37 1 -0.000001376 -0.000002071 -0.000001066 38 1 -0.000001327 -0.000000918 -0.000000322 39 1 0.000001333 0.000001827 0.000000895 40 1 0.000001307 0.000000653 0.000000099 41 1 0.000001502 0.000001976 0.000000951 42 1 0.000001447 0.000001388 0.000000593 43 1 0.000000212 -0.000000644 -0.000000467 44 1 -0.000001856 -0.000000978 -0.000000293 45 1 -0.000001733 -0.000000659 -0.000000003 46 1 0.000002751 -0.000000370 -0.000000863 47 1 0.000002778 -0.000001891 -0.000001854 48 1 0.000002667 -0.000000856 -0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000001387 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 0.000000035 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= -2.82D-11 DEPred=-7.36D-12 R= 3.83D+00 Trust test= 3.83D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.09327940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882625D-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 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 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 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.798780D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981727 6.703364 2 9 0 -2.019128 10.795475 2.824704 3 9 0 2.458118 9.483335 0.049531 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084603 11.154930 5.098722 6 7 0 2.103594 10.869120 5.935401 7 7 0 2.711637 12.476452 4.463111 8 7 0 -0.528919 7.361612 6.475420 9 7 0 3.815433 4.270355 11.915540 10 6 0 3.051742 11.688500 5.515756 11 6 0 1.465368 12.105480 4.226610 12 6 0 -0.144994 10.402893 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387787 8.320198 4.370312 15 6 0 -1.375308 7.097880 3.445199 16 6 0 -1.519083 7.872599 5.797875 17 6 0 -2.201533 7.295846 8.059984 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017119 4.742019 11.213141 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089544 6.420110 10.051926 22 6 0 0.857740 5.856872 10.892159 23 6 0 2.035654 5.320759 10.350526 24 6 0 2.253380 5.355745 8.965932 25 6 0 1.296600 5.918257 8.134720 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200302 9.326772 2.029632 28 6 0 1.345779 9.805295 0.735368 29 6 0 0.387849 10.604201 0.126935 30 6 0 -0.755475 10.928777 0.851346 31 6 0 -0.898596 10.448952 2.144232 32 1 0 4.022036 11.722469 5.992458 33 1 0 0.810979 12.491651 3.458173 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243421 8.954067 4.123284 36 1 0 -2.739598 7.103071 8.977561 37 1 0 -0.985829 6.854469 10.483511 38 1 0 0.697937 5.836729 11.965260 39 1 0 3.166168 4.940308 8.551259 40 1 0 1.456521 5.940773 7.062114 41 1 0 1.970603 8.710544 2.476553 42 1 0 0.536259 10.961497 -0.886370 43 1 0 -1.537080 11.549958 0.426746 44 1 0 -0.973303 11.057943 4.870497 45 1 0 -0.280345 10.077081 6.175393 46 1 0 -0.495808 6.482830 3.648752 47 1 0 -2.271325 6.491202 3.599226 48 1 0 -1.345522 7.410957 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241398 4.795003 0.000000 5 N 5.412408 3.864389 5.493187 2.824620 0.000000 6 N 5.910254 5.165141 6.057190 3.048399 1.349096 7 N 7.602410 5.281116 5.338793 4.407890 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346034 9 N 9.345298 12.619928 13.031487 8.923523 10.065973 10 C 7.191934 5.809731 5.924083 3.986395 2.080445 11 C 6.560647 3.977834 5.030823 3.744491 1.345030 12 C 4.052728 3.006708 5.793417 2.422943 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744726 3.804172 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299906 9.521807 4.943125 5.870289 18 C 2.541923 6.308948 8.757194 4.029344 5.287236 19 C 8.184715 11.505389 12.141613 7.890481 9.068968 20 C 3.980243 7.582666 9.428238 4.687315 5.980280 21 C 4.700863 8.666016 10.766701 6.000060 6.952077 22 C 6.075455 9.886860 11.544481 6.878645 7.853967 23 C 6.760070 10.151441 11.118275 6.680705 7.907180 24 C 6.290420 9.249846 9.827570 5.533100 7.067665 25 C 4.973106 7.935841 8.912306 4.403719 6.056812 26 C 5.254104 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574776 29 C 7.847050 3.620509 2.355493 4.945424 5.050488 30 C 6.924629 2.347068 3.613778 4.796094 4.634354 31 C 5.592078 1.355991 4.072803 3.683832 3.627739 32 H 7.984310 6.884013 6.540485 4.705183 3.122399 33 H 6.735176 3.359732 4.835480 4.234700 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226006 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211835 10.601492 6.004567 6.788775 37 H 4.427233 8.675054 11.297772 6.503498 7.195597 38 H 6.777360 10.748086 12.584935 7.897604 8.693798 39 H 7.115853 9.693487 9.665393 5.728356 7.407729 40 H 4.910985 7.321469 7.920181 3.569743 5.583965 41 H 6.562220 4.515097 2.593322 2.247236 3.692667 42 H 8.885880 4.508840 2.598926 5.990174 6.013270 43 H 7.365881 2.559652 4.513849 5.766150 5.371836 44 H 4.112564 2.312554 6.123378 3.364487 2.072793 45 H 3.470333 3.842729 6.736312 2.720304 2.045498 46 H 4.222267 4.647415 5.539233 2.601402 5.140878 47 H 3.518845 4.380668 6.627279 3.931908 5.938105 48 H 4.645736 3.477142 4.927391 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418638 6.380609 0.000000 9 N 9.068416 11.139887 7.617360 0.000000 10 C 1.321541 1.358160 5.697724 9.826971 0.000000 11 C 2.203607 1.321642 5.615925 11.226381 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597418 5.838521 2.467392 10.020239 5.689194 15 C 5.703168 6.831420 3.157241 10.328861 6.705206 16 C 4.703386 6.393437 1.304071 8.880262 5.960968 17 C 5.984669 7.994711 2.304952 7.760335 7.305163 18 C 5.194359 7.310562 1.376132 6.856445 6.497378 19 C 8.138209 10.270233 6.471681 1.163244 8.984153 20 C 5.559812 7.790017 2.454844 5.389723 6.779435 21 C 6.445877 8.704064 3.724362 4.831495 7.628922 22 C 7.158508 9.412143 4.867715 3.508887 8.229657 23 C 7.090999 9.290993 5.075289 2.592341 8.059502 24 C 6.293160 8.437408 4.238790 3.509739 7.255679 25 C 5.477161 7.648068 2.858158 4.832670 6.575348 26 C 3.964578 4.233875 4.395560 11.256471 4.548120 27 C 4.295323 4.257515 5.159176 11.407780 4.599853 28 C 5.361562 4.785051 6.514160 12.717350 5.413767 29 C 6.062362 5.263813 7.187358 13.814382 6.108307 30 C 5.833134 5.240325 6.663799 13.698328 6.068674 31 C 4.854137 4.745707 5.331747 12.485015 5.339366 32 H 2.100447 2.150474 6.321513 9.521533 1.081604 33 H 3.231117 2.150031 6.100525 12.171422 3.146382 34 H 3.231084 4.974770 1.877823 8.086144 4.341707 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847947 8.886475 3.348828 7.721686 8.157811 37 H 6.807883 9.029018 4.065803 5.637417 8.021748 38 H 7.978724 10.218764 5.828275 3.489238 9.021072 39 H 6.566780 8.585628 4.881136 3.491242 7.400370 40 H 5.096743 7.144594 2.510969 5.648938 6.162169 41 H 4.079309 4.321760 4.904913 10.593071 4.390198 42 H 7.000116 5.970285 8.263761 14.812606 6.916893 43 H 6.638021 5.933147 7.425974 14.616238 6.853795 44 H 3.261437 3.969498 4.054149 10.892015 4.124919 45 H 2.523507 4.200100 2.743279 9.134701 3.759601 46 H 5.587951 6.846487 2.960305 9.582360 6.570374 47 H 6.615421 7.835778 3.473627 10.542384 7.682450 48 H 6.030450 6.810520 4.158380 11.272824 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505848 1.501838 2.481118 17 C 7.160551 4.732099 4.781801 3.914735 4.692342 18 C 6.613921 4.330550 4.227247 3.662228 4.346127 19 C 10.268403 8.882167 8.852262 8.889931 9.229541 20 C 7.312350 5.297712 5.226335 4.916486 5.464769 21 C 8.287067 6.321761 6.462861 6.129968 6.764718 22 C 9.156629 7.397725 7.523690 7.324265 7.872981 23 C 9.157511 7.596262 7.556288 7.515287 7.904200 24 C 8.284989 6.770661 6.533838 6.570069 6.832343 25 C 7.320077 5.580451 5.285006 5.210184 5.524691 26 C 3.187389 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688571 28 C 4.182573 4.690994 3.804189 4.784424 4.698680 29 C 4.496912 5.048153 4.346782 5.135738 5.139444 30 C 4.208228 4.366491 3.844374 4.425791 4.667766 31 C 3.559313 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522509 4.802873 5.820033 34 H 4.350576 2.660071 1.921381 2.476194 3.053746 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079441 5.685578 5.840666 4.953336 5.698100 37 H 8.528206 6.466914 6.754101 6.299296 7.053282 38 H 9.988638 8.252616 8.483744 8.258396 8.858910 39 H 8.540199 7.240227 6.881401 7.045742 7.166029 40 H 6.785556 5.114581 4.578961 4.582309 4.737112 41 H 3.852733 3.801176 2.722401 3.875239 3.838500 42 H 5.321138 6.093245 5.431090 6.189598 6.110983 43 H 4.874656 5.049287 4.694473 5.099544 5.381285 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403091 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217556 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516498 7.877231 11.756439 8.695975 29 C 6.577051 8.976824 8.524915 12.813361 9.496712 30 C 5.864424 8.200837 7.933888 12.644178 9.045524 31 C 4.513502 6.829043 6.574370 11.408200 7.713342 32 H 6.750063 7.912172 7.014556 8.774513 7.084404 33 H 5.677942 7.566259 7.154218 11.183174 8.003302 34 H 2.417685 4.136963 3.113550 7.022923 3.710319 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747042 2.727876 4.584582 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631273 2.673415 3.409659 40 H 3.766228 4.026578 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239022 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763862 8.638425 13.543821 9.826003 44 H 3.362189 5.082789 4.954845 9.800179 6.064188 45 H 2.556703 3.870131 3.483909 8.044567 4.413733 46 H 2.756316 4.798901 4.170231 8.520038 5.051935 47 H 2.703365 4.533286 4.421760 9.433927 5.597708 48 H 3.435156 5.727179 5.397663 10.191033 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969126 9.001197 8.951522 7.851818 6.651570 27 C 8.629576 9.523757 9.272714 8.061655 6.992806 28 C 10.015881 10.908191 10.631945 9.400234 8.358342 29 C 10.781464 11.774888 11.625483 10.447696 9.322474 30 C 10.267532 11.364182 11.378695 10.293610 9.075454 31 C 8.911664 10.034847 10.111946 9.078067 7.825090 32 H 7.842154 8.271945 7.995021 7.246024 6.760633 33 H 9.008448 9.964268 10.021280 9.128914 8.081796 34 H 5.033254 5.923273 5.770245 4.663024 3.473505 35 H 6.797715 8.063963 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177809 8.955687 8.572883 7.310723 6.345549 42 H 11.860108 12.841118 12.662305 11.464764 10.363033 43 H 11.002490 12.152007 12.249439 11.209530 9.957844 44 H 7.009831 8.164820 8.485271 7.726521 6.497998 45 H 5.332668 6.430652 6.739302 6.041348 4.860199 46 H 6.416355 7.395327 7.257581 6.091039 4.863679 47 H 6.811942 7.961174 8.093210 7.110819 5.799057 48 H 7.819024 8.911513 8.890392 7.765931 6.489637 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515591 5.422687 6.202814 6.990150 7.062973 33 H 3.023753 3.494103 3.862147 3.852096 3.419341 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271915 8.291042 9.587808 10.018604 9.198269 37 H 8.272815 9.075215 10.448448 11.099827 10.460959 38 H 9.976794 10.542745 11.928105 12.766005 12.310989 39 H 8.078129 8.101686 9.384565 10.524637 10.513311 40 H 5.842196 6.070956 7.414479 8.425339 8.267210 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685966 4.787277 5.492700 5.259216 47 H 4.009713 4.749345 5.680522 6.003730 5.435137 48 H 2.665282 3.207412 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375210 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969357 4.922949 0.000000 35 H 2.821326 7.100269 4.720829 3.481762 0.000000 36 H 7.828064 8.716041 8.491586 5.176622 5.218849 37 H 9.081382 8.303354 9.184864 5.562233 6.814862 38 H 10.966955 9.020306 10.801449 6.945577 8.936776 39 H 9.376431 7.299156 9.407934 4.962587 8.061072 40 H 7.075014 6.415141 7.504606 2.705070 5.604127 41 H 3.371173 5.063759 4.074933 3.175280 4.530898 42 H 3.392059 7.749064 4.614314 6.934011 6.070670 43 H 2.137670 7.868334 3.948381 6.553170 4.571866 44 H 2.794453 5.162732 2.689580 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551382 3.053847 46 H 4.260979 7.304635 6.152230 2.619818 3.063715 47 H 4.434543 8.526435 6.747286 3.867971 2.518158 48 H 3.081187 7.766449 5.620254 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324950 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734809 9.995702 7.248869 5.381754 42 H 11.086741 12.184360 13.836683 11.499565 9.446320 43 H 9.712739 11.112606 13.068037 11.481103 9.189816 44 H 5.968985 7.012509 8.966035 8.252799 6.073933 45 H 4.769152 5.426124 7.242940 6.626434 4.572966 46 H 5.815109 6.862373 8.426552 6.310627 3.969440 47 H 5.433245 7.012692 8.901425 7.516264 5.117754 48 H 6.732371 8.112311 9.908608 8.019867 5.635954 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524194 6.456854 6.094371 4.759445 4.398747 47 H 4.917299 6.927239 6.016208 4.914886 4.843466 48 H 3.562546 5.190043 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595809283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051834934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1852. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2211 1091. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2698 2631. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000314 -0.000003073 -0.000001934 2 9 -0.000000492 -0.000001507 -0.000000882 3 9 0.000002216 0.000002849 0.000001368 4 8 0.000000651 0.000000803 0.000000428 5 7 -0.000002016 0.000000724 0.000001034 6 7 -0.000002349 0.000001427 0.000001348 7 7 -0.000002794 0.000002289 0.000002071 8 7 0.000000439 -0.000000959 -0.000000686 9 7 0.000000057 0.000001733 0.000001145 10 6 -0.000002756 0.000002285 0.000002190 11 6 -0.000002496 0.000001086 0.000001242 12 6 -0.000001355 -0.000000212 0.000000112 13 6 0.000000090 -0.000000140 -0.000000103 14 6 0.000000827 -0.000001194 -0.000001065 15 6 0.000002316 -0.000001114 -0.000001265 16 6 0.000000410 -0.000001731 -0.000001079 17 6 -0.000000347 -0.000002692 -0.000001648 18 6 -0.000000000 -0.000001475 -0.000001025 19 6 -0.000000032 0.000001255 0.000000727 20 6 -0.000000028 -0.000000780 -0.000000595 21 6 -0.000000772 -0.000001264 -0.000000600 22 6 -0.000000777 -0.000000590 -0.000000206 23 6 0.000000111 0.000000469 0.000000344 24 6 0.000000753 0.000000984 0.000000506 25 6 0.000000747 0.000000340 0.000000016 26 6 0.000000565 0.000000268 0.000000021 27 6 0.000001166 0.000001389 0.000000702 28 6 0.000001552 0.000001786 0.000000760 29 6 0.000001177 0.000001065 0.000000439 30 6 0.000000475 -0.000000055 -0.000000089 31 6 0.000000270 -0.000000443 -0.000000384 32 1 -0.000003019 0.000003061 0.000002693 33 1 -0.000002277 0.000000811 0.000001016 34 1 0.000000561 0.000000490 0.000000115 35 1 0.000000390 -0.000001968 -0.000001359 36 1 -0.000000780 -0.000003298 -0.000001992 37 1 -0.000001379 -0.000002117 -0.000001056 38 1 -0.000001341 -0.000000944 -0.000000310 39 1 0.000001351 0.000001857 0.000000891 40 1 0.000001329 0.000000662 0.000000160 41 1 0.000001513 0.000001973 0.000000955 42 1 0.000001462 0.000001389 0.000000568 43 1 0.000000221 -0.000000643 -0.000000463 44 1 -0.000001836 -0.000001036 -0.000000196 45 1 -0.000001727 -0.000000674 -0.000000086 46 1 0.000002779 -0.000000362 -0.000000847 47 1 0.000002793 -0.000001870 -0.000001838 48 1 0.000002667 -0.000000855 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001388 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 0.000000031 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= 4.09D-11 DEPred=-6.80D-12 R=-6.02D+00 Trust test=-6.02D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.91757708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-6.757147D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981727 6.703365 2 9 0 -2.019126 10.795482 2.824707 3 9 0 2.458108 9.483321 0.049523 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084609 11.154930 5.098721 6 7 0 2.103596 10.869121 5.935405 7 7 0 2.711650 12.476440 4.463107 8 7 0 -0.528919 7.361616 6.475423 9 7 0 3.815434 4.270359 11.915543 10 6 0 3.051749 11.688494 5.515758 11 6 0 1.465381 12.105472 4.226604 12 6 0 -0.144991 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320203 4.370315 15 6 0 -1.375313 7.097885 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295844 8.059984 18 6 0 -0.887851 7.036261 7.763465 19 6 0 3.017120 4.742022 11.213143 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089558 6.420082 10.051925 22 6 0 0.857726 5.856845 10.892158 23 6 0 2.035655 5.320762 10.350528 24 6 0 2.253395 5.355777 8.965937 25 6 0 1.296614 5.918287 8.134725 26 6 0 0.059697 9.645614 2.766267 27 6 0 1.200297 9.326767 2.029629 28 6 0 1.345772 9.805286 0.735363 29 6 0 0.387843 10.604195 0.126931 30 6 0 -0.755478 10.928777 0.851345 31 6 0 -0.898597 10.448954 2.144232 32 1 0 4.022041 11.722462 5.992463 33 1 0 0.810996 12.491641 3.458162 34 1 0 0.855568 7.946883 5.349865 35 1 0 -2.243422 8.954074 4.123288 36 1 0 -2.739601 7.103068 8.977560 37 1 0 -0.985856 6.854416 10.483509 38 1 0 0.697911 5.836680 11.965257 39 1 0 3.166194 4.940362 8.551266 40 1 0 1.456547 5.940824 7.062121 41 1 0 1.970597 8.710537 2.476549 42 1 0 0.536251 10.961488 -0.886375 43 1 0 -1.537082 11.549959 0.426746 44 1 0 -0.973299 11.057949 4.870498 45 1 0 -0.280341 10.077085 6.175392 46 1 0 -0.495812 6.482835 3.648752 47 1 0 -2.271329 6.491208 3.599232 48 1 0 -1.345530 7.410962 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412414 3.864390 5.493193 2.824618 0.000000 6 N 5.910256 5.165143 6.057204 3.048400 1.349096 7 N 7.602416 5.281119 5.338798 4.407883 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619929 13.031490 8.923525 10.065971 10 C 7.191938 5.809733 5.924096 3.986392 2.080445 11 C 6.560654 3.977835 5.030823 3.744483 1.345030 12 C 4.052734 3.006708 5.793420 2.422942 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744723 3.804173 5.649429 2.945058 5.024436 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299910 9.521807 4.943127 5.870295 18 C 2.541923 6.308951 8.757193 4.029347 5.287239 19 C 8.184716 11.505391 12.141615 7.890483 9.068966 20 C 3.980243 7.582668 9.428238 4.687317 5.980281 21 C 4.700862 8.666028 10.766711 6.000072 6.952099 22 C 6.075454 9.886869 11.544491 6.878656 7.853986 23 C 6.760071 10.151443 11.118277 6.680707 7.907179 24 C 6.290421 9.249840 9.827561 5.533092 7.067644 25 C 4.973108 7.935833 8.912296 4.403709 6.056789 26 C 5.254105 2.376366 3.627589 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574197 28 C 7.602110 4.082693 1.345856 4.032708 4.574782 29 C 7.847050 3.620508 2.355493 4.945423 5.050493 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984312 6.884016 6.540503 4.705182 3.122399 33 H 6.735185 3.359733 4.835471 4.234689 2.133798 34 H 4.082473 4.770199 5.746511 0.978423 3.226003 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211838 10.601492 6.004570 6.788782 37 H 4.427232 8.675073 11.297791 6.503518 7.195636 38 H 6.777358 10.748100 12.584951 7.897619 8.693827 39 H 7.115856 9.693475 9.665376 5.728340 7.407693 40 H 4.910989 7.321454 7.920160 3.569718 5.583921 41 H 6.562219 4.515097 2.593322 2.247236 3.692670 42 H 8.885880 4.508840 2.598926 5.990174 6.013276 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112572 2.312554 6.123381 3.364487 2.072794 45 H 3.470339 3.842728 6.736314 2.720303 2.045497 46 H 4.222265 4.647414 5.539224 2.601402 5.140876 47 H 3.518838 4.380670 6.627273 3.931908 5.938105 48 H 4.645733 3.477143 4.927385 3.335228 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380606 0.000000 9 N 9.068412 11.139879 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826963 0.000000 11 C 2.203607 1.321642 5.615922 11.226376 2.086229 12 C 2.429331 3.594723 3.342535 9.958030 3.465685 13 C 3.269804 4.340612 2.936964 9.934408 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831417 3.157242 10.328865 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984672 7.994716 2.304952 7.760336 7.305166 18 C 5.194360 7.310562 1.376132 6.856446 6.497377 19 C 8.138206 10.270225 6.471682 1.163244 8.984146 20 C 5.559812 7.790015 2.454844 5.389724 6.779432 21 C 6.445899 8.704087 3.724365 4.831495 7.628944 22 C 7.158527 9.412161 4.867717 3.508887 8.229675 23 C 7.090996 9.290987 5.075290 2.592341 8.059496 24 C 6.293134 8.437377 4.238788 3.509740 7.255647 25 C 5.477133 7.648037 2.858156 4.832670 6.575316 26 C 3.964584 4.233875 4.395561 11.256473 4.548125 27 C 4.295333 4.257516 5.159175 11.407782 4.599861 28 C 5.361573 4.785056 6.514159 12.717353 5.413779 29 C 6.062372 5.263820 7.187358 13.814385 6.108318 30 C 5.833141 5.240331 6.663799 13.698330 6.068682 31 C 4.854142 4.745710 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321508 9.521523 1.081604 33 H 3.231117 2.150031 6.100523 12.171418 3.146382 34 H 3.231084 4.974763 1.877824 8.086146 4.341703 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847950 8.886482 3.348829 7.721688 8.157815 37 H 6.807923 9.029061 4.065808 5.637416 8.021790 38 H 7.978755 10.218797 5.828278 3.489238 9.021105 39 H 6.566736 8.585577 4.881133 3.491242 7.400317 40 H 5.096692 7.144539 2.510965 5.648938 6.162112 41 H 4.079320 4.321759 4.904912 10.593073 4.390206 42 H 7.000127 5.970293 8.263760 14.812608 6.916905 43 H 6.638027 5.933153 7.425975 14.616240 6.853803 44 H 3.261436 3.969500 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743279 9.134701 3.759599 46 H 5.587952 6.846480 2.960308 9.582365 6.570372 47 H 6.615421 7.835775 3.473626 10.542385 7.682449 48 H 6.030454 6.810519 4.158382 11.272829 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160558 4.732105 4.781804 3.914735 4.692340 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268399 8.882168 8.852263 8.889932 9.229544 20 C 7.312350 5.297715 5.226337 4.916486 5.464770 21 C 8.287090 6.321780 6.462873 6.129972 6.764716 22 C 9.156648 7.397741 7.523700 7.324269 7.872980 23 C 9.157508 7.596264 7.556290 7.515289 7.904202 24 C 8.284964 6.770648 6.533830 6.570067 6.832349 25 C 7.320051 5.580436 5.284996 5.210182 5.524697 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558089 2.529177 3.631827 3.688567 28 C 4.182573 4.690997 3.804189 4.784422 4.698675 29 C 4.496914 5.048155 4.346782 5.135736 5.139440 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559313 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820027 34 H 4.350568 2.660071 1.921381 2.476193 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079450 5.685585 5.840668 4.953335 5.698097 37 H 8.528247 6.466947 6.754121 6.299303 7.053278 38 H 9.988669 8.252640 8.483759 8.258400 8.858908 39 H 8.540156 7.240203 6.881387 7.045739 7.166037 40 H 6.785508 5.114550 4.578940 4.582304 4.737123 41 H 3.852728 3.801178 2.722401 3.875237 3.838496 42 H 5.321140 6.093248 5.431090 6.189596 6.110979 43 H 4.874659 5.049288 4.694473 5.099544 5.381283 44 H 2.731128 1.090579 2.193337 2.813758 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410330 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760358 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496713 30 C 5.864424 8.200839 7.933890 12.644180 9.045526 31 C 4.513503 6.829046 6.574372 11.408202 7.713344 32 H 6.750061 7.912173 7.014554 8.774503 7.084400 33 H 5.677943 7.566268 7.154221 11.183171 8.003303 34 H 2.417685 4.136965 3.113552 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824539 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882360 4.631274 2.673416 3.409659 40 H 3.766226 4.026583 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763864 8.638427 13.543823 9.826005 44 H 3.362193 5.082796 4.954850 9.800180 6.064191 45 H 2.556704 3.870138 3.483914 8.044568 4.413736 46 H 2.756317 4.798900 4.170232 8.520043 5.051937 47 H 2.703363 4.533279 4.421757 9.433928 5.597706 48 H 3.435156 5.727177 5.397663 10.191038 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969137 9.001207 8.951524 7.851810 6.651562 27 C 8.629587 9.523767 9.272716 8.061646 6.992797 28 C 10.015892 10.908201 10.631947 9.400226 8.358333 29 C 10.781475 11.774898 11.625485 10.447689 9.322465 30 C 10.267543 11.364192 11.378697 10.293603 9.075446 31 C 8.911675 10.034857 10.111948 9.078060 7.825082 32 H 7.842175 8.271963 7.995013 7.245988 6.760598 33 H 9.008470 9.964286 10.021278 9.128891 8.081772 34 H 5.033265 5.923283 5.770247 4.663017 3.473495 35 H 6.797718 8.063966 8.383912 7.524650 6.151380 36 H 2.939976 4.261399 5.278705 5.289913 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177820 8.955697 8.572885 7.310714 6.345539 42 H 11.860119 12.841128 12.662307 11.464756 10.363025 43 H 11.002501 12.152017 12.249441 11.209523 9.957837 44 H 7.009850 8.164835 8.485273 7.726509 6.497985 45 H 5.332689 6.430669 6.739303 6.041333 4.860182 46 H 6.416354 7.395327 7.257585 6.091047 4.863688 47 H 6.811933 7.961167 8.093211 7.110827 5.799065 48 H 7.819024 8.911514 8.890395 7.765937 6.489643 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515597 5.422698 6.202828 6.990163 7.062983 33 H 3.023746 3.494094 3.862139 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271917 8.291042 9.587808 10.018604 9.198270 37 H 8.272835 9.075234 10.448467 11.099846 10.460978 38 H 9.976809 10.542761 11.928121 12.766021 12.311005 39 H 8.078114 8.101669 9.384549 10.524621 10.513297 40 H 5.842176 6.070935 7.414459 8.425320 8.267193 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027124 45 H 3.453105 4.465716 5.684367 6.108044 5.412635 46 H 3.330246 3.685959 4.787269 5.492693 5.259212 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967529 4.284913 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375216 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969354 4.922941 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828066 8.716043 8.491597 5.176625 5.218848 37 H 9.081401 8.303396 9.184905 5.562250 6.814869 38 H 10.966970 9.020340 10.801479 6.945590 8.936781 39 H 9.376417 7.299097 9.407894 4.962573 8.061068 40 H 7.074997 6.415081 7.504563 2.705046 5.604122 41 H 3.371173 5.063770 4.074922 3.175279 4.530896 42 H 3.392059 7.749080 4.614310 6.934010 6.070669 43 H 2.137670 7.868343 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568623 45 H 4.095214 4.609905 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152220 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620248 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324937 0.000000 38 H 4.727215 2.463014 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756824 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734827 9.995717 7.248852 5.381731 42 H 11.086742 12.184380 13.836699 11.499549 9.446301 43 H 9.712740 11.112626 13.068053 11.481089 9.189800 44 H 5.968992 7.012541 8.966058 8.252777 6.073906 45 H 4.769160 5.426160 7.242965 6.626409 4.572934 46 H 5.815108 6.862370 8.426550 6.310638 3.969455 47 H 5.433238 7.012677 8.901414 7.516277 5.117772 48 H 6.732368 8.112309 9.908607 8.019875 5.635963 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506313 0.000000 45 H 4.540442 7.163627 6.065946 1.773424 0.000000 46 H 3.524186 6.456847 6.094368 4.759446 4.398747 47 H 4.917294 6.927235 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594184716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050210471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2851 1482. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3132 1475. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000203 -0.000003105 -0.000001994 2 9 -0.000000455 -0.000001526 -0.000000885 3 9 0.000002204 0.000002865 0.000001361 4 8 0.000000627 0.000000791 0.000000340 5 7 -0.000002022 0.000000690 0.000000872 6 7 -0.000002301 0.000001471 0.000001426 7 7 -0.000002793 0.000002251 0.000002060 8 7 0.000000386 -0.000000919 -0.000000676 9 7 -0.000000006 0.000001791 0.000001086 10 6 -0.000002746 0.000002291 0.000002135 11 6 -0.000002404 0.000001229 0.000001425 12 6 -0.000001470 -0.000000444 0.000000078 13 6 0.000000213 -0.000000080 -0.000000138 14 6 0.000000743 -0.000001334 -0.000000967 15 6 0.000002385 -0.000001048 -0.000001195 16 6 0.000000401 -0.000001618 -0.000001199 17 6 -0.000000433 -0.000002668 -0.000001642 18 6 0.000000029 -0.000001495 -0.000000996 19 6 0.000000260 0.000001048 0.000000972 20 6 -0.000000004 -0.000000831 -0.000000442 21 6 -0.000000778 -0.000001203 -0.000000734 22 6 -0.000000815 -0.000000546 -0.000000192 23 6 -0.000000112 0.000000597 0.000000291 24 6 0.000000767 0.000000978 0.000000310 25 6 0.000000687 0.000000314 0.000000044 26 6 0.000000514 0.000000291 0.000000084 27 6 0.000001257 0.000001415 0.000000605 28 6 0.000001531 0.000001753 0.000000875 29 6 0.000001205 0.000001079 0.000000406 30 6 0.000000530 -0.000000052 -0.000000182 31 6 0.000000165 -0.000000429 -0.000000252 32 1 -0.000003044 0.000003075 0.000002656 33 1 -0.000002292 0.000000790 0.000001025 34 1 0.000000557 0.000000449 0.000000232 35 1 0.000000362 -0.000001948 -0.000001359 36 1 -0.000000719 -0.000003326 -0.000001986 37 1 -0.000001358 -0.000002079 -0.000001057 38 1 -0.000001310 -0.000000928 -0.000000282 39 1 0.000001368 0.000001805 0.000000905 40 1 0.000001315 0.000000645 0.000000130 41 1 0.000001502 0.000001980 0.000000941 42 1 0.000001450 0.000001391 0.000000583 43 1 0.000000211 -0.000000641 -0.000000474 44 1 -0.000001851 -0.000000995 -0.000000286 45 1 -0.000001740 -0.000000653 -0.000000030 46 1 0.000002747 -0.000000368 -0.000000863 47 1 0.000002774 -0.000001894 -0.000001854 48 1 0.000002666 -0.000000860 -0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000035 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= -1.23D-11 DEPred=-6.76D-12 R= 1.82D+00 Trust test= 1.82D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.29348464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 -0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 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-0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-7.925766D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981727 6.703364 2 9 0 -2.019128 10.795474 2.824704 3 9 0 2.458118 9.483337 0.049531 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084603 11.154929 5.098723 6 7 0 2.103593 10.869119 5.935402 7 7 0 2.711637 12.476450 4.463114 8 7 0 -0.528919 7.361611 6.475420 9 7 0 3.815434 4.270356 11.915541 10 6 0 3.051742 11.688499 5.515758 11 6 0 1.465369 12.105479 4.226612 12 6 0 -0.144995 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387787 8.320197 4.370312 15 6 0 -1.375308 7.097879 3.445198 16 6 0 -1.519083 7.872599 5.797874 17 6 0 -2.201533 7.295846 8.059983 18 6 0 -0.887850 7.036260 7.763463 19 6 0 3.017119 4.742020 11.213141 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089542 6.420113 10.051926 22 6 0 0.857742 5.856875 10.892159 23 6 0 2.035654 5.320760 10.350526 24 6 0 2.253380 5.355743 8.965931 25 6 0 1.296599 5.918255 8.134720 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200302 9.326772 2.029632 28 6 0 1.345779 9.805296 0.735368 29 6 0 0.387849 10.604202 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898597 10.448952 2.144232 32 1 0 4.022035 11.722467 5.992462 33 1 0 0.810980 12.491650 3.458174 34 1 0 0.855569 7.946880 5.349864 35 1 0 -2.243422 8.954066 4.123284 36 1 0 -2.739598 7.103071 8.977561 37 1 0 -0.985827 6.854474 10.483511 38 1 0 0.697939 5.836735 11.965261 39 1 0 3.166166 4.940304 8.551259 40 1 0 1.456520 5.940769 7.062113 41 1 0 1.970604 8.710544 2.476553 42 1 0 0.536258 10.961499 -0.886370 43 1 0 -1.537081 11.549958 0.426746 44 1 0 -0.973304 11.057943 4.870496 45 1 0 -0.280346 10.077080 6.175392 46 1 0 -0.495808 6.482830 3.648752 47 1 0 -2.271324 6.491202 3.599225 48 1 0 -1.345522 7.410957 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412407 3.864390 5.493187 2.824620 0.000000 6 N 5.910252 5.165142 6.057191 3.048398 1.349096 7 N 7.602410 5.281118 5.338794 4.407890 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346033 9 N 9.345298 12.619928 13.031487 8.923523 10.065972 10 C 7.191932 5.809732 5.924084 3.986394 2.080445 11 C 6.560646 3.977836 5.030823 3.744490 1.345030 12 C 4.052728 3.006708 5.793417 2.422943 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744726 3.804172 5.649436 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247550 17 C 1.715163 6.299906 9.521807 4.943125 5.870287 18 C 2.541923 6.308948 8.757194 4.029344 5.287234 19 C 8.184715 11.505389 12.141613 7.890482 9.068966 20 C 3.980243 7.582666 9.428238 4.687315 5.980278 21 C 4.700863 8.666015 10.766700 6.000059 6.952073 22 C 6.075454 9.886858 11.544480 6.878644 7.853964 23 C 6.760070 10.151441 11.118275 6.680705 7.907178 24 C 6.290419 9.249847 9.827571 5.533101 7.067665 25 C 4.973106 7.935841 8.912307 4.403720 6.056812 26 C 5.254104 2.376366 3.627590 2.356926 2.961218 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620508 2.355493 4.945424 5.050489 30 C 6.924629 2.347068 3.613778 4.796094 4.634354 31 C 5.592078 1.355991 4.072803 3.683832 3.627740 32 H 7.984308 6.884014 6.540487 4.705182 3.122399 33 H 6.735176 3.359734 4.835480 4.234699 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226005 35 H 2.858041 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211835 10.601492 6.004567 6.788774 37 H 4.427233 8.675051 11.297771 6.503497 7.195591 38 H 6.777360 10.748084 12.584934 7.897603 8.693793 39 H 7.115853 9.693488 9.665395 5.728358 7.407731 40 H 4.910985 7.321470 7.920183 3.569745 5.583967 41 H 6.562220 4.515097 2.593322 2.247236 3.692666 42 H 8.885880 4.508840 2.598926 5.990174 6.013271 43 H 7.365881 2.559652 4.513849 5.766150 5.371837 44 H 4.112565 2.312554 6.123377 3.364487 2.072793 45 H 3.470332 3.842729 6.736312 2.720304 2.045498 46 H 4.222268 4.647414 5.539234 2.601402 5.140878 47 H 3.518845 4.380667 6.627279 3.931908 5.938105 48 H 4.645737 3.477142 4.927391 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380608 0.000000 9 N 9.068413 11.139884 7.617360 0.000000 10 C 1.321541 1.358160 5.697722 9.826967 0.000000 11 C 2.203606 1.321642 5.615924 11.226379 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157241 10.328862 6.705205 16 C 4.703384 6.393436 1.304071 8.880262 5.960966 17 C 5.984666 7.994709 2.304952 7.760335 7.305161 18 C 5.194357 7.310560 1.376132 6.856445 6.497375 19 C 8.138206 10.270229 6.471681 1.163244 8.984149 20 C 5.559810 7.790014 2.454844 5.389723 6.779431 21 C 6.445871 8.704059 3.724361 4.831496 7.628916 22 C 7.158503 9.412137 4.867715 3.508888 8.229651 23 C 7.090996 9.290989 5.075289 2.592341 8.059498 24 C 6.293159 8.437407 4.238790 3.509740 7.255678 25 C 5.477160 7.648068 2.858159 4.832671 6.575347 26 C 3.964579 4.233876 4.395560 11.256471 4.548121 27 C 4.295324 4.257516 5.159176 11.407780 4.599854 28 C 5.361562 4.785052 6.514160 12.717350 5.413769 29 C 6.062363 5.263815 7.187358 13.814382 6.108309 30 C 5.833135 5.240327 6.663798 13.698328 6.068676 31 C 4.854138 4.745709 5.331746 12.485015 5.339367 32 H 2.100447 2.150474 6.321510 9.521528 1.081604 33 H 3.231117 2.150031 6.100525 12.171420 3.146382 34 H 3.231083 4.974769 1.877823 8.086144 4.341706 35 H 5.084067 6.088948 3.317827 10.925481 6.120038 36 H 6.847944 8.886473 3.348828 7.721686 8.157808 37 H 6.807876 9.029011 4.065802 5.637417 8.021740 38 H 7.978718 10.218757 5.828274 3.489238 9.021064 39 H 6.566781 8.585629 4.881136 3.491242 7.400371 40 H 5.096745 7.144596 2.510970 5.648939 6.162171 41 H 4.079310 4.321759 4.904913 10.593071 4.390198 42 H 7.000118 5.970287 8.263761 14.812606 6.916895 43 H 6.638022 5.933149 7.425974 14.616238 6.853797 44 H 3.261437 3.969498 4.054149 10.892015 4.124919 45 H 2.523506 4.200100 2.743278 9.134701 3.759601 46 H 5.587950 6.846487 2.960305 9.582361 6.570374 47 H 6.615420 7.835778 3.473627 10.542385 7.682450 48 H 6.030449 6.810521 4.158380 11.272825 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412309 2.952890 2.505848 1.501838 2.481118 17 C 7.160550 4.732098 4.781801 3.914735 4.692343 18 C 6.613920 4.330550 4.227247 3.662227 4.346128 19 C 10.268401 8.882167 8.852262 8.889931 9.229542 20 C 7.312348 5.297711 5.226335 4.916486 5.464770 21 C 8.287063 6.321759 6.462860 6.129967 6.764718 22 C 9.156625 7.397723 7.523689 7.324265 7.872981 23 C 9.157509 7.596262 7.556288 7.515287 7.904200 24 C 8.284989 6.770662 6.533838 6.570069 6.832343 25 C 7.320077 5.580452 5.285007 5.210185 5.524691 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688572 28 C 4.182574 4.690994 3.804189 4.784424 4.698680 29 C 4.496913 5.048153 4.346782 5.135738 5.139445 30 C 4.208229 4.366491 3.844374 4.425791 4.667766 31 C 3.559314 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550276 33 H 1.080671 2.848672 3.522509 4.802873 5.820034 34 H 4.350575 2.660071 1.921381 2.476194 3.053746 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079440 5.685578 5.840666 4.953336 5.698101 37 H 8.528200 6.466911 6.754099 6.299296 7.053282 38 H 9.988633 8.252613 8.483743 8.258395 8.858911 39 H 8.540200 7.240229 6.881403 7.045743 7.166029 40 H 6.785558 5.114584 4.578963 4.582309 4.737112 41 H 3.852732 3.801176 2.722401 3.875240 3.838501 42 H 5.321139 6.093245 5.431090 6.189598 6.110984 43 H 4.874658 5.049287 4.694473 5.099544 5.381285 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759971 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217556 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311291 28 C 6.129577 8.516498 7.877231 11.756439 8.695975 29 C 6.577051 8.976824 8.524915 12.813361 9.496712 30 C 5.864424 8.200837 7.933888 12.644179 9.045524 31 C 4.513502 6.829043 6.574370 11.408200 7.713342 32 H 6.750062 7.912169 7.014553 8.774508 7.084400 33 H 5.677942 7.566258 7.154217 11.183172 8.003300 34 H 2.417685 4.136962 3.113550 7.022923 3.710319 35 H 2.120965 4.271891 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824534 2.747042 2.727876 4.584583 2.163027 38 H 6.862695 5.078104 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631273 2.673416 3.409659 40 H 3.766229 4.026577 2.681055 4.593855 2.152745 41 H 4.889912 7.112158 6.239022 9.652583 6.843386 42 H 7.644923 10.048370 9.604957 13.828766 10.569446 43 H 6.509402 8.763862 8.638425 13.543821 9.826003 44 H 3.362190 5.082789 4.954845 9.800179 6.064188 45 H 2.556702 3.870130 3.483908 8.044568 4.413732 46 H 2.756316 4.798902 4.170232 8.520039 5.051935 47 H 2.703365 4.533286 4.421761 9.433928 5.597708 48 H 3.435156 5.727180 5.397663 10.191034 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430904 1.402046 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969124 9.001196 8.951522 7.851818 6.651571 27 C 8.629575 9.523756 9.272714 8.061655 6.992807 28 C 10.015880 10.908190 10.631945 9.400235 8.358343 29 C 10.781463 11.774887 11.625483 10.447697 9.322475 30 C 10.267531 11.364180 11.378695 10.293610 9.075455 31 C 8.911663 10.034845 10.111946 9.078067 7.825090 32 H 7.842147 8.271938 7.995016 7.246022 6.760632 33 H 9.008444 9.964264 10.021278 9.128914 8.081796 34 H 5.033253 5.923272 5.770245 4.663025 3.473506 35 H 6.797714 8.063962 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412730 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177808 8.955686 8.572883 7.310724 6.345550 42 H 11.860106 12.841117 12.662305 11.464765 10.363034 43 H 11.002489 12.152006 12.249439 11.209530 9.957845 44 H 7.009830 8.164818 8.485271 7.726523 6.498000 45 H 5.332666 6.430651 6.739302 6.041349 4.860200 46 H 6.416356 7.395328 7.257581 6.091039 4.863679 47 H 6.811943 7.961175 8.093211 7.110819 5.799056 48 H 7.819024 8.911514 8.890392 7.765931 6.489638 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422688 6.202815 6.990152 7.062975 33 H 3.023754 3.494103 3.862148 3.852097 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271915 8.291042 9.587808 10.018604 9.198268 37 H 8.272813 9.075213 10.448446 11.099825 10.460957 38 H 9.976792 10.542743 11.928103 12.766004 12.310987 39 H 8.078131 8.101687 9.384567 10.524639 10.513313 40 H 5.842198 6.070958 7.414481 8.425341 8.267212 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903728 4.955803 4.027121 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685966 4.787277 5.492700 5.259217 47 H 4.009713 4.749345 5.680523 6.003730 5.435138 48 H 2.665282 3.207412 3.967534 4.284918 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375212 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969356 4.922948 0.000000 35 H 2.821326 7.100269 4.720831 3.481762 0.000000 36 H 7.828064 8.716038 8.491585 5.176622 5.218849 37 H 9.081379 8.303346 9.184859 5.562231 6.814861 38 H 10.966954 9.020298 10.801444 6.945576 8.936776 39 H 9.376433 7.299157 9.407935 4.962588 8.061073 40 H 7.075015 6.415143 7.504609 2.705073 5.604128 41 H 3.371173 5.063760 4.074932 3.175280 4.530898 42 H 3.392059 7.749067 4.614315 6.934011 6.070670 43 H 2.137670 7.868336 3.948383 6.553170 4.571866 44 H 2.794453 5.162732 2.689580 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053846 46 H 4.260979 7.304634 6.152231 2.619818 3.063715 47 H 4.434543 8.526435 6.747287 3.867971 2.518158 48 H 3.081187 7.766449 5.620255 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324951 0.000000 38 H 4.727221 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756814 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734807 9.995700 7.248871 5.381756 42 H 11.086741 12.184358 13.836681 11.499567 9.446322 43 H 9.712738 11.112604 13.068035 11.481105 9.189818 44 H 5.968986 7.012506 8.966033 8.252801 6.073936 45 H 4.769151 5.426120 7.242938 6.626436 4.572969 46 H 5.815110 6.862374 8.426553 6.310627 3.969439 47 H 5.433246 7.012693 8.901427 7.516264 5.117753 48 H 6.732372 8.112311 9.908608 8.019867 5.635954 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952276 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524194 6.456854 6.094371 4.759446 4.398747 47 H 4.917299 6.927239 6.016208 4.914887 4.843465 48 H 3.562547 5.190043 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596138949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052164603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2261 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3097. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2255 265. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000281 -0.000003080 -0.000001937 2 9 -0.000000500 -0.000001504 -0.000000877 3 9 0.000002204 0.000002851 0.000001377 4 8 0.000000664 0.000000802 0.000000421 5 7 -0.000002038 0.000000746 0.000001003 6 7 -0.000002297 0.000001396 0.000001413 7 7 -0.000002858 0.000002250 0.000002081 8 7 0.000000435 -0.000000953 -0.000000709 9 7 0.000000081 0.000001718 0.000001167 10 6 -0.000002751 0.000002317 0.000002156 11 6 -0.000002427 0.000001140 0.000001212 12 6 -0.000001384 -0.000000234 0.000000108 13 6 0.000000078 -0.000000163 -0.000000090 14 6 0.000000824 -0.000001196 -0.000001050 15 6 0.000002313 -0.000001114 -0.000001265 16 6 0.000000381 -0.000001704 -0.000001128 17 6 -0.000000343 -0.000002692 -0.000001642 18 6 -0.000000027 -0.000001483 -0.000000966 19 6 -0.000000136 0.000001318 0.000000634 20 6 -0.000000030 -0.000000779 -0.000000600 21 6 -0.000000734 -0.000001285 -0.000000573 22 6 -0.000000722 -0.000000618 -0.000000226 23 6 0.000000110 0.000000469 0.000000348 24 6 0.000000755 0.000000977 0.000000578 25 6 0.000000767 0.000000326 0.000000048 26 6 0.000000579 0.000000263 0.000000037 27 6 0.000001193 0.000001384 0.000000677 28 6 0.000001542 0.000001794 0.000000750 29 6 0.000001192 0.000001055 0.000000444 30 6 0.000000485 -0.000000052 -0.000000108 31 6 0.000000239 -0.000000421 -0.000000391 32 1 -0.000003037 0.000003056 0.000002688 33 1 -0.000002268 0.000000800 0.000001031 34 1 0.000000561 0.000000489 0.000000119 35 1 0.000000392 -0.000001968 -0.000001357 36 1 -0.000000779 -0.000003298 -0.000001999 37 1 -0.000001387 -0.000002115 -0.000001051 38 1 -0.000001340 -0.000000944 -0.000000334 39 1 0.000001337 0.000001865 0.000000895 40 1 0.000001335 0.000000664 0.000000139 41 1 0.000001514 0.000001971 0.000000957 42 1 0.000001460 0.000001386 0.000000576 43 1 0.000000220 -0.000000644 -0.000000461 44 1 -0.000001841 -0.000001030 -0.000000199 45 1 -0.000001730 -0.000000679 -0.000000066 46 1 0.000002783 -0.000000364 -0.000000846 47 1 0.000002797 -0.000001865 -0.000001837 48 1 0.000002667 -0.000000853 -0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001388 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 0.000000032 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= 9.09D-13 DEPred=-7.93D-12 R=-1.15D-01 Trust test=-1.15D-01 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.15906751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882631D-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 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.693643D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981728 6.703366 2 9 0 -2.019126 10.795482 2.824706 3 9 0 2.458108 9.483321 0.049523 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084609 11.154930 5.098721 6 7 0 2.103596 10.869121 5.935405 7 7 0 2.711650 12.476441 4.463107 8 7 0 -0.528919 7.361616 6.475423 9 7 0 3.815434 4.270358 11.915543 10 6 0 3.051749 11.688495 5.515757 11 6 0 1.465381 12.105472 4.226603 12 6 0 -0.144991 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320203 4.370315 15 6 0 -1.375312 7.097885 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295844 8.059984 18 6 0 -0.887850 7.036261 7.763465 19 6 0 3.017120 4.742022 11.213143 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089558 6.420082 10.051925 22 6 0 0.857726 5.856845 10.892158 23 6 0 2.035655 5.320761 10.350528 24 6 0 2.253395 5.355776 8.965937 25 6 0 1.296614 5.918287 8.134725 26 6 0 0.059697 9.645614 2.766267 27 6 0 1.200297 9.326767 2.029629 28 6 0 1.345772 9.805286 0.735363 29 6 0 0.387843 10.604195 0.126931 30 6 0 -0.755478 10.928776 0.851345 31 6 0 -0.898597 10.448954 2.144232 32 1 0 4.022041 11.722463 5.992463 33 1 0 0.810995 12.491641 3.458162 34 1 0 0.855568 7.946883 5.349865 35 1 0 -2.243422 8.954074 4.123288 36 1 0 -2.739601 7.103068 8.977560 37 1 0 -0.985855 6.854417 10.483509 38 1 0 0.697912 5.836680 11.965257 39 1 0 3.166193 4.940361 8.551266 40 1 0 1.456547 5.940823 7.062121 41 1 0 1.970598 8.710537 2.476549 42 1 0 0.536251 10.961488 -0.886375 43 1 0 -1.537083 11.549959 0.426745 44 1 0 -0.973299 11.057949 4.870498 45 1 0 -0.280341 10.077085 6.175392 46 1 0 -0.495811 6.482835 3.648752 47 1 0 -2.271329 6.491208 3.599232 48 1 0 -1.345529 7.410962 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412414 3.864390 5.493193 2.824618 0.000000 6 N 5.910256 5.165143 6.057204 3.048401 1.349096 7 N 7.602416 5.281119 5.338798 4.407883 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346034 9 N 9.345299 12.619930 13.031490 8.923525 10.065972 10 C 7.191937 5.809733 5.924096 3.986392 2.080445 11 C 6.560653 3.977835 5.030823 3.744483 1.345030 12 C 4.052734 3.006708 5.793420 2.422942 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744723 3.804173 5.649429 2.945058 5.024436 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299910 9.521807 4.943127 5.870294 18 C 2.541923 6.308951 8.757193 4.029347 5.287239 19 C 8.184716 11.505391 12.141616 7.890484 9.068966 20 C 3.980243 7.582668 9.428238 4.687317 5.980282 21 C 4.700862 8.666028 10.766711 6.000071 6.952099 22 C 6.075454 9.886869 11.544491 6.878656 7.853986 23 C 6.760071 10.151443 11.118277 6.680708 7.907180 24 C 6.290421 9.249840 9.827562 5.533092 7.067645 25 C 4.973108 7.935834 8.912296 4.403709 6.056789 26 C 5.254105 2.376366 3.627589 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574197 28 C 7.602110 4.082693 1.345856 4.032708 4.574782 29 C 7.847050 3.620508 2.355493 4.945423 5.050493 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592080 1.355991 4.072803 3.683832 3.627742 32 H 7.984312 6.884015 6.540503 4.705182 3.122399 33 H 6.735185 3.359733 4.835471 4.234689 2.133798 34 H 4.082473 4.770199 5.746511 0.978423 3.226003 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211838 10.601492 6.004570 6.788782 37 H 4.427232 8.675073 11.297791 6.503518 7.195636 38 H 6.777358 10.748100 12.584951 7.897619 8.693827 39 H 7.115856 9.693475 9.665376 5.728340 7.407694 40 H 4.910989 7.321454 7.920161 3.569719 5.583922 41 H 6.562219 4.515097 2.593322 2.247236 3.692670 42 H 8.885880 4.508840 2.598926 5.990174 6.013276 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112572 2.312554 6.123381 3.364487 2.072794 45 H 3.470339 3.842728 6.736314 2.720302 2.045497 46 H 4.222266 4.647414 5.539224 2.601402 5.140876 47 H 3.518839 4.380670 6.627273 3.931908 5.938105 48 H 4.645733 3.477143 4.927385 3.335228 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380606 0.000000 9 N 9.068413 11.139880 7.617361 0.000000 10 C 1.321541 1.358160 5.697721 9.826964 0.000000 11 C 2.203607 1.321642 5.615923 11.226377 2.086229 12 C 2.429331 3.594722 3.342535 9.958030 3.465685 13 C 3.269804 4.340612 2.936964 9.934408 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831417 3.157242 10.328865 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984671 7.994716 2.304952 7.760336 7.305166 18 C 5.194360 7.310562 1.376132 6.856446 6.497378 19 C 8.138206 10.270226 6.471682 1.163244 8.984147 20 C 5.559812 7.790016 2.454844 5.389724 6.779433 21 C 6.445899 8.704087 3.724364 4.831495 7.628944 22 C 7.158527 9.412161 4.867717 3.508887 8.229676 23 C 7.090997 9.290988 5.075290 2.592341 8.059497 24 C 6.293135 8.437378 4.238788 3.509740 7.255649 25 C 5.477134 7.648038 2.858156 4.832671 6.575317 26 C 3.964584 4.233875 4.395561 11.256473 4.548125 27 C 4.295333 4.257516 5.159175 11.407782 4.599861 28 C 5.361573 4.785055 6.514159 12.717353 5.413779 29 C 6.062372 5.263820 7.187358 13.814385 6.108318 30 C 5.833141 5.240331 6.663799 13.698330 6.068682 31 C 4.854142 4.745710 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321509 9.521524 1.081604 33 H 3.231117 2.150031 6.100523 12.171419 3.146382 34 H 3.231084 4.974763 1.877824 8.086147 4.341703 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847950 8.886482 3.348829 7.721688 8.157815 37 H 6.807922 9.029060 4.065808 5.637416 8.021790 38 H 7.978755 10.218797 5.828278 3.489238 9.021105 39 H 6.566738 8.585578 4.881133 3.491243 7.400319 40 H 5.096694 7.144540 2.510965 5.648938 6.162114 41 H 4.079320 4.321759 4.904912 10.593074 4.390206 42 H 7.000127 5.970293 8.263761 14.812608 6.916905 43 H 6.638027 5.933153 7.425975 14.616240 6.853803 44 H 3.261435 3.969500 4.054150 10.892016 4.124919 45 H 2.523503 4.200100 2.743279 9.134702 3.759599 46 H 5.587952 6.846480 2.960307 9.582365 6.570372 47 H 6.615421 7.835775 3.473626 10.542385 7.682449 48 H 6.030454 6.810519 4.158382 11.272828 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160558 4.732105 4.781804 3.914735 4.692340 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268400 8.882169 8.852264 8.889932 9.229544 20 C 7.312350 5.297715 5.226337 4.916486 5.464770 21 C 8.287090 6.321780 6.462873 6.129972 6.764716 22 C 9.156648 7.397741 7.523700 7.324269 7.872980 23 C 9.157509 7.596265 7.556290 7.515289 7.904202 24 C 8.284965 6.770648 6.533830 6.570067 6.832348 25 C 7.320052 5.580437 5.284997 5.210182 5.524697 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558089 2.529177 3.631827 3.688567 28 C 4.182573 4.690997 3.804189 4.784422 4.698675 29 C 4.496914 5.048155 4.346782 5.135736 5.139440 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559313 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820027 34 H 4.350568 2.660071 1.921381 2.476193 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079449 5.685585 5.840668 4.953335 5.698097 37 H 8.528247 6.466947 6.754121 6.299303 7.053278 38 H 9.988669 8.252640 8.483759 8.258400 8.858908 39 H 8.540157 7.240203 6.881387 7.045739 7.166037 40 H 6.785509 5.114551 4.578941 4.582304 4.737122 41 H 3.852728 3.801178 2.722401 3.875237 3.838496 42 H 5.321140 6.093248 5.431090 6.189596 6.110979 43 H 4.874659 5.049288 4.694473 5.099544 5.381283 44 H 2.731128 1.090579 2.193337 2.813758 4.227907 45 H 3.310540 1.091154 2.181831 2.751614 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410330 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760358 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496713 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574372 11.408202 7.713344 32 H 6.750061 7.912173 7.014554 8.774504 7.084401 33 H 5.677943 7.566267 7.154221 11.183171 8.003303 34 H 2.417685 4.136965 3.113552 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824539 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078101 4.648515 2.672579 3.409082 39 H 6.175031 5.882360 4.631274 2.673416 3.409659 40 H 3.766226 4.026583 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763864 8.638427 13.543823 9.826005 44 H 3.362192 5.082796 4.954850 9.800180 6.064191 45 H 2.556704 3.870138 3.483914 8.044569 4.413736 46 H 2.756317 4.798900 4.170232 8.520043 5.051937 47 H 2.703363 4.533279 4.421757 9.433927 5.597706 48 H 3.435156 5.727177 5.397663 10.191037 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969137 9.001207 8.951524 7.851810 6.651562 27 C 8.629587 9.523767 9.272716 8.061647 6.992797 28 C 10.015892 10.908201 10.631947 9.400226 8.358333 29 C 10.781475 11.774898 11.625485 10.447689 9.322465 30 C 10.267543 11.364192 11.378697 10.293603 9.075446 31 C 8.911675 10.034857 10.111948 9.078060 7.825082 32 H 7.842175 8.271963 7.995014 7.245989 6.760599 33 H 9.008470 9.964286 10.021278 9.128892 8.081773 34 H 5.033265 5.923283 5.770247 4.663018 3.473496 35 H 6.797718 8.063966 8.383912 7.524650 6.151380 36 H 2.939976 4.261399 5.278705 5.289913 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177820 8.955697 8.572885 7.310714 6.345539 42 H 11.860119 12.841128 12.662307 11.464757 10.363025 43 H 11.002501 12.152017 12.249441 11.209523 9.957837 44 H 7.009849 8.164835 8.485273 7.726510 6.497985 45 H 5.332689 6.430669 6.739303 6.041334 4.860183 46 H 6.416354 7.395327 7.257585 6.091047 4.863687 47 H 6.811933 7.961167 8.093210 7.110826 5.799065 48 H 7.819024 8.911514 8.890395 7.765937 6.489643 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515597 5.422698 6.202828 6.990163 7.062983 33 H 3.023746 3.494093 3.862139 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271917 8.291042 9.587808 10.018604 9.198270 37 H 8.272834 9.075233 10.448467 11.099846 10.460978 38 H 9.976809 10.542760 11.928121 12.766021 12.311005 39 H 8.078115 8.101670 9.384549 10.524622 10.513297 40 H 5.842177 6.070935 7.414459 8.425320 8.267193 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027124 45 H 3.453105 4.465716 5.684367 6.108044 5.412635 46 H 3.330246 3.685959 4.787269 5.492693 5.259212 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967529 4.284913 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375216 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969354 4.922941 0.000000 35 H 2.821326 7.100269 4.720830 3.481761 0.000000 36 H 7.828066 8.716043 8.491596 5.176625 5.218848 37 H 9.081401 8.303396 9.184904 5.562250 6.814869 38 H 10.966970 9.020340 10.801479 6.945590 8.936781 39 H 9.376418 7.299099 9.407895 4.962573 8.061068 40 H 7.074997 6.415083 7.504563 2.705046 5.604122 41 H 3.371173 5.063770 4.074922 3.175279 4.530896 42 H 3.392059 7.749080 4.614310 6.934010 6.070669 43 H 2.137670 7.868343 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568623 45 H 4.095214 4.609905 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152220 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620248 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324937 0.000000 38 H 4.727215 2.463014 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756824 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734827 9.995717 7.248852 5.381731 42 H 11.086742 12.184380 13.836699 11.499550 9.446302 43 H 9.712740 11.112626 13.068052 11.481090 9.189800 44 H 5.968992 7.012541 8.966058 8.252777 6.073906 45 H 4.769159 5.426160 7.242965 6.626410 4.572935 46 H 5.815108 6.862370 8.426550 6.310638 3.969454 47 H 5.433238 7.012677 8.901414 7.516277 5.117771 48 H 6.732368 8.112309 9.908607 8.019874 5.635963 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506314 0.000000 45 H 4.540442 7.163627 6.065946 1.773424 0.000000 46 H 3.524186 6.456847 6.094368 4.759446 4.398747 47 H 4.917294 6.927235 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594094122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050119874 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2419 2191. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 3 cycles NFock= 3 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 -0.000000118 -0.000003124 -0.000002007 2 9 -0.000000456 -0.000001527 -0.000000880 3 9 0.000002180 0.000002870 0.000001377 4 8 0.000000650 0.000000794 0.000000317 5 7 -0.000002156 0.000000730 0.000000766 6 7 -0.000002161 0.000001410 0.000001577 7 7 -0.000002913 0.000002141 0.000002116 8 7 0.000000455 -0.000000912 -0.000000746 9 7 0.000000048 0.000001759 0.000001135 10 6 -0.000002732 0.000002383 0.000002033 11 6 -0.000002222 0.000001352 0.000001389 12 6 -0.000001531 -0.000000514 0.000000064 13 6 0.000000212 -0.000000089 -0.000000117 14 6 0.000000740 -0.000001353 -0.000000915 15 6 0.000002382 -0.000001052 -0.000001191 16 6 0.000000266 -0.000001565 -0.000001250 17 6 -0.000000449 -0.000002651 -0.000001688 18 6 -0.000000032 -0.000001527 -0.000000846 19 6 0.000000048 0.000001172 0.000000783 20 6 0.000000006 -0.000000822 -0.000000451 21 6 -0.000000756 -0.000001221 -0.000000684 22 6 -0.000000712 -0.000000592 -0.000000236 23 6 -0.000000051 0.000000561 0.000000365 24 6 0.000000765 0.000000965 0.000000427 25 6 0.000000739 0.000000286 0.000000057 26 6 0.000000529 0.000000287 0.000000094 27 6 0.000001293 0.000001413 0.000000566 28 6 0.000001532 0.000001757 0.000000868 29 6 0.000001221 0.000001064 0.000000417 30 6 0.000000553 -0.000000049 -0.000000218 31 6 0.000000117 -0.000000402 -0.000000240 32 1 -0.000003069 0.000003060 0.000002660 33 1 -0.000002302 0.000000769 0.000001042 34 1 0.000000549 0.000000444 0.000000252 35 1 0.000000371 -0.000001946 -0.000001361 36 1 -0.000000711 -0.000003327 -0.000001984 37 1 -0.000001372 -0.000002074 -0.000001065 38 1 -0.000001324 -0.000000922 -0.000000316 39 1 0.000001342 0.000001823 0.000000897 40 1 0.000001311 0.000000652 0.000000105 41 1 0.000001496 0.000001981 0.000000947 42 1 0.000001446 0.000001390 0.000000590 43 1 0.000000208 -0.000000640 -0.000000469 44 1 -0.000001854 -0.000000981 -0.000000295 45 1 -0.000001733 -0.000000656 -0.000000005 46 1 0.000002749 -0.000000370 -0.000000864 47 1 0.000002778 -0.000001891 -0.000001855 48 1 0.000002667 -0.000000857 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003327 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000034 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= -4.59D-11 DEPred=-7.69D-12 R= 5.97D+00 Trust test= 5.97D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.98272644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-6.570064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995846 7.981728 6.703364 2 9 0 -2.019127 10.795475 2.824705 3 9 0 2.458118 9.483335 0.049530 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084603 11.154930 5.098721 6 7 0 2.103594 10.869121 5.935401 7 7 0 2.711636 12.476452 4.463111 8 7 0 -0.528919 7.361612 6.475421 9 7 0 3.815432 4.270354 11.915540 10 6 0 3.051742 11.688501 5.515755 11 6 0 1.465368 12.105480 4.226610 12 6 0 -0.144994 10.402893 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387787 8.320198 4.370312 15 6 0 -1.375308 7.097880 3.445199 16 6 0 -1.519083 7.872600 5.797875 17 6 0 -2.201533 7.295846 8.059984 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017118 4.742018 11.213141 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089544 6.420110 10.051926 22 6 0 0.857740 5.856871 10.892159 23 6 0 2.035653 5.320759 10.350527 24 6 0 2.253380 5.355745 8.965932 25 6 0 1.296600 5.918257 8.134720 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200302 9.326772 2.029632 28 6 0 1.345779 9.805295 0.735368 29 6 0 0.387849 10.604201 0.126935 30 6 0 -0.755475 10.928777 0.851346 31 6 0 -0.898596 10.448952 2.144232 32 1 0 4.022036 11.722470 5.992458 33 1 0 0.810978 12.491650 3.458172 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243421 8.954067 4.123284 36 1 0 -2.739598 7.103071 8.977561 37 1 0 -0.985829 6.854469 10.483511 38 1 0 0.697937 5.836729 11.965260 39 1 0 3.166168 4.940308 8.551259 40 1 0 1.456522 5.940773 7.062114 41 1 0 1.970603 8.710544 2.476553 42 1 0 0.536258 10.961497 -0.886370 43 1 0 -1.537081 11.549958 0.426746 44 1 0 -0.973303 11.057943 4.870497 45 1 0 -0.280344 10.077081 6.175393 46 1 0 -0.495807 6.482830 3.648753 47 1 0 -2.271324 6.491202 3.599226 48 1 0 -1.345522 7.410957 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241398 4.795003 0.000000 5 N 5.412408 3.864389 5.493187 2.824620 0.000000 6 N 5.910254 5.165141 6.057191 3.048399 1.349096 7 N 7.602410 5.281116 5.338793 4.407890 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346035 9 N 9.345298 12.619928 13.031488 8.923523 10.065974 10 C 7.191934 5.809731 5.924083 3.986395 2.080445 11 C 6.560646 3.977834 5.030823 3.744491 1.345030 12 C 4.052728 3.006708 5.793417 2.422943 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744726 3.804172 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299906 9.521807 4.943125 5.870289 18 C 2.541923 6.308948 8.757194 4.029344 5.287236 19 C 8.184715 11.505389 12.141613 7.890481 9.068968 20 C 3.980243 7.582666 9.428238 4.687315 5.980280 21 C 4.700863 8.666016 10.766701 6.000060 6.952077 22 C 6.075455 9.886860 11.544481 6.878645 7.853968 23 C 6.760070 10.151441 11.118275 6.680705 7.907181 24 C 6.290420 9.249846 9.827570 5.533100 7.067666 25 C 4.973106 7.935840 8.912306 4.403719 6.056812 26 C 5.254104 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574776 29 C 7.847049 3.620509 2.355493 4.945424 5.050488 30 C 6.924629 2.347068 3.613778 4.796095 4.634353 31 C 5.592078 1.355991 4.072803 3.683832 3.627739 32 H 7.984310 6.884013 6.540486 4.705183 3.122399 33 H 6.735175 3.359731 4.835480 4.234699 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226006 35 H 2.858041 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211835 10.601492 6.004567 6.788775 37 H 4.427233 8.675054 11.297773 6.503499 7.195597 38 H 6.777360 10.748086 12.584935 7.897604 8.693798 39 H 7.115853 9.693487 9.665393 5.728356 7.407730 40 H 4.910985 7.321469 7.920181 3.569743 5.583965 41 H 6.562220 4.515097 2.593321 2.247237 3.692667 42 H 8.885880 4.508840 2.598926 5.990174 6.013270 43 H 7.365881 2.559652 4.513849 5.766150 5.371836 44 H 4.112564 2.312553 6.123378 3.364487 2.072793 45 H 3.470333 3.842729 6.736312 2.720303 2.045498 46 H 4.222268 4.647415 5.539233 2.601402 5.140878 47 H 3.518845 4.380668 6.627279 3.931908 5.938105 48 H 4.645736 3.477143 4.927390 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418638 6.380610 0.000000 9 N 9.068417 11.139888 7.617360 0.000000 10 C 1.321541 1.358160 5.697724 9.826972 0.000000 11 C 2.203607 1.321642 5.615925 11.226382 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269802 4.340614 2.936963 9.934407 4.233513 14 C 4.597418 5.838521 2.467392 10.020239 5.689194 15 C 5.703168 6.831420 3.157241 10.328861 6.705206 16 C 4.703386 6.393437 1.304071 8.880262 5.960968 17 C 5.984669 7.994711 2.304952 7.760335 7.305163 18 C 5.194359 7.310562 1.376132 6.856445 6.497378 19 C 8.138210 10.270234 6.471681 1.163244 8.984154 20 C 5.559813 7.790018 2.454844 5.389723 6.779435 21 C 6.445877 8.704065 3.724362 4.831495 7.628923 22 C 7.158509 9.412143 4.867715 3.508887 8.229658 23 C 7.091000 9.290994 5.075289 2.592341 8.059503 24 C 6.293160 8.437408 4.238790 3.509740 7.255680 25 C 5.477161 7.648069 2.858158 4.832670 6.575349 26 C 3.964578 4.233875 4.395560 11.256471 4.548120 27 C 4.295323 4.257515 5.159176 11.407780 4.599853 28 C 5.361562 4.785051 6.514160 12.717350 5.413767 29 C 6.062362 5.263813 7.187358 13.814383 6.108307 30 C 5.833134 5.240325 6.663799 13.698328 6.068674 31 C 4.854137 4.745707 5.331747 12.485015 5.339366 32 H 2.100447 2.150474 6.321513 9.521535 1.081604 33 H 3.231117 2.150031 6.100525 12.171423 3.146382 34 H 3.231085 4.974770 1.877824 8.086144 4.341708 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847947 8.886475 3.348828 7.721686 8.157811 37 H 6.807883 9.029018 4.065803 5.637417 8.021749 38 H 7.978725 10.218765 5.828275 3.489238 9.021072 39 H 6.566780 8.585629 4.881136 3.491242 7.400371 40 H 5.096744 7.144594 2.510969 5.648939 6.162169 41 H 4.079310 4.321760 4.904913 10.593071 4.390198 42 H 7.000117 5.970285 8.263761 14.812606 6.916893 43 H 6.638021 5.933146 7.425974 14.616238 6.853795 44 H 3.261437 3.969498 4.054149 10.892015 4.124919 45 H 2.523506 4.200100 2.743279 9.134701 3.759601 46 H 5.587951 6.846487 2.960305 9.582360 6.570374 47 H 6.615421 7.835778 3.473626 10.542384 7.682450 48 H 6.030450 6.810520 4.158380 11.272824 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505848 1.501838 2.481118 17 C 7.160551 4.732099 4.781801 3.914735 4.692342 18 C 6.613922 4.330550 4.227247 3.662228 4.346127 19 C 10.268404 8.882167 8.852262 8.889931 9.229541 20 C 7.312350 5.297712 5.226335 4.916486 5.464769 21 C 8.287068 6.321761 6.462861 6.129968 6.764718 22 C 9.156630 7.397726 7.523690 7.324265 7.872981 23 C 9.157512 7.596263 7.556288 7.515287 7.904199 24 C 8.284990 6.770661 6.533838 6.570068 6.832342 25 C 7.320077 5.580451 5.285006 5.210184 5.524691 26 C 3.187389 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688571 28 C 4.182573 4.690994 3.804189 4.784424 4.698680 29 C 4.496912 5.048153 4.346782 5.135738 5.139444 30 C 4.208227 4.366491 3.844374 4.425791 4.667766 31 C 3.559313 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522509 4.802873 5.820033 34 H 4.350576 2.660072 1.921381 2.476194 3.053746 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079441 5.685578 5.840666 4.953336 5.698100 37 H 8.528206 6.466914 6.754101 6.299296 7.053282 38 H 9.988639 8.252616 8.483744 8.258396 8.858910 39 H 8.540199 7.240227 6.881402 7.045742 7.166029 40 H 6.785556 5.114581 4.578961 4.582308 4.737112 41 H 3.852733 3.801176 2.722401 3.875239 3.838500 42 H 5.321137 6.093246 5.431090 6.189598 6.110983 43 H 4.874655 5.049287 4.694473 5.099544 5.381285 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217556 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516498 7.877231 11.756439 8.695975 29 C 6.577051 8.976824 8.524915 12.813361 9.496712 30 C 5.864424 8.200837 7.933888 12.644179 9.045524 31 C 4.513502 6.829043 6.574370 11.408200 7.713342 32 H 6.750063 7.912172 7.014556 8.774514 7.084405 33 H 5.677942 7.566259 7.154218 11.183175 8.003302 34 H 2.417685 4.136963 3.113550 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747041 2.727876 4.584582 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631273 2.673415 3.409659 40 H 3.766228 4.026578 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652583 6.843386 42 H 7.644923 10.048370 9.604957 13.828766 10.569446 43 H 6.509402 8.763862 8.638425 13.543821 9.826003 44 H 3.362189 5.082789 4.954845 9.800179 6.064188 45 H 2.556703 3.870131 3.483909 8.044568 4.413733 46 H 2.756316 4.798901 4.170231 8.520038 5.051935 47 H 2.703365 4.533286 4.421760 9.433927 5.597708 48 H 3.435156 5.727179 5.397663 10.191033 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969126 9.001197 8.951522 7.851818 6.651570 27 C 8.629576 9.523757 9.272714 8.061655 6.992807 28 C 10.015881 10.908191 10.631945 9.400234 8.358342 29 C 10.781464 11.774888 11.625483 10.447697 9.322474 30 C 10.267532 11.364182 11.378695 10.293610 9.075454 31 C 8.911664 10.034847 10.111946 9.078067 7.825090 32 H 7.842155 8.271946 7.995022 7.246025 6.760634 33 H 9.008448 9.964268 10.021281 9.128915 8.081796 34 H 5.033254 5.923273 5.770245 4.663024 3.473505 35 H 6.797715 8.063963 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177809 8.955687 8.572883 7.310723 6.345549 42 H 11.860108 12.841118 12.662305 11.464764 10.363033 43 H 11.002490 12.152007 12.249440 11.209530 9.957844 44 H 7.009831 8.164820 8.485271 7.726521 6.497998 45 H 5.332669 6.430653 6.739302 6.041348 4.860199 46 H 6.416355 7.395327 7.257581 6.091038 4.863679 47 H 6.811942 7.961174 8.093210 7.110819 5.799056 48 H 7.819024 8.911513 8.890392 7.765931 6.489637 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515591 5.422687 6.202814 6.990150 7.062973 33 H 3.023753 3.494103 3.862147 3.852096 3.419341 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101102 36 H 7.271915 8.291042 9.587808 10.018604 9.198268 37 H 8.272815 9.075215 10.448448 11.099827 10.460959 38 H 9.976794 10.542745 11.928105 12.766005 12.310989 39 H 8.078129 8.101686 9.384565 10.524637 10.513311 40 H 5.842196 6.070956 7.414479 8.425339 8.267210 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685966 4.787277 5.492700 5.259217 47 H 4.009713 4.749345 5.680522 6.003730 5.435137 48 H 2.665282 3.207411 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375210 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969358 4.922949 0.000000 35 H 2.821326 7.100269 4.720829 3.481762 0.000000 36 H 7.828064 8.716041 8.491586 5.176622 5.218849 37 H 9.081382 8.303355 9.184864 5.562233 6.814862 38 H 10.966955 9.020307 10.801449 6.945577 8.936777 39 H 9.376431 7.299157 9.407934 4.962587 8.061072 40 H 7.075014 6.415142 7.504606 2.705070 5.604127 41 H 3.371173 5.063760 4.074933 3.175280 4.530897 42 H 3.392059 7.749064 4.614314 6.934011 6.070670 43 H 2.137670 7.868334 3.948381 6.553170 4.571866 44 H 2.794453 5.162732 2.689580 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551382 3.053847 46 H 4.260979 7.304635 6.152230 2.619818 3.063715 47 H 4.434543 8.526435 6.747286 3.867970 2.518158 48 H 3.081187 7.766449 5.620254 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324950 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303757 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734809 9.995702 7.248869 5.381754 42 H 11.086741 12.184361 13.836683 11.499565 9.446320 43 H 9.712738 11.112606 13.068037 11.481103 9.189816 44 H 5.968985 7.012509 8.966035 8.252799 6.073933 45 H 4.769152 5.426124 7.242940 6.626434 4.572966 46 H 5.815109 6.862373 8.426552 6.310627 3.969440 47 H 5.433245 7.012691 8.901425 7.516264 5.117753 48 H 6.732371 8.112310 9.908608 8.019867 5.635954 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506312 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524194 6.456854 6.094371 4.759445 4.398747 47 H 4.917298 6.927239 6.016208 4.914886 4.843466 48 H 3.562546 5.190043 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595772870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051798517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3497 3327. 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 3096 1478. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003064 -0.000001945 2 9 -0.000000478 -0.000001508 -0.000000891 3 9 0.000002217 0.000002848 0.000001364 4 8 0.000000642 0.000000807 0.000000422 5 7 -0.000001947 0.000000746 0.000001029 6 7 -0.000002385 0.000001453 0.000001306 7 7 -0.000002792 0.000002350 0.000001999 8 7 0.000000404 -0.000000967 -0.000000631 9 7 0.000000058 0.000001732 0.000001147 10 6 -0.000002767 0.000002204 0.000002276 11 6 -0.000002567 0.000001033 0.000001269 12 6 -0.000001344 -0.000000198 0.000000116 13 6 0.000000102 -0.000000119 -0.000000111 14 6 0.000000820 -0.000001197 -0.000001068 15 6 0.000002321 -0.000001118 -0.000001269 16 6 0.000000451 -0.000001743 -0.000001061 17 6 -0.000000302 -0.000002709 -0.000001638 18 6 0.000000030 -0.000001466 -0.000001078 19 6 -0.000000001 0.000001236 0.000000754 20 6 -0.000000045 -0.000000773 -0.000000613 21 6 -0.000000756 -0.000001272 -0.000000622 22 6 -0.000000798 -0.000000585 -0.000000193 23 6 0.000000081 0.000000487 0.000000327 24 6 0.000000751 0.000000994 0.000000468 25 6 0.000000731 0.000000347 0.000000038 26 6 0.000000573 0.000000268 0.000000016 27 6 0.000001150 0.000001392 0.000000713 28 6 0.000001560 0.000001776 0.000000767 29 6 0.000001176 0.000001068 0.000000429 30 6 0.000000468 -0.000000051 -0.000000088 31 6 0.000000264 -0.000000450 -0.000000358 32 1 -0.000003000 0.000003072 0.000002692 33 1 -0.000002259 0.000000810 0.000001020 34 1 0.000000560 0.000000489 0.000000119 35 1 0.000000387 -0.000001966 -0.000001360 36 1 -0.000000789 -0.000003299 -0.000001988 37 1 -0.000001388 -0.000002127 -0.000001050 38 1 -0.000001342 -0.000000959 -0.000000312 39 1 0.000001360 0.000001867 0.000000899 40 1 0.000001338 0.000000671 0.000000167 41 1 0.000001512 0.000001974 0.000000951 42 1 0.000001462 0.000001389 0.000000566 43 1 0.000000221 -0.000000642 -0.000000465 44 1 -0.000001833 -0.000001042 -0.000000196 45 1 -0.000001729 -0.000000673 -0.000000092 46 1 0.000002776 -0.000000360 -0.000000847 47 1 0.000002790 -0.000001871 -0.000001837 48 1 0.000002666 -0.000000854 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000045 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= 1.11D-10 DEPred=-6.57D-12 R=-1.69D+01 Trust test=-1.69D+01 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.43242865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 -0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94219 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D12 -3.05313 0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09610 D14 -1.55950 -0.00000 0.00000 -0.00001 -0.00001 -1.55951 D15 2.58407 -0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53485 -0.00000 0.00000 -0.00001 -0.00001 0.53484 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66616 D19 -2.71537 -0.00000 0.00000 -0.00001 -0.00001 -2.71539 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00868 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 -3.13816 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-0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.569457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981727 6.703366 2 9 0 -2.019124 10.795486 2.824708 3 9 0 2.458102 9.483313 0.049519 4 8 0 1.048858 8.394398 4.501524 5 7 0 1.084612 11.154930 5.098720 6 7 0 2.103598 10.869122 5.935406 7 7 0 2.711657 12.476435 4.463103 8 7 0 -0.528919 7.361619 6.475424 9 7 0 3.815434 4.270361 11.915545 10 6 0 3.051753 11.688492 5.515757 11 6 0 1.465387 12.105468 4.226600 12 6 0 -0.144989 10.402899 5.142850 13 6 0 -0.085087 9.167216 4.201970 14 6 0 -1.387788 8.320206 4.370316 15 6 0 -1.375315 7.097888 3.445202 16 6 0 -1.519083 7.872606 5.797879 17 6 0 -2.201536 7.295842 8.059983 18 6 0 -0.887851 7.036261 7.763465 19 6 0 3.017120 4.742024 11.213145 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089566 6.420067 10.051924 22 6 0 0.857718 5.856830 10.892157 23 6 0 2.035655 5.320763 10.350530 24 6 0 2.253403 5.355794 8.965940 25 6 0 1.296622 5.918303 8.134728 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200294 9.326764 2.029627 28 6 0 1.345768 9.805281 0.735361 29 6 0 0.387840 10.604192 0.126929 30 6 0 -0.755480 10.928776 0.851344 31 6 0 -0.898597 10.448956 2.144233 32 1 0 4.022045 11.722459 5.992464 33 1 0 0.811004 12.491636 3.458156 34 1 0 0.855568 7.946885 5.349865 35 1 0 -2.243421 8.954078 4.123290 36 1 0 -2.739603 7.103064 8.977559 37 1 0 -0.985871 6.854388 10.483507 38 1 0 0.697897 5.836653 11.965255 39 1 0 3.166208 4.940392 8.551270 40 1 0 1.456561 5.940851 7.062125 41 1 0 1.970594 8.710533 2.476546 42 1 0 0.536246 10.961483 -0.886378 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973296 11.057952 4.870499 45 1 0 -0.280338 10.077087 6.175392 46 1 0 -0.495814 6.482837 3.648752 47 1 0 -2.271331 6.491211 3.599234 48 1 0 -1.345534 7.410965 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412418 3.864390 5.493196 2.824617 0.000000 6 N 5.910260 5.165142 6.057211 3.048402 1.349096 7 N 7.602421 5.281119 5.338801 4.407880 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619930 13.031492 8.923527 10.065971 10 C 7.191941 5.809733 5.924103 3.986391 2.080445 11 C 6.560659 3.977835 5.030823 3.744479 1.345030 12 C 4.052739 3.006707 5.793422 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900252 2.441304 3.831318 15 C 3.744720 3.804173 5.649425 2.945058 5.024435 16 C 1.735699 4.199168 7.173285 2.923547 4.247552 17 C 1.715163 6.299912 9.521806 4.943129 5.870299 18 C 2.541923 6.308952 8.757194 4.029348 5.287241 19 C 8.184716 11.505391 12.141617 7.890485 9.068966 20 C 3.980243 7.582669 9.428239 4.687318 5.980283 21 C 4.700862 8.666033 10.766717 6.000078 6.952111 22 C 6.075454 9.886874 11.544497 6.878661 7.853996 23 C 6.760071 10.151444 11.118278 6.680709 7.907179 24 C 6.290422 9.249836 9.827557 5.533087 7.067633 25 C 4.973109 7.935829 8.912291 4.403703 6.056777 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574200 28 C 7.602110 4.082693 1.345856 4.032708 4.574785 29 C 7.847050 3.620509 2.355493 4.945423 5.050496 30 C 6.924631 2.347068 3.613778 4.796094 4.634359 31 C 5.592082 1.355991 4.072803 3.683832 3.627743 32 H 7.984315 6.884016 6.540511 4.705181 3.122399 33 H 6.735191 3.359733 4.835468 4.234684 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243398 3.360864 4.107435 36 H 2.451462 7.211840 10.601492 6.004571 6.788787 37 H 4.427231 8.675083 11.297801 6.503528 7.195658 38 H 6.777358 10.748108 12.584960 7.897627 8.693844 39 H 7.115857 9.693468 9.665368 5.728331 7.407673 40 H 4.910991 7.321446 7.920149 3.569704 5.583898 41 H 6.562219 4.515097 2.593322 2.247236 3.692673 42 H 8.885880 4.508840 2.598926 5.990174 6.013279 43 H 7.365884 2.559652 4.513849 5.766150 5.371841 44 H 4.112577 2.312553 6.123383 3.364487 2.072794 45 H 3.470344 3.842728 6.736315 2.720302 2.045497 46 H 4.222263 4.647414 5.539219 2.601402 5.140876 47 H 3.518834 4.380671 6.627269 3.931908 5.938105 48 H 4.645730 3.477143 4.927382 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380604 0.000000 9 N 9.068411 11.139877 7.617361 0.000000 10 C 1.321541 1.358160 5.697719 9.826960 0.000000 11 C 2.203607 1.321642 5.615921 11.226375 2.086229 12 C 2.429331 3.594722 3.342535 9.958030 3.465684 13 C 3.269805 4.340610 2.936964 9.934409 4.233514 14 C 4.597418 5.838518 2.467392 10.020242 5.689193 15 C 5.703170 6.831415 3.157243 10.328867 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984675 7.994720 2.304951 7.760336 7.305170 18 C 5.194361 7.310564 1.376132 6.856446 6.497379 19 C 8.138205 10.270223 6.471682 1.163244 8.984144 20 C 5.559813 7.790015 2.454844 5.389724 6.779432 21 C 6.445912 8.704100 3.724366 4.831495 7.628958 22 C 7.158538 9.412172 4.867719 3.508887 8.229687 23 C 7.090995 9.290985 5.075291 2.592341 8.059494 24 C 6.293120 8.437361 4.238788 3.509740 7.255631 25 C 5.477118 7.648022 2.858155 4.832671 6.575300 26 C 3.964587 4.233875 4.395561 11.256474 4.548126 27 C 4.295339 4.257517 5.159175 11.407784 4.599866 28 C 5.361579 4.785058 6.514159 12.717355 5.413784 29 C 6.062377 5.263823 7.187358 13.814386 6.108323 30 C 5.833144 5.240333 6.663799 13.698331 6.068685 31 C 4.854144 4.745711 5.331748 12.485018 5.339373 32 H 2.100447 2.150474 6.321507 9.521520 1.081605 33 H 3.231117 2.150031 6.100522 12.171417 3.146382 34 H 3.231084 4.974759 1.877825 8.086148 4.341701 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847954 8.886487 3.348829 7.721689 8.157820 37 H 6.807946 9.029085 4.065811 5.637415 8.021814 38 H 7.978773 10.218817 5.828279 3.489238 9.021124 39 H 6.566713 8.585550 4.881132 3.491243 7.400290 40 H 5.096665 7.144510 2.510962 5.648938 6.162082 41 H 4.079326 4.321759 4.904912 10.593075 4.390210 42 H 7.000133 5.970297 8.263760 14.812610 6.916911 43 H 6.638030 5.933155 7.425975 14.616241 6.853806 44 H 3.261435 3.969501 4.054150 10.892016 4.124919 45 H 2.523502 4.200100 2.743279 9.134701 3.759598 46 H 5.587953 6.846477 2.960309 9.582368 6.570371 47 H 6.615421 7.835773 3.473626 10.542386 7.682449 48 H 6.030456 6.810517 4.158383 11.272831 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160563 4.732109 4.781805 3.914735 4.692338 18 C 6.613925 4.330557 4.227251 3.662228 4.346127 19 C 10.268398 8.882169 8.852264 8.889933 9.229546 20 C 7.312351 5.297717 5.226338 4.916487 5.464770 21 C 8.287102 6.321791 6.462879 6.129974 6.764715 22 C 9.156658 7.397750 7.523705 7.324270 7.872979 23 C 9.157507 7.596265 7.556291 7.515290 7.904204 24 C 8.284951 6.770641 6.533826 6.570067 6.832352 25 C 7.320037 5.580428 5.284991 5.210181 5.524701 26 C 3.187385 2.502704 1.520221 2.534738 3.001853 27 C 3.552205 3.558091 2.529177 3.631825 3.688564 28 C 4.182573 4.690998 3.804189 4.784421 4.698672 29 C 4.496915 5.048156 4.346782 5.135735 5.139437 30 C 4.208231 4.366493 3.844374 4.425790 4.667762 31 C 3.559313 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157874 6.593404 7.550278 33 H 1.080671 2.848673 3.522500 4.802869 5.820024 34 H 4.350565 2.660071 1.921380 2.476193 3.053748 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079455 5.685590 5.840670 4.953335 5.698094 37 H 8.528270 6.466965 6.754132 6.299307 7.053276 38 H 9.988687 8.252653 8.483767 8.258403 8.858906 39 H 8.540133 7.240189 6.881379 7.045737 7.166042 40 H 6.785483 5.114533 4.578929 4.582302 4.737129 41 H 3.852727 3.801180 2.722402 3.875236 3.838493 42 H 5.321142 6.093249 5.431090 6.189595 6.110976 43 H 4.874660 5.049288 4.694473 5.099544 5.381282 44 H 2.731130 1.090579 2.193338 2.813759 4.227907 45 H 3.310540 1.091154 2.181830 2.751613 4.186710 46 H 5.982825 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769079 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204965 6.706514 27 C 4.869221 7.215420 6.517949 10.423900 7.311293 28 C 6.129575 8.516499 7.877232 11.756443 8.695977 29 C 6.577050 8.976825 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933891 12.644182 9.045527 31 C 4.513503 6.829047 6.574373 11.408203 7.713345 32 H 6.750061 7.912176 7.014555 8.774500 7.084400 33 H 5.677944 7.566273 7.154224 11.183170 8.003304 34 H 2.417685 4.136966 3.113554 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824541 2.747033 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175030 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026586 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239023 9.652587 6.843387 42 H 7.644922 10.048371 9.604958 13.828769 10.569448 43 H 6.509403 8.763865 8.638428 13.543824 9.826005 44 H 3.362194 5.082801 4.954852 9.800180 6.064193 45 H 2.556705 3.870143 3.483916 8.044568 4.413737 46 H 2.756317 4.798898 4.170232 8.520046 5.051938 47 H 2.703362 4.533275 4.421755 9.433929 5.597705 48 H 3.435156 5.727175 5.397663 10.191040 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969143 9.001213 8.951525 7.851806 6.651557 27 C 8.629593 9.523773 9.272718 8.061642 6.992792 28 C 10.015898 10.908207 10.631948 9.400222 8.358328 29 C 10.781481 11.774904 11.625486 10.447685 9.322461 30 C 10.267549 11.364197 11.378698 10.293599 9.075441 31 C 8.911681 10.034862 10.111949 9.078056 7.825077 32 H 7.842189 8.271974 7.995010 7.245970 6.760580 33 H 9.008482 9.964297 10.021277 9.128879 8.081760 34 H 5.033271 5.923288 5.770249 4.663013 3.473490 35 H 6.797720 8.063968 8.383912 7.524648 6.151379 36 H 2.939973 4.261397 5.278706 5.289915 4.290121 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177826 8.955703 8.572886 7.310710 6.345534 42 H 11.860125 12.841134 12.662308 11.464752 10.363020 43 H 11.002507 12.152022 12.249442 11.209519 9.957832 44 H 7.009859 8.164843 8.485273 7.726502 6.497977 45 H 5.332700 6.430678 6.739304 6.041325 4.860173 46 H 6.416353 7.395327 7.257588 6.091052 4.863692 47 H 6.811928 7.961163 8.093211 7.110831 5.799070 48 H 7.819024 8.911514 8.890397 7.765940 6.489646 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515600 5.422703 6.202835 6.990169 7.062987 33 H 3.023742 3.494089 3.862136 3.852089 3.419338 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761175 4.047407 5.008482 5.061355 4.101102 36 H 7.271918 8.291043 9.587808 10.018605 9.198271 37 H 8.272845 9.075244 10.448477 11.099857 10.460989 38 H 9.976817 10.542769 11.928130 12.766030 12.311013 39 H 8.078107 8.101661 9.384540 10.524613 10.513289 40 H 5.842166 6.070923 7.414448 8.425310 8.267183 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903734 4.955809 4.027125 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685955 4.787265 5.492690 5.259210 47 H 4.009711 4.749338 5.680514 6.003724 5.435135 48 H 2.665280 3.207406 3.967525 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375219 0.000000 33 H 2.970130 4.162347 0.000000 34 H 4.428717 4.969353 4.922937 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828068 8.716047 8.491603 5.176626 5.218848 37 H 9.081412 8.303421 9.184927 5.562260 6.814873 38 H 10.966979 9.020361 10.801496 6.945598 8.936784 39 H 9.376410 7.299067 9.407874 4.962565 8.061065 40 H 7.074987 6.415050 7.504539 2.705032 5.604119 41 H 3.371173 5.063776 4.074917 3.175279 4.530895 42 H 3.392059 7.749087 4.614308 6.934010 6.070668 43 H 2.137670 7.868347 3.948382 6.553170 4.571866 44 H 2.794456 5.162732 2.689588 3.640505 2.568624 45 H 4.095214 4.609904 3.795319 2.551380 3.053845 46 H 4.260975 7.304633 6.152216 2.619820 3.063714 47 H 4.434543 8.526434 6.747280 3.867970 2.518159 48 H 3.081184 7.766454 5.620244 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324930 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303768 4.963535 4.307103 0.000000 40 H 4.756829 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734837 9.995726 7.248843 5.381719 42 H 11.086742 12.184390 13.836708 11.499541 9.446292 43 H 9.712741 11.112636 13.068061 11.481082 9.189791 44 H 5.968997 7.012559 8.966071 8.252764 6.073891 45 H 4.769165 5.426179 7.242979 6.626396 4.572916 46 H 5.815106 6.862367 8.426549 6.310645 3.969463 47 H 5.433233 7.012669 8.901408 7.516285 5.117782 48 H 6.732365 8.112308 9.908607 8.019879 5.635968 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461824 5.952281 4.506314 0.000000 45 H 4.540443 7.163628 6.065946 1.773424 0.000000 46 H 3.524182 6.456843 6.094366 4.759446 4.398747 47 H 4.917291 6.927232 6.016207 4.914889 4.843464 48 H 3.562541 5.190034 4.588577 4.421628 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593084812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049110628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000029 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 124. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 124. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1358 730. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 -0.000003154 -0.000001975 2 9 -0.000000470 -0.000001528 -0.000000878 3 9 0.000002182 0.000002875 0.000001376 4 8 0.000000637 0.000000785 0.000000283 5 7 -0.000002221 0.000000625 0.000000798 6 7 -0.000002128 0.000001402 0.000001589 7 7 -0.000002867 0.000002086 0.000002211 8 7 0.000000482 -0.000000897 -0.000000810 9 7 -0.000000020 0.000001805 0.000001074 10 6 -0.000002756 0.000002473 0.000001919 11 6 -0.000002103 0.000001453 0.000001408 12 6 -0.000001572 -0.000000589 0.000000071 13 6 0.000000270 -0.000000093 -0.000000111 14 6 0.000000723 -0.000001391 -0.000000919 15 6 0.000002407 -0.000001022 -0.000001168 16 6 0.000000298 -0.000001545 -0.000001260 17 6 -0.000000596 -0.000002620 -0.000001653 18 6 -0.000000088 -0.000001480 -0.000000923 19 6 0.000000096 0.000001135 0.000000822 20 6 0.000000036 -0.000000861 -0.000000372 21 6 -0.000000783 -0.000001201 -0.000000614 22 6 -0.000000608 -0.000000638 -0.000000273 23 6 -0.000000096 0.000000588 0.000000347 24 6 0.000000768 0.000000953 0.000000516 25 6 0.000000810 0.000000242 0.000000018 26 6 0.000000462 0.000000321 0.000000136 27 6 0.000001336 0.000001411 0.000000540 28 6 0.000001533 0.000001761 0.000000860 29 6 0.000001183 0.000001084 0.000000436 30 6 0.000000583 -0.000000067 -0.000000225 31 6 0.000000131 -0.000000388 -0.000000277 32 1 -0.000003105 0.000003055 0.000002644 33 1 -0.000002348 0.000000770 0.000001009 34 1 0.000000540 0.000000441 0.000000283 35 1 0.000000358 -0.000001940 -0.000001358 36 1 -0.000000680 -0.000003336 -0.000001991 37 1 -0.000001368 -0.000002048 -0.000001074 38 1 -0.000001321 -0.000000902 -0.000000313 39 1 0.000001326 0.000001808 0.000000894 40 1 0.000001290 0.000000647 0.000000079 41 1 0.000001508 0.000001973 0.000000953 42 1 0.000001448 0.000001387 0.000000598 43 1 0.000000216 -0.000000648 -0.000000469 44 1 -0.000001860 -0.000000959 -0.000000327 45 1 -0.000001740 -0.000000645 0.000000020 46 1 0.000002741 -0.000000372 -0.000000867 47 1 0.000002769 -0.000001899 -0.000001859 48 1 0.000002666 -0.000000858 -0.000001167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000001388 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 0.000000060 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= -4.87D-11 DEPred=-1.57D-11 R= 3.10D+00 Trust test= 3.10D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-7.20471403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 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 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.530908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995846 7.981727 6.703364 2 9 0 -2.019129 10.795471 2.824703 3 9 0 2.458122 9.483341 0.049534 4 8 0 1.048859 8.394393 4.501525 5 7 0 1.084601 11.154930 5.098722 6 7 0 2.103593 10.869119 5.935400 7 7 0 2.711632 12.476456 4.463114 8 7 0 -0.528919 7.361610 6.475419 9 7 0 3.815433 4.270353 11.915539 10 6 0 3.051740 11.688502 5.515756 11 6 0 1.465364 12.105482 4.226613 12 6 0 -0.144996 10.402891 5.142850 13 6 0 -0.085087 9.167209 4.201969 14 6 0 -1.387787 8.320196 4.370311 15 6 0 -1.375307 7.097878 3.445198 16 6 0 -1.519083 7.872598 5.797874 17 6 0 -2.201533 7.295847 8.059984 18 6 0 -0.887850 7.036260 7.763463 19 6 0 3.017119 4.742017 11.213140 20 6 0 0.112479 6.452948 8.663844 21 6 0 -0.089538 6.420121 10.051927 22 6 0 0.857746 5.856883 10.892160 23 6 0 2.035653 5.320758 10.350526 24 6 0 2.253375 5.355733 8.965930 25 6 0 1.296595 5.918246 8.134718 26 6 0 0.059700 9.645613 2.766268 27 6 0 1.200305 9.326774 2.029634 28 6 0 1.345783 9.805298 0.735371 29 6 0 0.387852 10.604204 0.126937 30 6 0 -0.755474 10.928777 0.851346 31 6 0 -0.898596 10.448951 2.144232 32 1 0 4.022033 11.722471 5.992457 33 1 0 0.810973 12.491654 3.458177 34 1 0 0.855568 7.946879 5.349865 35 1 0 -2.243422 8.954064 4.123283 36 1 0 -2.739597 7.103072 8.977562 37 1 0 -0.985818 6.854490 10.483512 38 1 0 0.697948 5.836750 11.965262 39 1 0 3.166157 4.940286 8.551256 40 1 0 1.456511 5.940753 7.062111 41 1 0 1.970606 8.710547 2.476555 42 1 0 0.536262 10.961501 -0.886368 43 1 0 -1.537080 11.549957 0.426746 44 1 0 -0.973305 11.057941 4.870496 45 1 0 -0.280347 10.077079 6.175393 46 1 0 -0.495806 6.482828 3.648753 47 1 0 -2.271323 6.491200 3.599224 48 1 0 -1.345519 7.410955 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890311 0.000000 3 F 8.733503 5.428538 0.000000 4 O 4.623638 4.241398 4.795003 0.000000 5 N 5.412406 3.864390 5.493184 2.824621 0.000000 6 N 5.910252 5.165142 6.057185 3.048398 1.349096 7 N 7.602408 5.281116 5.338791 4.407893 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346034 9 N 9.345298 12.619928 13.031485 8.923522 10.065974 10 C 7.191932 5.809731 5.924078 3.986396 2.080445 11 C 6.560644 3.977834 5.030823 3.744494 1.345030 12 C 4.052726 3.006709 5.793416 2.422943 1.442018 13 C 4.016822 2.878996 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900258 2.441304 3.831318 15 C 3.744727 3.804171 5.649438 2.945056 5.024436 16 C 1.735699 4.199164 7.173289 2.923545 4.247550 17 C 1.715163 6.299905 9.521808 4.943124 5.870286 18 C 2.541922 6.308947 8.757194 4.029343 5.287234 19 C 8.184714 11.505389 12.141612 7.890480 9.068968 20 C 3.980243 7.582666 9.428237 4.687314 5.980279 21 C 4.700863 8.666012 10.766696 6.000055 6.952068 22 C 6.075455 9.886856 11.544477 6.878641 7.853960 23 C 6.760069 10.151441 11.118274 6.680704 7.907180 24 C 6.290419 9.249849 9.827573 5.533103 7.067673 25 C 4.973106 7.935844 8.912309 4.403723 6.056820 26 C 5.254103 2.376366 3.627590 2.356926 2.961216 27 C 6.423440 3.626839 2.351045 2.646226 3.574191 28 C 7.602111 4.082693 1.345856 4.032708 4.574774 29 C 7.847050 3.620508 2.355493 4.945424 5.050486 30 C 6.924629 2.347068 3.613778 4.796094 4.634352 31 C 5.592078 1.355991 4.072803 3.683832 3.627738 32 H 7.984309 6.884013 6.540478 4.705183 3.122399 33 H 6.735172 3.359732 4.835483 4.234703 2.133798 34 H 4.082471 4.770200 5.746513 0.978423 3.226006 35 H 2.858042 2.264375 6.243403 3.360864 4.107435 36 H 2.451464 7.211834 10.601493 6.004566 6.788772 37 H 4.427234 8.675046 11.297765 6.503491 7.195581 38 H 6.777360 10.748081 12.584928 7.897598 8.693785 39 H 7.115852 9.693492 9.665399 5.728362 7.407743 40 H 4.910984 7.321475 7.920189 3.569753 5.583982 41 H 6.562220 4.515097 2.593322 2.247236 3.692665 42 H 8.885880 4.508840 2.598926 5.990174 6.013268 43 H 7.365881 2.559652 4.513849 5.766150 5.371835 44 H 4.112562 2.312554 6.123376 3.364487 2.072793 45 H 3.470330 3.842729 6.736311 2.720304 2.045498 46 H 4.222268 4.647415 5.539237 2.601402 5.140878 47 H 3.518848 4.380666 6.627282 3.931908 5.938105 48 H 4.645738 3.477142 4.927393 3.335224 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418638 6.380611 0.000000 9 N 9.068417 11.139889 7.617359 0.000000 10 C 1.321541 1.358160 5.697725 9.826972 0.000000 11 C 2.203607 1.321642 5.615926 11.226382 2.086229 12 C 2.429332 3.594723 3.342533 9.958029 3.465685 13 C 3.269801 4.340615 2.936963 9.934405 4.233513 14 C 4.597417 5.838522 2.467392 10.020239 5.689194 15 C 5.703167 6.831421 3.157241 10.328860 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960968 17 C 5.984667 7.994708 2.304952 7.760334 7.305162 18 C 5.194358 7.310561 1.376132 6.856445 6.497377 19 C 8.138210 10.270234 6.471681 1.163244 8.984155 20 C 5.559812 7.790017 2.454844 5.389723 6.779435 21 C 6.445867 8.704054 3.724360 4.831495 7.628912 22 C 7.158500 9.412134 4.867714 3.508887 8.229648 23 C 7.090999 9.290994 5.075289 2.592341 8.059503 24 C 6.293169 8.437419 4.238790 3.509739 7.255691 25 C 5.477171 7.648080 2.858159 4.832670 6.575360 26 C 3.964576 4.233875 4.395560 11.256470 4.548119 27 C 4.295319 4.257514 5.159176 11.407778 4.599850 28 C 5.361557 4.785049 6.514160 12.717348 5.413763 29 C 6.062358 5.263811 7.187358 13.814381 6.108303 30 C 5.833131 5.240324 6.663798 13.698327 6.068671 31 C 4.854135 4.745707 5.331746 12.485014 5.339364 32 H 2.100447 2.150474 6.321513 9.521535 1.081604 33 H 3.231117 2.150031 6.100526 12.171423 3.146382 34 H 3.231084 4.974773 1.877823 8.086143 4.341708 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847945 8.886472 3.348828 7.721685 8.157809 37 H 6.807866 9.028999 4.065801 5.637417 8.021730 38 H 7.978710 10.218750 5.828273 3.489238 9.021057 39 H 6.566796 8.585648 4.881137 3.491242 7.400390 40 H 5.096763 7.144615 2.510971 5.648939 6.162190 41 H 4.079305 4.321759 4.904913 10.593069 4.390194 42 H 7.000112 5.970283 8.263761 14.812604 6.916889 43 H 6.638019 5.933145 7.425974 14.616237 6.853793 44 H 3.261437 3.969497 4.054148 10.892015 4.124919 45 H 2.523508 4.200100 2.743279 9.134701 3.759602 46 H 5.587950 6.846489 2.960304 9.582358 6.570375 47 H 6.615420 7.835779 3.473627 10.542384 7.682450 48 H 6.030448 6.810521 4.158380 11.272822 6.881263 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322342 1.554270 0.000000 14 C 4.742311 2.545381 1.562945 0.000000 15 C 5.810002 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952889 2.505848 1.501838 2.481118 17 C 7.160548 4.732096 4.781800 3.914736 4.692344 18 C 6.613920 4.330549 4.227246 3.662227 4.346128 19 C 10.268404 8.882167 8.852261 8.889930 9.229540 20 C 7.312350 5.297711 5.226334 4.916486 5.464769 21 C 8.287058 6.321753 6.462856 6.129966 6.764719 22 C 9.156621 7.397719 7.523686 7.324264 7.872981 23 C 9.157512 7.596262 7.556287 7.515287 7.904198 24 C 8.284999 6.770667 6.533841 6.570069 6.832340 25 C 7.320087 5.580457 5.285009 5.210185 5.524689 26 C 3.187390 2.502701 1.520221 2.534739 3.001857 27 C 3.552210 3.558086 2.529177 3.631830 3.688573 28 C 4.182573 4.690993 3.804189 4.784425 4.698682 29 C 4.496912 5.048152 4.346782 5.135739 5.139446 30 C 4.208227 4.366491 3.844374 4.425792 4.667767 31 C 3.559313 3.092207 2.557135 3.118707 3.626218 32 H 3.130729 4.452781 5.157872 6.593405 7.550276 33 H 1.080671 2.848672 3.522511 4.802874 5.820035 34 H 4.350578 2.660072 1.921381 2.476194 3.053746 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079438 5.685576 5.840665 4.953336 5.698102 37 H 8.528189 6.466901 6.754093 6.299294 7.053284 38 H 9.988625 8.252606 8.483738 8.258394 8.858912 39 H 8.540215 7.240236 6.881407 7.045743 7.166026 40 H 6.785574 5.114593 4.578969 4.582310 4.737108 41 H 3.852734 3.801175 2.722401 3.875241 3.838503 42 H 5.321137 6.093245 5.431090 6.189599 6.110986 43 H 4.874655 5.049287 4.694473 5.099545 5.381286 44 H 2.731123 1.090579 2.193336 2.813757 4.227905 45 H 3.310539 1.091154 2.181832 2.751614 4.186710 46 H 5.982838 4.209785 2.771397 2.166148 1.092356 47 H 6.773228 4.712258 3.507700 2.172657 1.092990 48 H 5.769086 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717017 3.032368 2.500799 3.716956 1.403090 22 C 5.971949 4.410332 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942770 3.759971 2.451511 2.424577 25 C 4.148298 3.760354 2.481850 3.717579 1.402858 26 C 3.850555 6.217556 5.716514 10.204961 6.706511 27 C 4.869223 7.215420 6.517948 10.423895 7.311291 28 C 6.129578 8.516498 7.877231 11.756438 8.695974 29 C 6.577051 8.976824 8.524915 12.813360 9.496712 30 C 5.864424 8.200837 7.933888 12.644178 9.045524 31 C 4.513502 6.829043 6.574369 11.408199 7.713342 32 H 6.750063 7.912170 7.014555 8.774515 7.084405 33 H 5.677942 7.566256 7.154216 11.183175 8.003301 34 H 2.417685 4.136962 3.113549 7.022922 3.710318 35 H 2.120965 4.271891 4.332028 9.781651 5.694080 36 H 3.491739 1.081029 2.215280 6.611517 2.942009 37 H 4.824533 2.747044 2.727876 4.584583 2.163027 38 H 6.862694 5.078105 4.648515 2.672579 3.409081 39 H 6.175034 5.882356 4.631273 2.673415 3.409659 40 H 3.766229 4.026576 2.681055 4.593855 2.152745 41 H 4.889913 7.112158 6.239022 9.652581 6.843385 42 H 7.644924 10.048371 9.604957 13.828765 10.569446 43 H 6.509402 8.763862 8.638425 13.543820 9.826002 44 H 3.362189 5.082787 4.954844 9.800179 6.064187 45 H 2.556702 3.870128 3.483907 8.044568 4.413732 46 H 2.756316 4.798902 4.170231 8.520036 5.051934 47 H 2.703366 4.533288 4.421762 9.433927 5.597709 48 H 3.435156 5.727181 5.397663 10.191032 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969121 9.001193 8.951521 7.851821 6.651574 27 C 8.629571 9.523752 9.272713 8.061658 6.992810 28 C 10.015876 10.908186 10.631944 9.400237 8.358346 29 C 10.781460 11.774884 11.625482 10.447699 9.322477 30 C 10.267528 11.364177 11.378694 10.293612 9.075457 31 C 8.911660 10.034843 10.111945 9.078069 7.825093 32 H 7.842144 8.271936 7.995023 7.246037 6.760646 33 H 9.008438 9.964260 10.021280 9.128923 8.081805 34 H 5.033249 5.923269 5.770244 4.663027 3.473509 35 H 6.797713 8.063961 8.383910 7.524653 6.151384 36 H 2.939982 4.261402 5.278701 5.289905 4.290109 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177805 8.955683 8.572882 7.310726 6.345553 42 H 11.860103 12.841114 12.662304 11.464767 10.363037 43 H 11.002486 12.152003 12.249439 11.209532 9.957847 44 H 7.009824 8.164814 8.485271 7.726527 6.498004 45 H 5.332660 6.430646 6.739302 6.041354 4.860206 46 H 6.416356 7.395327 7.257579 6.091035 4.863676 47 H 6.811946 7.961177 8.093210 7.110816 5.799054 48 H 7.819024 8.911513 8.890390 7.765929 6.489635 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515589 5.422683 6.202808 6.990145 7.062970 33 H 3.023756 3.494107 3.862151 3.852099 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761177 4.047410 5.008486 5.061358 4.101103 36 H 7.271915 8.291042 9.587808 10.018604 9.198268 37 H 8.272807 9.075207 10.448440 11.099819 10.460951 38 H 9.976787 10.542738 11.928098 12.765999 12.310983 39 H 8.078135 8.101692 9.384571 10.524643 10.513317 40 H 5.842203 6.070964 7.414487 8.425346 8.267216 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736703 3.973917 4.903727 4.955803 4.027120 45 H 3.453104 4.465714 5.684365 6.108041 5.412634 46 H 3.330251 3.685969 4.787280 5.492702 5.259218 47 H 4.009714 4.749347 5.680525 6.003732 5.435138 48 H 2.665283 3.207413 3.967536 4.284920 3.887971 31 32 33 34 35 31 C 0.000000 32 H 6.375209 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969358 4.922952 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828064 8.716039 8.491582 5.176621 5.218849 37 H 9.081374 8.303336 9.184847 5.562225 6.814859 38 H 10.966949 9.020291 10.801436 6.945571 8.936775 39 H 9.376437 7.299178 9.407949 4.962592 8.061074 40 H 7.075020 6.415164 7.504623 2.705080 5.604129 41 H 3.371173 5.063754 4.074936 3.175281 4.530898 42 H 3.392059 7.749059 4.614316 6.934011 6.070671 43 H 2.137671 7.868332 3.948382 6.553170 4.571866 44 H 2.794452 5.162732 2.689577 3.640505 2.568622 45 H 4.095214 4.609908 3.795314 2.551383 3.053847 46 H 4.260980 7.304635 6.152234 2.619817 3.063715 47 H 4.434543 8.526435 6.747288 3.867971 2.518158 48 H 3.081187 7.766448 5.620257 3.720712 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324956 0.000000 38 H 4.727223 2.463015 0.000000 39 H 6.303754 4.963536 4.307103 0.000000 40 H 4.756812 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734801 9.995695 7.248876 5.381763 42 H 11.086741 12.184353 13.836676 11.499571 9.446327 43 H 9.712738 11.112599 13.068031 11.481109 9.189822 44 H 5.968983 7.012497 8.966026 8.252808 6.073944 45 H 4.769149 5.426110 7.242930 6.626444 4.572980 46 H 5.815110 6.862375 8.426553 6.310622 3.969434 47 H 5.433248 7.012698 8.901430 7.516259 5.117746 48 H 6.732373 8.112311 9.908608 8.019864 5.635951 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461818 5.952275 4.506311 0.000000 45 H 4.540440 7.163624 6.065945 1.773425 0.000000 46 H 3.524197 6.456857 6.094373 4.759445 4.398747 47 H 4.917301 6.927241 6.016208 4.914886 4.843466 48 H 3.562548 5.190045 4.588582 4.421625 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596525137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052550748 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000038 0.000009 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3497 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000350 -0.000003055 -0.000001929 2 9 -0.000000513 -0.000001498 -0.000000866 3 9 0.000002209 0.000002846 0.000001379 4 8 0.000000670 0.000000800 0.000000475 5 7 -0.000001990 0.000000746 0.000001071 6 7 -0.000002373 0.000001410 0.000001353 7 7 -0.000002822 0.000002272 0.000002076 8 7 0.000000447 -0.000000979 -0.000000667 9 7 0.000000109 0.000001693 0.000001192 10 6 -0.000002730 0.000002298 0.000002198 11 6 -0.000002556 0.000001064 0.000001160 12 6 -0.000001310 -0.000000105 0.000000120 13 6 0.000000010 -0.000000197 -0.000000085 14 6 0.000000866 -0.000001126 -0.000001099 15 6 0.000002278 -0.000001145 -0.000001295 16 6 0.000000379 -0.000001757 -0.000001070 17 6 -0.000000262 -0.000002709 -0.000001663 18 6 0.000000012 -0.000001502 -0.000000958 19 6 -0.000000107 0.000001315 0.000000668 20 6 -0.000000044 -0.000000752 -0.000000661 21 6 -0.000000764 -0.000001285 -0.000000608 22 6 -0.000000853 -0.000000561 -0.000000184 23 6 0.000000192 0.000000422 0.000000351 24 6 0.000000755 0.000000988 0.000000495 25 6 0.000000712 0.000000378 0.000000020 26 6 0.000000608 0.000000244 -0.000000007 27 6 0.000001141 0.000001380 0.000000723 28 6 0.000001554 0.000001801 0.000000723 29 6 0.000001196 0.000001047 0.000000447 30 6 0.000000451 -0.000000046 -0.000000070 31 6 0.000000290 -0.000000447 -0.000000426 32 1 -0.000003011 0.000003050 0.000002710 33 1 -0.000002257 0.000000813 0.000001032 34 1 0.000000574 0.000000504 0.000000064 35 1 0.000000403 -0.000001975 -0.000001358 36 1 -0.000000805 -0.000003284 -0.000001999 37 1 -0.000001373 -0.000002136 -0.000001051 38 1 -0.000001343 -0.000000950 -0.000000310 39 1 0.000001357 0.000001864 0.000000887 40 1 0.000001343 0.000000658 0.000000178 41 1 0.000001511 0.000001975 0.000000957 42 1 0.000001465 0.000001389 0.000000564 43 1 0.000000218 -0.000000640 -0.000000460 44 1 -0.000001837 -0.000001054 -0.000000160 45 1 -0.000001724 -0.000000685 -0.000000108 46 1 0.000002797 -0.000000361 -0.000000840 47 1 0.000002807 -0.000001856 -0.000001832 48 1 0.000002668 -0.000000851 -0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000001389 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 0.000000048 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= -7.73D-12 DEPred=-2.53D-11 R= 3.05D-01 Trust test= 3.05D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-4.69910243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882633D-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 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 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2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000027 0.000004 NO Predicted change in Energy=-1.679720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981728 6.703366 2 9 0 -2.019125 10.795483 2.824707 3 9 0 2.458106 9.483319 0.049522 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084610 11.154930 5.098720 6 7 0 2.103596 10.869122 5.935405 7 7 0 2.711652 12.476439 4.463105 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270358 11.915543 10 6 0 3.051750 11.688495 5.515757 11 6 0 1.465382 12.105471 4.226602 12 6 0 -0.144990 10.402898 5.142850 13 6 0 -0.085087 9.167215 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375313 7.097886 3.445202 16 6 0 -1.519083 7.872605 5.797878 17 6 0 -2.201535 7.295844 8.059984 18 6 0 -0.887851 7.036261 7.763465 19 6 0 3.017120 4.742022 11.213144 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089561 6.420077 10.051925 22 6 0 0.857724 5.856839 10.892158 23 6 0 2.035655 5.320761 10.350529 24 6 0 2.253398 5.355781 8.965937 25 6 0 1.296617 5.918292 8.134726 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200297 9.326766 2.029628 28 6 0 1.345771 9.805285 0.735363 29 6 0 0.387842 10.604194 0.126930 30 6 0 -0.755479 10.928776 0.851344 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022042 11.722462 5.992463 33 1 0 0.810997 12.491639 3.458159 34 1 0 0.855568 7.946884 5.349865 35 1 0 -2.243421 8.954075 4.123289 36 1 0 -2.739602 7.103068 8.977560 37 1 0 -0.985860 6.854407 10.483509 38 1 0 0.697907 5.836670 11.965256 39 1 0 3.166198 4.940371 8.551267 40 1 0 1.456551 5.940833 7.062122 41 1 0 1.970597 8.710536 2.476549 42 1 0 0.536250 10.961487 -0.886376 43 1 0 -1.537083 11.549959 0.426745 44 1 0 -0.973298 11.057950 4.870498 45 1 0 -0.280340 10.077086 6.175392 46 1 0 -0.495812 6.482836 3.648752 47 1 0 -2.271329 6.491209 3.599233 48 1 0 -1.345531 7.410963 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412415 3.864390 5.493194 2.824617 0.000000 6 N 5.910257 5.165143 6.057206 3.048401 1.349096 7 N 7.602417 5.281118 5.338798 4.407882 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346034 9 N 9.345299 12.619930 13.031491 8.923526 10.065972 10 C 7.191938 5.809733 5.924098 3.986392 2.080445 11 C 6.560655 3.977835 5.030822 3.744481 1.345030 12 C 4.052735 3.006708 5.793421 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900253 2.441304 3.831318 15 C 3.744722 3.804173 5.649428 2.945058 5.024435 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299910 9.521807 4.943128 5.870296 18 C 2.541923 6.308951 8.757194 4.029347 5.287239 19 C 8.184716 11.505391 12.141616 7.890484 9.068967 20 C 3.980243 7.582669 9.428238 4.687318 5.980282 21 C 4.700862 8.666030 10.766713 6.000074 6.952104 22 C 6.075454 9.886871 11.544493 6.878658 7.853990 23 C 6.760071 10.151444 11.118277 6.680708 7.907180 24 C 6.290422 9.249839 9.827560 5.533090 7.067642 25 C 4.973109 7.935832 8.912294 4.403707 6.056786 26 C 5.254105 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574783 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984313 6.884015 6.540505 4.705182 3.122399 33 H 6.735186 3.359733 4.835470 4.234688 2.133798 34 H 4.082473 4.770199 5.746511 0.978423 3.226003 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788783 37 H 4.427232 8.675077 11.297794 6.503521 7.195644 38 H 6.777358 10.748103 12.584954 7.897622 8.693833 39 H 7.115856 9.693472 9.665373 5.728337 7.407687 40 H 4.910990 7.321451 7.920157 3.569714 5.583914 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013277 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112572 2.312554 6.123382 3.364487 2.072794 45 H 3.470340 3.842728 6.736314 2.720302 2.045497 46 H 4.222265 4.647414 5.539223 2.601402 5.140876 47 H 3.518838 4.380670 6.627272 3.931908 5.938105 48 H 4.645732 3.477143 4.927384 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418637 6.380606 0.000000 9 N 9.068413 11.139880 7.617361 0.000000 10 C 1.321541 1.358160 5.697721 9.826964 0.000000 11 C 2.203607 1.321642 5.615923 11.226377 2.086229 12 C 2.429331 3.594722 3.342535 9.958031 3.465685 13 C 3.269804 4.340611 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703170 6.831416 3.157243 10.328865 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960967 17 C 5.984672 7.994717 2.304952 7.760336 7.305167 18 C 5.194361 7.310563 1.376132 6.856446 6.497378 19 C 8.138207 10.270226 6.471682 1.163244 8.984147 20 C 5.559813 7.790016 2.454844 5.389724 6.779433 21 C 6.445904 8.704092 3.724365 4.831495 7.628950 22 C 7.158532 9.412166 4.867718 3.508887 8.229680 23 C 7.090997 9.290988 5.075290 2.592341 8.059497 24 C 6.293130 8.437373 4.238788 3.509740 7.255644 25 C 5.477129 7.648033 2.858155 4.832671 6.575312 26 C 3.964585 4.233875 4.395561 11.256473 4.548125 27 C 4.295335 4.257516 5.159175 11.407783 4.599862 28 C 5.361575 4.785056 6.514159 12.717353 5.413780 29 C 6.062373 5.263820 7.187358 13.814385 6.108319 30 C 5.833141 5.240331 6.663799 13.698331 6.068683 31 C 4.854142 4.745710 5.331748 12.485017 5.339371 32 H 2.100447 2.150474 6.321509 9.521524 1.081604 33 H 3.231117 2.150031 6.100523 12.171419 3.146382 34 H 3.231084 4.974762 1.877825 8.086147 4.341703 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847951 8.886483 3.348829 7.721689 8.157817 37 H 6.807931 9.029069 4.065809 5.637416 8.021799 38 H 7.978762 10.218805 5.828278 3.489238 9.021112 39 H 6.566730 8.585569 4.881132 3.491243 7.400310 40 H 5.096685 7.144531 2.510964 5.648938 6.162104 41 H 4.079322 4.321758 4.904912 10.593074 4.390207 42 H 7.000129 5.970293 8.263760 14.812609 6.916906 43 H 6.638028 5.933153 7.425975 14.616240 6.853803 44 H 3.261435 3.969500 4.054150 10.892016 4.124919 45 H 2.523503 4.200100 2.743279 9.134702 3.759599 46 H 5.587952 6.846479 2.960308 9.582365 6.570372 47 H 6.615421 7.835774 3.473626 10.542385 7.682449 48 H 6.030454 6.810518 4.158382 11.272829 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501838 2.481118 17 C 7.160559 4.732106 4.781804 3.914735 4.692339 18 C 6.613925 4.330556 4.227250 3.662228 4.346127 19 C 10.268400 8.882169 8.852264 8.889933 9.229544 20 C 7.312351 5.297716 5.226337 4.916487 5.464770 21 C 8.287095 6.321784 6.462875 6.129972 6.764715 22 C 9.156652 7.397745 7.523702 7.324269 7.872979 23 C 9.157509 7.596265 7.556290 7.515289 7.904202 24 C 8.284961 6.770646 6.533829 6.570067 6.832349 25 C 7.320047 5.580434 5.284995 5.210182 5.524698 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552205 3.558090 2.529177 3.631826 3.688566 28 C 4.182572 4.690997 3.804189 4.784422 4.698674 29 C 4.496913 5.048156 4.346782 5.135736 5.139439 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559313 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522502 4.802869 5.820026 34 H 4.350568 2.660071 1.921380 2.476193 3.053747 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079451 5.685586 5.840669 4.953335 5.698097 37 H 8.528255 6.466953 6.754125 6.299305 7.053277 38 H 9.988676 8.252644 8.483762 8.258401 8.858907 39 H 8.540150 7.240199 6.881384 7.045738 7.166038 40 H 6.785501 5.114545 4.578937 4.582303 4.737124 41 H 3.852728 3.801179 2.722401 3.875237 3.838495 42 H 5.321140 6.093248 5.431090 6.189596 6.110978 43 H 4.874659 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751614 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032364 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574373 11.408202 7.713345 32 H 6.750062 7.912174 7.014555 8.774504 7.084401 33 H 5.677943 7.566269 7.154222 11.183171 8.003304 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747035 2.727877 4.584581 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569448 43 H 6.509403 8.763864 8.638428 13.543823 9.826005 44 H 3.362193 5.082797 4.954850 9.800180 6.064192 45 H 2.556705 3.870140 3.483915 8.044569 4.413736 46 H 2.756317 4.798900 4.170232 8.520043 5.051937 47 H 2.703363 4.533278 4.421756 9.433927 5.597705 48 H 3.435156 5.727176 5.397663 10.191038 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969139 9.001209 8.951524 7.851809 6.651560 27 C 8.629589 9.523769 9.272717 8.061645 6.992795 28 C 10.015894 10.908203 10.631947 9.400225 8.358331 29 C 10.781477 11.774900 11.625485 10.447687 9.322464 30 C 10.267546 11.364194 11.378697 10.293601 9.075444 31 C 8.911677 10.034859 10.111948 9.078059 7.825080 32 H 7.842181 8.271968 7.995014 7.245984 6.760593 33 H 9.008474 9.964290 10.021279 9.128888 8.081769 34 H 5.033267 5.923285 5.770248 4.663016 3.473494 35 H 6.797719 8.063967 8.383912 7.524649 6.151380 36 H 2.939975 4.261399 5.278705 5.289914 4.290119 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177822 8.955699 8.572885 7.310713 6.345537 42 H 11.860121 12.841130 12.662307 11.464755 10.363023 43 H 11.002503 12.152019 12.249442 11.209522 9.957835 44 H 7.009853 8.164838 8.485273 7.726507 6.497982 45 H 5.332693 6.430672 6.739304 6.041331 4.860179 46 H 6.416354 7.395326 7.257585 6.091048 4.863689 47 H 6.811931 7.961165 8.093210 7.110827 5.799066 48 H 7.819024 8.911514 8.890396 7.765937 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422699 6.202830 6.990165 7.062984 33 H 3.023744 3.494092 3.862137 3.852090 3.419338 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271917 8.291043 9.587808 10.018604 9.198270 37 H 8.272838 9.075237 10.448470 11.099850 10.460982 38 H 9.976812 10.542763 11.928124 12.766024 12.311008 39 H 8.078112 8.101666 9.384546 10.524619 10.513294 40 H 5.842173 6.070931 7.414455 8.425317 8.267189 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903733 4.955808 4.027124 45 H 3.453105 4.465716 5.684368 6.108044 5.412635 46 H 3.330246 3.685958 4.787268 5.492692 5.259211 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967528 4.284912 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375217 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969354 4.922940 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716044 8.491598 5.176625 5.218848 37 H 9.081405 8.303405 9.184912 5.562253 6.814871 38 H 10.966973 9.020348 10.801486 6.945593 8.936782 39 H 9.376415 7.299090 9.407888 4.962571 8.061067 40 H 7.074994 6.415073 7.504556 2.705041 5.604121 41 H 3.371173 5.063771 4.074920 3.175279 4.530895 42 H 3.392059 7.749081 4.614309 6.934010 6.070668 43 H 2.137670 7.868344 3.948381 6.553170 4.571866 44 H 2.794456 5.162732 2.689587 3.640505 2.568623 45 H 4.095214 4.609904 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152219 2.619819 3.063714 47 H 4.434543 8.526434 6.747281 3.867970 2.518159 48 H 3.081185 7.766453 5.620246 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324935 0.000000 38 H 4.727214 2.463013 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756826 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734830 9.995720 7.248849 5.381727 42 H 11.086742 12.184383 13.836702 11.499547 9.446298 43 H 9.712740 11.112630 13.068055 11.481087 9.189797 44 H 5.968993 7.012547 8.966062 8.252773 6.073901 45 H 4.769161 5.426166 7.242970 6.626405 4.572928 46 H 5.815108 6.862369 8.426549 6.310639 3.969457 47 H 5.433237 7.012674 8.901412 7.516279 5.117774 48 H 6.732367 8.112309 9.908607 8.019875 5.635964 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506314 0.000000 45 H 4.540443 7.163627 6.065946 1.773424 0.000000 46 H 3.524185 6.456846 6.094367 4.759446 4.398747 47 H 4.917293 6.927234 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593811200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049836961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2193. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2729 2712. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3096 1478. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000199 -0.000003104 -0.000002021 2 9 -0.000000425 -0.000001534 -0.000000899 3 9 0.000002210 0.000002863 0.000001351 4 8 0.000000619 0.000000803 0.000000311 5 7 -0.000001972 0.000000747 0.000000810 6 7 -0.000002305 0.000001489 0.000001421 7 7 -0.000002820 0.000002305 0.000001975 8 7 0.000000342 -0.000000904 -0.000000650 9 7 0.000000022 0.000001779 0.000001111 10 6 -0.000002758 0.000002211 0.000002210 11 6 -0.000002431 0.000001198 0.000001484 12 6 -0.000001490 -0.000000493 0.000000061 13 6 0.000000243 -0.000000032 -0.000000162 14 6 0.000000721 -0.000001370 -0.000000939 15 6 0.000002404 -0.000001043 -0.000001185 16 6 0.000000423 -0.000001609 -0.000001198 17 6 -0.000000409 -0.000002673 -0.000001650 18 6 0.000000036 -0.000001487 -0.000001029 19 6 0.000000101 0.000001134 0.000000828 20 6 -0.000000014 -0.000000827 -0.000000452 21 6 -0.000000732 -0.000001221 -0.000000694 22 6 -0.000000667 -0.000000610 -0.000000240 23 6 -0.000000124 0.000000604 0.000000331 24 6 0.000000744 0.000000974 0.000000426 25 6 0.000000736 0.000000272 0.000000083 26 6 0.000000508 0.000000298 0.000000093 27 6 0.000001258 0.000001422 0.000000603 28 6 0.000001526 0.000001740 0.000000907 29 6 0.000001211 0.000001084 0.000000387 30 6 0.000000533 -0.000000048 -0.000000195 31 6 0.000000136 -0.000000432 -0.000000193 32 1 -0.000003025 0.000003091 0.000002653 33 1 -0.000002269 0.000000780 0.000001045 34 1 0.000000553 0.000000432 0.000000269 35 1 0.000000357 -0.000001944 -0.000001359 36 1 -0.000000721 -0.000003336 -0.000001970 37 1 -0.000001389 -0.000002072 -0.000001056 38 1 -0.000001325 -0.000000930 -0.000000321 39 1 0.000001344 0.000001829 0.000000906 40 1 0.000001313 0.000000659 0.000000113 41 1 0.000001498 0.000001982 0.000000934 42 1 0.000001447 0.000001391 0.000000584 43 1 0.000000210 -0.000000640 -0.000000477 44 1 -0.000001848 -0.000000995 -0.000000301 45 1 -0.000001741 -0.000000652 -0.000000019 46 1 0.000002736 -0.000000367 -0.000000867 47 1 0.000002767 -0.000001901 -0.000001857 48 1 0.000002665 -0.000000861 -0.000001159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000001387 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 0.000000030 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= -4.37D-11 DEPred=-1.68D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.58056095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 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0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000015 0.000004 NO Predicted change in Energy=-5.301255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703364 2 9 0 -2.019127 10.795477 2.824706 3 9 0 2.458114 9.483331 0.049528 4 8 0 1.048859 8.394395 4.501524 5 7 0 1.084605 11.154929 5.098722 6 7 0 2.103595 10.869120 5.935402 7 7 0 2.711641 12.476448 4.463111 8 7 0 -0.528919 7.361613 6.475421 9 7 0 3.815433 4.270357 11.915542 10 6 0 3.051745 11.688498 5.515757 11 6 0 1.465373 12.105477 4.226609 12 6 0 -0.144993 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387787 8.320200 4.370313 15 6 0 -1.375310 7.097882 3.445199 16 6 0 -1.519083 7.872601 5.797875 17 6 0 -2.201534 7.295844 8.059983 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017119 4.742021 11.213142 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089548 6.420102 10.051925 22 6 0 0.857736 5.856864 10.892159 23 6 0 2.035654 5.320760 10.350527 24 6 0 2.253385 5.355755 8.965934 25 6 0 1.296605 5.918267 8.134722 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200301 9.326770 2.029631 28 6 0 1.345777 9.805292 0.735367 29 6 0 0.387847 10.604200 0.126934 30 6 0 -0.755477 10.928777 0.851346 31 6 0 -0.898597 10.448953 2.144233 32 1 0 4.022038 11.722466 5.992461 33 1 0 0.810985 12.491648 3.458170 34 1 0 0.855569 7.946881 5.349865 35 1 0 -2.243421 8.954069 4.123285 36 1 0 -2.739599 7.103068 8.977560 37 1 0 -0.985837 6.854453 10.483510 38 1 0 0.697929 5.836715 11.965259 39 1 0 3.166176 4.940325 8.551262 40 1 0 1.456530 5.940789 7.062116 41 1 0 1.970601 8.710541 2.476551 42 1 0 0.536255 10.961495 -0.886372 43 1 0 -1.537081 11.549959 0.426746 44 1 0 -0.973301 11.057945 4.870497 45 1 0 -0.280344 10.077082 6.175392 46 1 0 -0.495809 6.482831 3.648752 47 1 0 -2.271326 6.491204 3.599228 48 1 0 -1.345524 7.410959 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412411 3.864390 5.493189 2.824619 0.000000 6 N 5.910255 5.165142 6.057196 3.048399 1.349096 7 N 7.602413 5.281117 5.338796 4.407888 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346034 9 N 9.345298 12.619928 13.031489 8.923524 10.065972 10 C 7.191936 5.809732 5.924088 3.986394 2.080445 11 C 6.560650 3.977835 5.030824 3.744488 1.345030 12 C 4.052731 3.006708 5.793418 2.422942 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199165 7.173287 2.923546 4.247551 17 C 1.715163 6.299907 9.521807 4.943126 5.870291 18 C 2.541923 6.308949 8.757194 4.029345 5.287236 19 C 8.184715 11.505389 12.141615 7.890482 9.068966 20 C 3.980243 7.582666 9.428238 4.687316 5.980280 21 C 4.700863 8.666019 10.766704 6.000063 6.952083 22 C 6.075454 9.886862 11.544485 6.878648 7.853972 23 C 6.760070 10.151441 11.118276 6.680706 7.907179 24 C 6.290420 9.249844 9.827568 5.533097 7.067658 25 C 4.973107 7.935838 8.912303 4.403716 6.056804 26 C 5.254104 2.376366 3.627590 2.356926 2.961218 27 C 6.423440 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847050 3.620509 2.355493 4.945424 5.050490 30 C 6.924629 2.347068 3.613778 4.796094 4.634355 31 C 5.592079 1.355991 4.072803 3.683832 3.627740 32 H 7.984311 6.884014 6.540492 4.705183 3.122399 33 H 6.735180 3.359733 4.835479 4.234696 2.133798 34 H 4.082472 4.770199 5.746512 0.978423 3.226005 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211836 10.601492 6.004568 6.788778 37 H 4.427233 8.675059 11.297778 6.503504 7.195608 38 H 6.777359 10.748090 12.584940 7.897609 8.693806 39 H 7.115854 9.693483 9.665389 5.728351 7.407717 40 H 4.910987 7.321464 7.920175 3.569735 5.583951 41 H 6.562220 4.515097 2.593321 2.247237 3.692668 42 H 8.885880 4.508840 2.598926 5.990174 6.013273 43 H 7.365882 2.559652 4.513849 5.766150 5.371838 44 H 4.112568 2.312553 6.123379 3.364487 2.072793 45 H 3.470336 3.842728 6.736313 2.720303 2.045498 46 H 4.222266 4.647415 5.539231 2.601402 5.140878 47 H 3.518842 4.380668 6.627277 3.931908 5.938105 48 H 4.645735 3.477143 4.927389 3.335226 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418637 6.380608 0.000000 9 N 9.068414 11.139883 7.617360 0.000000 10 C 1.321541 1.358160 5.697722 9.826966 0.000000 11 C 2.203607 1.321642 5.615924 11.226379 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269802 4.340614 2.936963 9.934407 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157242 10.328863 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984670 7.994713 2.304952 7.760335 7.305164 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138207 10.270229 6.471681 1.163244 8.984149 20 C 5.559811 7.790016 2.454844 5.389723 6.779433 21 C 6.445882 8.704070 3.724362 4.831495 7.628928 22 C 7.158513 9.412147 4.867716 3.508887 8.229661 23 C 7.090997 9.290990 5.075290 2.592341 8.059499 24 C 6.293151 8.437397 4.238789 3.509739 7.255668 25 C 5.477151 7.648058 2.858158 4.832670 6.575337 26 C 3.964580 4.233876 4.395560 11.256471 4.548122 27 C 4.295327 4.257516 5.159175 11.407781 4.599856 28 C 5.361566 4.785053 6.514160 12.717351 5.413772 29 C 6.062366 5.263817 7.187358 13.814383 6.108312 30 C 5.833136 5.240328 6.663798 13.698329 6.068677 31 C 4.854138 4.745708 5.331747 12.485015 5.339368 32 H 2.100447 2.150474 6.321510 9.521528 1.081604 33 H 3.231117 2.150031 6.100524 12.171420 3.146382 34 H 3.231084 4.974768 1.877824 8.086145 4.341705 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847948 8.886478 3.348828 7.721686 8.157813 37 H 6.807894 9.029030 4.065804 5.637416 8.021760 38 H 7.978732 10.218773 5.828275 3.489238 9.021080 39 H 6.566765 8.585611 4.881135 3.491242 7.400352 40 H 5.096727 7.144576 2.510968 5.648938 6.162150 41 H 4.079314 4.321760 4.904913 10.593072 4.390201 42 H 7.000121 5.970289 8.263761 14.812607 6.916898 43 H 6.638023 5.933149 7.425974 14.616238 6.853798 44 H 3.261436 3.969498 4.054149 10.892015 4.124919 45 H 2.523506 4.200100 2.743278 9.134700 3.759600 46 H 5.587951 6.846485 2.960306 9.582362 6.570374 47 H 6.615421 7.835777 3.473627 10.542385 7.682450 48 H 6.030451 6.810520 4.158381 11.272826 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160554 4.732101 4.781802 3.914735 4.692341 18 C 6.613922 4.330552 4.227248 3.662228 4.346127 19 C 10.268401 8.882167 8.852262 8.889931 9.229542 20 C 7.312349 5.297713 5.226335 4.916486 5.464770 21 C 8.287073 6.321766 6.462865 6.129969 6.764717 22 C 9.156634 7.397730 7.523693 7.324266 7.872981 23 C 9.157509 7.596263 7.556288 7.515288 7.904201 24 C 8.284981 6.770657 6.533835 6.570068 6.832345 25 C 7.320068 5.580446 5.285003 5.210184 5.524694 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688570 28 C 4.182574 4.690995 3.804189 4.784423 4.698678 29 C 4.496913 5.048154 4.346782 5.135737 5.139443 30 C 4.208229 4.366492 3.844374 4.425791 4.667765 31 C 3.559314 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522507 4.802872 5.820032 34 H 4.350573 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079444 5.685581 5.840667 4.953335 5.698099 37 H 8.528218 6.466924 6.754107 6.299298 7.053281 38 H 9.988646 8.252622 8.483749 8.258397 8.858910 39 H 8.540185 7.240219 6.881397 7.045741 7.166032 40 H 6.785541 5.114572 4.578955 4.582308 4.737116 41 H 3.852732 3.801177 2.722401 3.875239 3.838499 42 H 5.321139 6.093246 5.431090 6.189597 6.110982 43 H 4.874657 5.049287 4.694473 5.099544 5.381284 44 H 2.731126 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982834 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516498 7.877231 11.756440 8.695975 29 C 6.577050 8.976824 8.524916 12.813362 9.496713 30 C 5.864424 8.200837 7.933889 12.644179 9.045525 31 C 4.513502 6.829044 6.574371 11.408200 7.713343 32 H 6.750062 7.912172 7.014554 8.774508 7.084402 33 H 5.677943 7.566262 7.154219 11.183172 8.003302 34 H 2.417685 4.136963 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763863 8.638426 13.543821 9.826003 44 H 3.362191 5.082792 4.954847 9.800179 6.064189 45 H 2.556703 3.870134 3.483911 8.044567 4.413733 46 H 2.756316 4.798900 4.170232 8.520040 5.051936 47 H 2.703364 4.533283 4.421759 9.433928 5.597708 48 H 3.435156 5.727178 5.397663 10.191035 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969129 9.001200 8.951522 7.851816 6.651568 27 C 8.629579 9.523760 9.272715 8.061652 6.992804 28 C 10.015884 10.908194 10.631946 9.400232 8.358340 29 C 10.781467 11.774891 11.625483 10.447694 9.322472 30 C 10.267535 11.364184 11.378696 10.293608 9.075452 31 C 8.911667 10.034849 10.111946 9.078065 7.825087 32 H 7.842159 8.271949 7.995017 7.246011 6.760621 33 H 9.008454 9.964273 10.021279 9.128907 8.081788 34 H 5.033257 5.923276 5.770246 4.663022 3.473502 35 H 6.797715 8.063963 8.383911 7.524651 6.151382 36 H 2.939979 4.261400 5.278703 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955691 8.572884 7.310721 6.345547 42 H 11.860111 12.841121 12.662306 11.464762 10.363031 43 H 11.002493 12.152010 12.249440 11.209528 9.957842 44 H 7.009837 8.164824 8.485271 7.726517 6.497994 45 H 5.332674 6.430657 6.739302 6.041343 4.860194 46 H 6.416355 7.395327 7.257583 6.091042 4.863682 47 H 6.811940 7.961172 8.093211 7.110822 5.799060 48 H 7.819024 8.911514 8.890393 7.765933 6.489640 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422691 6.202819 6.990155 7.062977 33 H 3.023752 3.494101 3.862146 3.852096 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008484 5.061356 4.101102 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272821 9.075220 10.448453 11.099832 10.460964 38 H 9.976798 10.542750 11.928110 12.766010 12.310993 39 H 8.078125 8.101681 9.384561 10.524633 10.513307 40 H 5.842190 6.070950 7.414473 8.425333 8.267205 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027121 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685964 4.787275 5.492698 5.259215 47 H 4.009713 4.749343 5.680520 6.003729 5.435137 48 H 2.665282 3.207410 3.967532 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969356 4.922947 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828065 8.716042 8.491590 5.176623 5.218849 37 H 9.081387 8.303366 9.184875 5.562238 6.814864 38 H 10.966959 9.020315 10.801457 6.945581 8.936778 39 H 9.376427 7.299137 9.407921 4.962583 8.061071 40 H 7.075009 6.415122 7.504593 2.705063 5.604126 41 H 3.371173 5.063763 4.074930 3.175280 4.530897 42 H 3.392059 7.749070 4.614314 6.934011 6.070669 43 H 2.137670 7.868338 3.948382 6.553170 4.571866 44 H 2.794453 5.162732 2.689581 3.640505 2.568623 45 H 4.095213 4.609906 3.795316 2.551382 3.053846 46 H 4.260979 7.304634 6.152228 2.619818 3.063715 47 H 4.434543 8.526435 6.747286 3.867971 2.518158 48 H 3.081186 7.766450 5.620253 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324946 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303758 4.963535 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734814 9.995707 7.248864 5.381747 42 H 11.086741 12.184366 13.836688 11.499561 9.446315 43 H 9.712739 11.112612 13.068041 11.481099 9.189811 44 H 5.968989 7.012519 8.966042 8.252792 6.073925 45 H 4.769155 5.426135 7.242947 6.626426 4.572956 46 H 5.815108 6.862372 8.426551 6.310631 3.969445 47 H 5.433242 7.012687 8.901422 7.516269 5.117760 48 H 6.732370 8.112310 9.908608 8.019870 5.635958 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952277 4.506312 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524192 6.456852 6.094370 4.759446 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190041 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595350137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051375841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1398 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2589 2497. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000284 -0.000003090 -0.000001929 2 9 -0.000000505 -0.000001502 -0.000000881 3 9 0.000002199 0.000002855 0.000001377 4 8 0.000000650 0.000000797 0.000000400 5 7 -0.000002055 0.000000675 0.000001028 6 7 -0.000002307 0.000001419 0.000001375 7 7 -0.000002802 0.000002250 0.000002108 8 7 0.000000443 -0.000000962 -0.000000685 9 7 0.000000012 0.000001761 0.000001106 10 6 -0.000002763 0.000002329 0.000002145 11 6 -0.000002410 0.000001151 0.000001248 12 6 -0.000001390 -0.000000256 0.000000121 13 6 0.000000128 -0.000000143 -0.000000084 14 6 0.000000807 -0.000001219 -0.000001051 15 6 0.000002329 -0.000001102 -0.000001253 16 6 0.000000408 -0.000001699 -0.000001124 17 6 -0.000000382 -0.000002691 -0.000001624 18 6 -0.000000008 -0.000001473 -0.000001015 19 6 0.000000176 0.000001129 0.000000907 20 6 -0.000000021 -0.000000797 -0.000000545 21 6 -0.000000785 -0.000001248 -0.000000659 22 6 -0.000000896 -0.000000540 -0.000000171 23 6 0.000000034 0.000000514 0.000000289 24 6 0.000000777 0.000000994 0.000000364 25 6 0.000000703 0.000000358 0.000000021 26 6 0.000000560 0.000000275 0.000000048 27 6 0.000001200 0.000001388 0.000000669 28 6 0.000001557 0.000001784 0.000000756 29 6 0.000001171 0.000001066 0.000000448 30 6 0.000000494 -0.000000057 -0.000000114 31 6 0.000000249 -0.000000422 -0.000000391 32 1 -0.000003050 0.000003060 0.000002677 33 1 -0.000002295 0.000000806 0.000000997 34 1 0.000000550 0.000000495 0.000000130 35 1 0.000000385 -0.000001964 -0.000001358 36 1 -0.000000764 -0.000003300 -0.000002007 37 1 -0.000001364 -0.000002125 -0.000001055 38 1 -0.000001328 -0.000000958 -0.000000282 39 1 0.000001379 0.000001845 0.000000903 40 1 0.000001337 0.000000665 0.000000156 41 1 0.000001517 0.000001970 0.000000958 42 1 0.000001461 0.000001386 0.000000576 43 1 0.000000224 -0.000000646 -0.000000461 44 1 -0.000001841 -0.000001021 -0.000000216 45 1 -0.000001733 -0.000000670 -0.000000062 46 1 0.000002778 -0.000000363 -0.000000848 47 1 0.000002790 -0.000001871 -0.000001838 48 1 0.000002667 -0.000000853 -0.000001148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001388 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 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= 6.50D-11 DEPred=-5.30D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.36050483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -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 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.173269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981726 6.703365 2 9 0 -2.019125 10.795485 2.824708 3 9 0 2.458103 9.483315 0.049520 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084612 11.154929 5.098720 6 7 0 2.103597 10.869121 5.935406 7 7 0 2.711656 12.476436 4.463105 8 7 0 -0.528919 7.361619 6.475424 9 7 0 3.815435 4.270361 11.915544 10 6 0 3.051753 11.688492 5.515758 11 6 0 1.465386 12.105469 4.226601 12 6 0 -0.144989 10.402898 5.142850 13 6 0 -0.085087 9.167215 4.201970 14 6 0 -1.387789 8.320206 4.370316 15 6 0 -1.375315 7.097887 3.445202 16 6 0 -1.519083 7.872605 5.797878 17 6 0 -2.201536 7.295842 8.059983 18 6 0 -0.887851 7.036261 7.763465 19 6 0 3.017120 4.742024 11.213145 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089564 6.420070 10.051924 22 6 0 0.857720 5.856834 10.892157 23 6 0 2.035655 5.320763 10.350529 24 6 0 2.253402 5.355790 8.965939 25 6 0 1.296620 5.918300 8.134727 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200295 9.326765 2.029627 28 6 0 1.345769 9.805283 0.735361 29 6 0 0.387841 10.604192 0.126930 30 6 0 -0.755479 10.928776 0.851344 31 6 0 -0.898597 10.448956 2.144232 32 1 0 4.022044 11.722459 5.992464 33 1 0 0.811002 12.491637 3.458158 34 1 0 0.855568 7.946885 5.349865 35 1 0 -2.243422 8.954077 4.123290 36 1 0 -2.739603 7.103064 8.977559 37 1 0 -0.985867 6.854395 10.483508 38 1 0 0.697900 5.836659 11.965255 39 1 0 3.166205 4.940385 8.551269 40 1 0 1.456558 5.940845 7.062124 41 1 0 1.970595 8.710534 2.476547 42 1 0 0.536248 10.961485 -0.886377 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973296 11.057952 4.870498 45 1 0 -0.280339 10.077087 6.175392 46 1 0 -0.495814 6.482837 3.648752 47 1 0 -2.271331 6.491211 3.599233 48 1 0 -1.345533 7.410964 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412418 3.864390 5.493195 2.824617 0.000000 6 N 5.910259 5.165143 6.057209 3.048401 1.349096 7 N 7.602420 5.281119 5.338800 4.407880 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619930 13.031492 8.923526 10.065971 10 C 7.191941 5.809734 5.924101 3.986391 2.080445 11 C 6.560658 3.977836 5.030823 3.744480 1.345030 12 C 4.052738 3.006707 5.793421 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900253 2.441304 3.831318 15 C 3.744720 3.804173 5.649426 2.945058 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247552 17 C 1.715163 6.299912 9.521807 4.943129 5.870298 18 C 2.541923 6.308952 8.757194 4.029347 5.287240 19 C 8.184716 11.505391 12.141617 7.890484 9.068965 20 C 3.980243 7.582669 9.428238 4.687318 5.980282 21 C 4.700862 8.666032 10.766716 6.000076 6.952108 22 C 6.075454 9.886873 11.544496 6.878660 7.853993 23 C 6.760071 10.151444 11.118278 6.680708 7.907179 24 C 6.290422 9.249837 9.827558 5.533088 7.067635 25 C 4.973109 7.935830 8.912292 4.403704 6.056779 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574199 28 C 7.602110 4.082693 1.345856 4.032708 4.574784 29 C 7.847050 3.620508 2.355493 4.945423 5.050495 30 C 6.924631 2.347068 3.613778 4.796094 4.634359 31 C 5.592082 1.355991 4.072803 3.683832 3.627743 32 H 7.984315 6.884016 6.540509 4.705181 3.122399 33 H 6.735190 3.359734 4.835469 4.234686 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211840 10.601492 6.004571 6.788786 37 H 4.427231 8.675081 11.297799 6.503526 7.195652 38 H 6.777358 10.748106 12.584958 7.897626 8.693840 39 H 7.115856 9.693469 9.665369 5.728333 7.407677 40 H 4.910991 7.321447 7.920152 3.569707 5.583903 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013278 43 H 7.365884 2.559652 4.513849 5.766150 5.371841 44 H 4.112577 2.312553 6.123382 3.364487 2.072794 45 H 3.470344 3.842728 6.736315 2.720302 2.045497 46 H 4.222263 4.647414 5.539221 2.601402 5.140876 47 H 3.518835 4.380671 6.627270 3.931908 5.938104 48 H 4.645730 3.477143 4.927383 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380604 0.000000 9 N 9.068411 11.139876 7.617361 0.000000 10 C 1.321541 1.358160 5.697719 9.826960 0.000000 11 C 2.203607 1.321642 5.615921 11.226374 2.086229 12 C 2.429331 3.594723 3.342535 9.958030 3.465684 13 C 3.269805 4.340611 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467392 10.020242 5.689193 15 C 5.703170 6.831415 3.157243 10.328867 6.705205 16 C 4.703385 6.393436 1.304071 8.880264 5.960966 17 C 5.984674 7.994720 2.304951 7.760336 7.305169 18 C 5.194361 7.310563 1.376132 6.856446 6.497378 19 C 8.138204 10.270223 6.471682 1.163244 8.984143 20 C 5.559812 7.790015 2.454844 5.389724 6.779432 21 C 6.445908 8.704096 3.724366 4.831495 7.628954 22 C 7.158535 9.412169 4.867718 3.508887 8.229683 23 C 7.090995 9.290985 5.075291 2.592341 8.059494 24 C 6.293122 8.437364 4.238788 3.509740 7.255634 25 C 5.477121 7.648025 2.858155 4.832671 6.575303 26 C 3.964586 4.233875 4.395561 11.256474 4.548126 27 C 4.295337 4.257517 5.159175 11.407783 4.599864 28 C 5.361578 4.785057 6.514159 12.717354 5.413783 29 C 6.062376 5.263822 7.187358 13.814386 6.108322 30 C 5.833143 5.240333 6.663799 13.698331 6.068685 31 C 4.854143 4.745711 5.331748 12.485018 5.339372 32 H 2.100447 2.150474 6.321506 9.521519 1.081604 33 H 3.231117 2.150031 6.100522 12.171416 3.146382 34 H 3.231083 4.974760 1.877824 8.086147 4.341701 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847954 8.886486 3.348829 7.721689 8.157819 37 H 6.807940 9.029079 4.065810 5.637416 8.021808 38 H 7.978768 10.218811 5.828279 3.489238 9.021119 39 H 6.566718 8.585555 4.881132 3.491243 7.400295 40 H 5.096671 7.144516 2.510963 5.648938 6.162088 41 H 4.079324 4.321759 4.904912 10.593075 4.390209 42 H 7.000131 5.970296 8.263760 14.812609 6.916909 43 H 6.638029 5.933155 7.425975 14.616241 6.853805 44 H 3.261435 3.969501 4.054150 10.892016 4.124919 45 H 2.523503 4.200100 2.743278 9.134702 3.759598 46 H 5.587952 6.846478 2.960309 9.582368 6.570372 47 H 6.615421 7.835774 3.473627 10.542387 7.682449 48 H 6.030455 6.810518 4.158383 11.272831 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501839 2.481117 17 C 7.160562 4.732109 4.781805 3.914735 4.692338 18 C 6.613925 4.330557 4.227251 3.662228 4.346127 19 C 10.268397 8.882169 8.852264 8.889933 9.229546 20 C 7.312350 5.297716 5.226338 4.916487 5.464770 21 C 8.287099 6.321788 6.462878 6.129973 6.764715 22 C 9.156655 7.397748 7.523704 7.324270 7.872980 23 C 9.157507 7.596265 7.556291 7.515289 7.904204 24 C 8.284953 6.770642 6.533827 6.570067 6.832351 25 C 7.320040 5.580429 5.284993 5.210182 5.524700 26 C 3.187385 2.502703 1.520221 2.534738 3.001853 27 C 3.552205 3.558090 2.529177 3.631826 3.688565 28 C 4.182573 4.690998 3.804189 4.784421 4.698673 29 C 4.496915 5.048156 4.346782 5.135736 5.139438 30 C 4.208231 4.366493 3.844374 4.425790 4.667762 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848673 3.522501 4.802869 5.820025 34 H 4.350566 2.660070 1.921380 2.476193 3.053748 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079455 5.685589 5.840670 4.953335 5.698095 37 H 8.528265 6.466961 6.754129 6.299306 7.053276 38 H 9.988682 8.252650 8.483766 8.258402 8.858907 39 H 8.540138 7.240192 6.881381 7.045737 7.166041 40 H 6.785488 5.114537 4.578932 4.582302 4.737128 41 H 3.852727 3.801179 2.722402 3.875236 3.838494 42 H 5.321142 6.093249 5.431090 6.189596 6.110977 43 H 4.874660 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982826 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610506 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451512 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204965 6.706514 27 C 4.869221 7.215421 6.517949 10.423900 7.311293 28 C 6.129576 8.516499 7.877232 11.756443 8.695976 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933891 12.644181 9.045527 31 C 4.513503 6.829047 6.574373 11.408203 7.713345 32 H 6.750061 7.912175 7.014554 8.774500 7.084399 33 H 5.677944 7.566272 7.154223 11.183169 8.003303 34 H 2.417685 4.136966 3.113553 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611522 2.942011 37 H 4.824541 2.747034 2.727877 4.584582 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026585 2.681057 4.593855 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048371 9.604958 13.828769 10.569448 43 H 6.509403 8.763865 8.638428 13.543824 9.826005 44 H 3.362194 5.082800 4.954852 9.800180 6.064193 45 H 2.556705 3.870143 3.483916 8.044569 4.413737 46 H 2.756317 4.798899 4.170232 8.520046 5.051938 47 H 2.703362 4.533276 4.421756 9.433929 5.597705 48 H 3.435156 5.727175 5.397663 10.191040 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969142 9.001211 8.951525 7.851807 6.651558 27 C 8.629592 9.523771 9.272717 8.061643 6.992793 28 C 10.015897 10.908206 10.631948 9.400223 8.358329 29 C 10.781480 11.774903 11.625485 10.447685 9.322462 30 C 10.267548 11.364196 11.378698 10.293599 9.075442 31 C 8.911680 10.034861 10.111949 9.078057 7.825078 32 H 7.842185 8.271971 7.995010 7.245973 6.760583 33 H 9.008479 9.964294 10.021277 9.128882 8.081763 34 H 5.033269 5.923287 5.770248 4.663014 3.473491 35 H 6.797720 8.063967 8.383912 7.524649 6.151379 36 H 2.939974 4.261398 5.278706 5.289915 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177824 8.955702 8.572886 7.310711 6.345535 42 H 11.860123 12.841133 12.662308 11.464753 10.363021 43 H 11.002506 12.152021 12.249442 11.209520 9.957833 44 H 7.009857 8.164841 8.485273 7.726504 6.497979 45 H 5.332697 6.430676 6.739304 6.041327 4.860175 46 H 6.416354 7.395327 7.257587 6.091051 4.863692 47 H 6.811930 7.961164 8.093212 7.110831 5.799069 48 H 7.819024 8.911514 8.890397 7.765940 6.489645 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515599 5.422701 6.202833 6.990168 7.062986 33 H 3.023743 3.494090 3.862137 3.852090 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272842 9.075241 10.448475 11.099854 10.460986 38 H 9.976815 10.542767 11.928128 12.766028 12.311011 39 H 8.078108 8.101663 9.384542 10.524615 10.513291 40 H 5.842168 6.070926 7.414451 8.425312 8.267185 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903733 4.955808 4.027124 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685957 4.787266 5.492691 5.259210 47 H 4.009711 4.749339 5.680515 6.003725 5.435135 48 H 2.665281 3.207407 3.967526 4.284911 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375218 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969352 4.922938 0.000000 35 H 2.821327 7.100268 4.720830 3.481761 0.000000 36 H 7.828068 8.716047 8.491602 5.176626 5.218848 37 H 9.081409 8.303414 9.184921 5.562257 6.814872 38 H 10.966977 9.020355 10.801492 6.945596 8.936783 39 H 9.376411 7.299073 9.407878 4.962567 8.061066 40 H 7.074989 6.415056 7.504545 2.705035 5.604120 41 H 3.371173 5.063774 4.074918 3.175279 4.530895 42 H 3.392059 7.749085 4.614309 6.934010 6.070668 43 H 2.137670 7.868346 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689587 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551380 3.053845 46 H 4.260976 7.304633 6.152217 2.619820 3.063714 47 H 4.434543 8.526434 6.747281 3.867971 2.518159 48 H 3.081184 7.766454 5.620245 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324932 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756828 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734835 9.995724 7.248845 5.381721 42 H 11.086742 12.184388 13.836706 11.499543 9.446294 43 H 9.712741 11.112634 13.068059 11.481084 9.189793 44 H 5.968997 7.012555 8.966068 8.252767 6.073894 45 H 4.769164 5.426175 7.242975 6.626399 4.572920 46 H 5.815106 6.862368 8.426549 6.310643 3.969461 47 H 5.433234 7.012671 8.901410 7.516284 5.117780 48 H 6.732366 8.112308 9.908607 8.019878 5.635967 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952281 4.506314 0.000000 45 H 4.540443 7.163628 6.065946 1.773424 0.000000 46 H 3.524184 6.456844 6.094366 4.759446 4.398747 47 H 4.917292 6.927233 6.016207 4.914889 4.843464 48 H 3.562542 5.190035 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593195234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049221041 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2261 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2404 589. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000171 -0.000003117 -0.000002013 2 9 -0.000000449 -0.000001529 -0.000000883 3 9 0.000002191 0.000002869 0.000001365 4 8 0.000000619 0.000000792 0.000000317 5 7 -0.000002026 0.000000702 0.000000821 6 7 -0.000002266 0.000001461 0.000001464 7 7 -0.000002846 0.000002222 0.000002067 8 7 0.000000405 -0.000000908 -0.000000705 9 7 0.000000026 0.000001773 0.000001115 10 6 -0.000002738 0.000002295 0.000002128 11 6 -0.000002375 0.000001278 0.000001423 12 6 -0.000001497 -0.000000471 0.000000081 13 6 0.000000239 -0.000000077 -0.000000135 14 6 0.000000731 -0.000001358 -0.000000939 15 6 0.000002395 -0.000001045 -0.000001188 16 6 0.000000364 -0.000001593 -0.000001207 17 6 -0.000000471 -0.000002654 -0.000001655 18 6 0.000000019 -0.000001497 -0.000000990 19 6 -0.000000003 0.000001201 0.000000738 20 6 0.000000006 -0.000000834 -0.000000435 21 6 -0.000000751 -0.000001223 -0.000000668 22 6 -0.000000615 -0.000000643 -0.000000257 23 6 -0.000000063 0.000000570 0.000000353 24 6 0.000000758 0.000000964 0.000000520 25 6 0.000000759 0.000000272 0.000000060 26 6 0.000000515 0.000000300 0.000000086 27 6 0.000001262 0.000001422 0.000000591 28 6 0.000001546 0.000001741 0.000000886 29 6 0.000001208 0.000001079 0.000000405 30 6 0.000000537 -0.000000048 -0.000000201 31 6 0.000000155 -0.000000433 -0.000000224 32 1 -0.000003045 0.000003074 0.000002659 33 1 -0.000002293 0.000000775 0.000001032 34 1 0.000000556 0.000000446 0.000000253 35 1 0.000000364 -0.000001947 -0.000001359 36 1 -0.000000719 -0.000003334 -0.000001969 37 1 -0.000001385 -0.000002069 -0.000001060 38 1 -0.000001327 -0.000000922 -0.000000325 39 1 0.000001331 0.000001831 0.000000901 40 1 0.000001309 0.000000655 0.000000106 41 1 0.000001496 0.000001984 0.000000939 42 1 0.000001449 0.000001391 0.000000582 43 1 0.000000208 -0.000000639 -0.000000475 44 1 -0.000001848 -0.000000990 -0.000000299 45 1 -0.000001738 -0.000000644 -0.000000024 46 1 0.000002740 -0.000000366 -0.000000866 47 1 0.000002772 -0.000001898 -0.000001857 48 1 0.000002666 -0.000000860 -0.000001159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003334 RMS 0.000001387 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 0.000000029 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= -9.00D-11 DEPred=-8.17D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.66122664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882623D-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 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 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2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000016 0.000004 NO Predicted change in Energy=-5.978551D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981724 6.703364 2 9 0 -2.019126 10.795479 2.824706 3 9 0 2.458112 9.483329 0.049526 4 8 0 1.048858 8.394394 4.501524 5 7 0 1.084607 11.154929 5.098722 6 7 0 2.103596 10.869118 5.935403 7 7 0 2.711645 12.476445 4.463110 8 7 0 -0.528919 7.361615 6.475422 9 7 0 3.815434 4.270360 11.915542 10 6 0 3.051747 11.688495 5.515757 11 6 0 1.465376 12.105475 4.226608 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387788 8.320201 4.370313 15 6 0 -1.375311 7.097883 3.445199 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201535 7.295842 8.059982 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017120 4.742023 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089551 6.420097 10.051925 22 6 0 0.857733 5.856860 10.892159 23 6 0 2.035654 5.320762 10.350528 24 6 0 2.253388 5.355762 8.965935 25 6 0 1.296607 5.918273 8.134723 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200300 9.326769 2.029630 28 6 0 1.345775 9.805291 0.735366 29 6 0 0.387846 10.604199 0.126933 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022040 11.722462 5.992461 33 1 0 0.810988 12.491646 3.458169 34 1 0 0.855568 7.946881 5.349865 35 1 0 -2.243422 8.954071 4.123286 36 1 0 -2.739600 7.103065 8.977559 37 1 0 -0.985842 6.854444 10.483509 38 1 0 0.697924 5.836707 11.965259 39 1 0 3.166181 4.940336 8.551263 40 1 0 1.456534 5.940798 7.062118 41 1 0 1.970600 8.710540 2.476550 42 1 0 0.536254 10.961494 -0.886373 43 1 0 -1.537082 11.549960 0.426747 44 1 0 -0.973300 11.057946 4.870497 45 1 0 -0.280343 10.077082 6.175392 46 1 0 -0.495811 6.482832 3.648752 47 1 0 -2.271328 6.491206 3.599228 48 1 0 -1.345526 7.410960 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890315 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412413 3.864390 5.493190 2.824619 0.000000 6 N 5.910257 5.165142 6.057197 3.048399 1.349096 7 N 7.602416 5.281118 5.338797 4.407887 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619928 13.031489 8.923524 10.065970 10 C 7.191938 5.809732 5.924090 3.986393 2.080445 11 C 6.560652 3.977835 5.030824 3.744487 1.345030 12 C 4.052733 3.006708 5.793418 2.422942 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900255 2.441304 3.831318 15 C 3.744723 3.804172 5.649432 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299908 9.521807 4.943127 5.870293 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505389 12.141615 7.890482 9.068964 20 C 3.980243 7.582667 9.428238 4.687316 5.980280 21 C 4.700863 8.666021 10.766706 6.000065 6.952086 22 C 6.075454 9.886863 11.544486 6.878650 7.853974 23 C 6.760070 10.151441 11.118276 6.680706 7.907178 24 C 6.290420 9.249842 9.827566 5.533096 7.067653 25 C 4.973107 7.935837 8.912302 4.403714 6.056799 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423440 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847050 3.620509 2.355493 4.945424 5.050491 30 C 6.924630 2.347068 3.613778 4.796094 4.634356 31 C 5.592080 1.355991 4.072803 3.683832 3.627741 32 H 7.984313 6.884015 6.540494 4.705182 3.122399 33 H 6.735183 3.359733 4.835477 4.234695 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226004 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211838 10.601492 6.004569 6.788781 37 H 4.427233 8.675062 11.297781 6.503508 7.195614 38 H 6.777359 10.748092 12.584943 7.897611 8.693810 39 H 7.115854 9.693481 9.665386 5.728348 7.407709 40 H 4.910987 7.321461 7.920172 3.569731 5.583942 41 H 6.562220 4.515097 2.593321 2.247237 3.692669 42 H 8.885880 4.508840 2.598926 5.990174 6.013274 43 H 7.365882 2.559652 4.513849 5.766150 5.371839 44 H 4.112571 2.312553 6.123379 3.364487 2.072793 45 H 3.470338 3.842728 6.736313 2.720304 2.045498 46 H 4.222265 4.647414 5.539229 2.601402 5.140877 47 H 3.518840 4.380668 6.627276 3.931908 5.938105 48 H 4.645733 3.477142 4.927388 3.335227 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380606 0.000000 9 N 9.068411 11.139880 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826963 0.000000 11 C 2.203607 1.321642 5.615923 11.226376 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269803 4.340613 2.936963 9.934407 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157243 10.328864 6.705205 16 C 4.703385 6.393437 1.304071 8.880263 5.960967 17 C 5.984671 7.994715 2.304952 7.760335 7.305166 18 C 5.194359 7.310561 1.376132 6.856445 6.497377 19 C 8.138204 10.270226 6.471681 1.163244 8.984146 20 C 5.559810 7.790015 2.454844 5.389723 6.779432 21 C 6.445885 8.704073 3.724363 4.831495 7.628931 22 C 7.158515 9.412149 4.867716 3.508887 8.229663 23 C 7.090995 9.290987 5.075290 2.592341 8.059496 24 C 6.293144 8.437390 4.238789 3.509740 7.255661 25 C 5.477145 7.648051 2.858157 4.832670 6.575330 26 C 3.964581 4.233876 4.395560 11.256471 4.548123 27 C 4.295328 4.257516 5.159175 11.407781 4.599857 28 C 5.361567 4.785054 6.514159 12.717351 5.413773 29 C 6.062367 5.263818 7.187358 13.814383 6.108313 30 C 5.833137 5.240329 6.663798 13.698329 6.068678 31 C 4.854139 4.745709 5.331746 12.485015 5.339369 32 H 2.100447 2.150474 6.321508 9.521524 1.081604 33 H 3.231117 2.150031 6.100524 12.171418 3.146382 34 H 3.231083 4.974766 1.877824 8.086145 4.341704 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847950 8.886480 3.348828 7.721686 8.157815 37 H 6.807901 9.029037 4.065805 5.637416 8.021767 38 H 7.978737 10.218778 5.828276 3.489238 9.021085 39 H 6.566755 8.585600 4.881135 3.491242 7.400341 40 H 5.096716 7.144566 2.510968 5.648938 6.162139 41 H 4.079315 4.321760 4.904912 10.593072 4.390202 42 H 7.000122 5.970290 8.263760 14.812607 6.916900 43 H 6.638024 5.933151 7.425974 14.616238 6.853800 44 H 3.261436 3.969499 4.054149 10.892014 4.124919 45 H 2.523505 4.200100 2.743278 9.134700 3.759600 46 H 5.587951 6.846484 2.960307 9.582364 6.570373 47 H 6.615421 7.835777 3.473628 10.542387 7.682449 48 H 6.030451 6.810520 4.158382 11.272827 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322338 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160556 4.732104 4.781803 3.914735 4.692340 18 C 6.613922 4.330552 4.227248 3.662228 4.346127 19 C 10.268399 8.882166 8.852262 8.889932 9.229544 20 C 7.312349 5.297713 5.226336 4.916486 5.464770 21 C 8.287077 6.321769 6.462866 6.129969 6.764717 22 C 9.156636 7.397732 7.523694 7.324267 7.872981 23 C 9.157507 7.596262 7.556288 7.515288 7.904202 24 C 8.284975 6.770654 6.533834 6.570068 6.832347 25 C 7.320063 5.580443 5.285001 5.210184 5.524695 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552208 3.558088 2.529177 3.631828 3.688569 28 C 4.182574 4.690995 3.804189 4.784423 4.698677 29 C 4.496914 5.048154 4.346782 5.135737 5.139442 30 C 4.208230 4.366492 3.844374 4.425791 4.667765 31 C 3.559314 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522507 4.802872 5.820031 34 H 4.350572 2.660071 1.921381 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079447 5.685584 5.840668 4.953335 5.698098 37 H 8.528224 6.466929 6.754110 6.299299 7.053280 38 H 9.988651 8.252626 8.483751 8.258398 8.858910 39 H 8.540176 7.240214 6.881394 7.045741 7.166035 40 H 6.785531 5.114565 4.578951 4.582307 4.737119 41 H 3.852732 3.801177 2.722401 3.875238 3.838498 42 H 5.321140 6.093246 5.431090 6.189597 6.110981 43 H 4.874658 5.049287 4.694473 5.099544 5.381284 44 H 2.731126 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982833 4.209785 2.771397 2.166148 1.092356 47 H 6.773225 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760357 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716516 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577050 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200838 7.933889 12.644179 9.045525 31 C 4.513502 6.829045 6.574371 11.408200 7.713343 32 H 6.750062 7.912174 7.014554 8.774504 7.084400 33 H 5.677943 7.566265 7.154219 11.183170 8.003301 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824537 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763863 8.638426 13.543821 9.826003 44 H 3.362192 5.082795 4.954848 9.800178 6.064190 45 H 2.556704 3.870136 3.483912 8.044567 4.413734 46 H 2.756316 4.798900 4.170232 8.520042 5.051937 47 H 2.703364 4.533281 4.421759 9.433929 5.597708 48 H 3.435156 5.727177 5.397663 10.191036 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969131 9.001202 8.951522 7.851814 6.651566 27 C 8.629581 9.523761 9.272715 8.061651 6.992802 28 C 10.015886 10.908196 10.631946 9.400230 8.358338 29 C 10.781469 11.774893 11.625483 10.447693 9.322470 30 C 10.267537 11.364186 11.378696 10.293606 9.075450 31 C 8.911669 10.034851 10.111946 9.078063 7.825085 32 H 7.842162 8.271950 7.995013 7.246002 6.760613 33 H 9.008457 9.964275 10.021277 9.128902 8.081783 34 H 5.033259 5.923278 5.770246 4.663021 3.473500 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177815 8.955692 8.572884 7.310719 6.345545 42 H 11.860113 12.841123 12.662306 11.464761 10.363029 43 H 11.002495 12.152011 12.249440 11.209526 9.957840 44 H 7.009840 8.164826 8.485271 7.726515 6.497991 45 H 5.332678 6.430660 6.739302 6.041340 4.860190 46 H 6.416355 7.395328 7.257584 6.091044 4.863685 47 H 6.811939 7.961172 8.093212 7.110825 5.799063 48 H 7.819024 8.911514 8.890394 7.765935 6.489641 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422692 6.202821 6.990157 7.062979 33 H 3.023751 3.494100 3.862145 3.852096 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008484 5.061356 4.101102 36 H 7.271917 8.291043 9.587809 10.018605 9.198270 37 H 8.272824 9.075224 10.448457 11.099836 10.460967 38 H 9.976801 10.542752 11.928112 12.766013 12.310996 39 H 8.078122 8.101678 9.384557 10.524630 10.513304 40 H 5.842186 6.070946 7.414470 8.425330 8.267202 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973919 4.903730 4.955804 4.027121 45 H 3.453104 4.465716 5.684366 6.108043 5.412634 46 H 3.330249 3.685963 4.787274 5.492697 5.259215 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665281 3.207410 3.967531 4.284915 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375214 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969354 4.922945 0.000000 35 H 2.821326 7.100269 4.720831 3.481762 0.000000 36 H 7.828066 8.716044 8.491593 5.176624 5.218849 37 H 9.081390 8.303373 9.184882 5.562241 6.814865 38 H 10.966962 9.020320 10.801462 6.945583 8.936778 39 H 9.376424 7.299123 9.407913 4.962580 8.061070 40 H 7.075005 6.415109 7.504584 2.705058 5.604125 41 H 3.371173 5.063764 4.074928 3.175280 4.530897 42 H 3.392059 7.749073 4.614314 6.934011 6.070669 43 H 2.137670 7.868339 3.948383 6.553170 4.571866 44 H 2.794453 5.162732 2.689582 3.640505 2.568623 45 H 4.095213 4.609906 3.795316 2.551382 3.053845 46 H 4.260978 7.304634 6.152227 2.619819 3.063715 47 H 4.434543 8.526435 6.747285 3.867971 2.518158 48 H 3.081186 7.766451 5.620252 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324944 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303759 4.963535 4.307103 0.000000 40 H 4.756819 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734818 9.995709 7.248861 5.381743 42 H 11.086742 12.184369 13.836690 11.499558 9.446311 43 H 9.712740 11.112615 13.068044 11.481097 9.189808 44 H 5.968992 7.012524 8.966046 8.252787 6.073920 45 H 4.769158 5.426141 7.242951 6.626421 4.572950 46 H 5.815107 6.862371 8.426552 6.310634 3.969448 47 H 5.433240 7.012685 8.901421 7.516273 5.117764 48 H 6.732369 8.112310 9.908608 8.019872 5.635960 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506311 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524191 6.456851 6.094370 4.759446 4.398747 47 H 4.917296 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190040 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595104711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051130435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2233 1235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2257 855. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 3 cycles NFock= 3 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 -0.000000317 -0.000003082 -0.000001924 2 9 -0.000000501 -0.000001504 -0.000000883 3 9 0.000002212 0.000002852 0.000001370 4 8 0.000000641 0.000000801 0.000000409 5 7 -0.000001990 0.000000655 0.000001071 6 7 -0.000002375 0.000001446 0.000001312 7 7 -0.000002755 0.000002297 0.000002077 8 7 0.000000430 -0.000000967 -0.000000655 9 7 0.000000074 0.000001724 0.000001160 10 6 -0.000002773 0.000002290 0.000002183 11 6 -0.000002493 0.000001108 0.000001265 12 6 -0.000001361 -0.000000216 0.000000122 13 6 0.000000118 -0.000000144 -0.000000097 14 6 0.000000822 -0.000001204 -0.000001077 15 6 0.000002325 -0.000001109 -0.000001261 16 6 0.000000441 -0.000001727 -0.000001087 17 6 -0.000000357 -0.000002697 -0.000001624 18 6 -0.000000008 -0.000001456 -0.000001069 19 6 -0.000000082 0.000001282 0.000000683 20 6 -0.000000024 -0.000000793 -0.000000567 21 6 -0.000000771 -0.000001260 -0.000000603 22 6 -0.000000766 -0.000000598 -0.000000213 23 6 0.000000132 0.000000457 0.000000369 24 6 0.000000755 0.000000985 0.000000512 25 6 0.000000746 0.000000337 0.000000019 26 6 0.000000544 0.000000282 0.000000042 27 6 0.000001179 0.000001387 0.000000695 28 6 0.000001560 0.000001786 0.000000747 29 6 0.000001159 0.000001074 0.000000446 30 6 0.000000483 -0.000000059 -0.000000093 31 6 0.000000277 -0.000000436 -0.000000401 32 1 -0.000003029 0.000003065 0.000002683 33 1 -0.000002286 0.000000811 0.000000999 34 1 0.000000555 0.000000494 0.000000126 35 1 0.000000383 -0.000001963 -0.000001358 36 1 -0.000000769 -0.000003299 -0.000002005 37 1 -0.000001377 -0.000002118 -0.000001059 38 1 -0.000001343 -0.000000944 -0.000000316 39 1 0.000001346 0.000001860 0.000000892 40 1 0.000001328 0.000000665 0.000000157 41 1 0.000001520 0.000001969 0.000000957 42 1 0.000001463 0.000001386 0.000000573 43 1 0.000000226 -0.000000647 -0.000000462 44 1 -0.000001839 -0.000001032 -0.000000210 45 1 -0.000001736 -0.000000671 -0.000000076 46 1 0.000002778 -0.000000362 -0.000000846 47 1 0.000002789 -0.000001872 -0.000001837 48 1 0.000002666 -0.000000853 -0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001388 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 0.000000032 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= 1.09D-10 DEPred=-5.98D-12 R=-1.82D+01 Trust test=-1.82D+01 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.93695698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 -0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09610 D14 -1.55950 -0.00000 0.00000 -0.00001 -0.00001 -1.55950 D15 2.58407 -0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53484 -0.00000 0.00000 -0.00001 -0.00001 0.53484 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66616 D19 -2.71537 -0.00000 0.00000 -0.00001 -0.00001 -2.71538 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 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0.03181 -0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-6.517457D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981724 6.703365 2 9 0 -2.019125 10.795486 2.824708 3 9 0 2.458102 9.483315 0.049519 4 8 0 1.048858 8.394397 4.501523 5 7 0 1.084613 11.154928 5.098721 6 7 0 2.103598 10.869118 5.935407 7 7 0 2.711658 12.476433 4.463106 8 7 0 -0.528919 7.361619 6.475424 9 7 0 3.815436 4.270365 11.915545 10 6 0 3.051754 11.688489 5.515759 11 6 0 1.465388 12.105467 4.226602 12 6 0 -0.144989 10.402898 5.142849 13 6 0 -0.085088 9.167215 4.201969 14 6 0 -1.387789 8.320206 4.370316 15 6 0 -1.375316 7.097888 3.445201 16 6 0 -1.519083 7.872605 5.797878 17 6 0 -2.201536 7.295839 8.059982 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017121 4.742027 11.213145 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089565 6.420070 10.051924 22 6 0 0.857720 5.856834 10.892157 23 6 0 2.035656 5.320765 10.350530 24 6 0 2.253403 5.355793 8.965939 25 6 0 1.296621 5.918302 8.134727 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200294 9.326764 2.029627 28 6 0 1.345768 9.805283 0.735361 29 6 0 0.387840 10.604193 0.126929 30 6 0 -0.755480 10.928777 0.851344 31 6 0 -0.898598 10.448956 2.144232 32 1 0 4.022045 11.722455 5.992466 33 1 0 0.811005 12.491637 3.458159 34 1 0 0.855568 7.946884 5.349864 35 1 0 -2.243422 8.954077 4.123290 36 1 0 -2.739604 7.103061 8.977558 37 1 0 -0.985869 6.854393 10.483507 38 1 0 0.697899 5.836658 11.965255 39 1 0 3.166207 4.940390 8.551270 40 1 0 1.456560 5.940848 7.062124 41 1 0 1.970594 8.710533 2.476546 42 1 0 0.536247 10.961485 -0.886378 43 1 0 -1.537084 11.549961 0.426746 44 1 0 -0.973295 11.057952 4.870498 45 1 0 -0.280340 10.077086 6.175392 46 1 0 -0.495815 6.482837 3.648751 47 1 0 -2.271333 6.491212 3.599233 48 1 0 -1.345534 7.410965 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890320 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412419 3.864391 5.493196 2.824616 0.000000 6 N 5.910260 5.165143 6.057210 3.048401 1.349096 7 N 7.602422 5.281121 5.338801 4.407880 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346031 9 N 9.345299 12.619929 13.031491 8.923526 10.065967 10 C 7.191941 5.809735 5.924103 3.986391 2.080445 11 C 6.560660 3.977837 5.030824 3.744479 1.345030 12 C 4.052740 3.006707 5.793421 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900253 2.441304 3.831317 15 C 3.744719 3.804173 5.649426 2.945058 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247552 17 C 1.715163 6.299912 9.521807 4.943129 5.870299 18 C 2.541923 6.308952 8.757194 4.029347 5.287239 19 C 8.184716 11.505390 12.141617 7.890484 9.068962 20 C 3.980243 7.582669 9.428239 4.687318 5.980281 21 C 4.700862 8.666032 10.766716 6.000077 6.952107 22 C 6.075454 9.886873 11.544496 6.878660 7.853992 23 C 6.760071 10.151443 11.118278 6.680708 7.907176 24 C 6.290422 9.249836 9.827558 5.533087 7.067632 25 C 4.973109 7.935830 8.912292 4.403704 6.056776 26 C 5.254107 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351046 2.646226 3.574200 28 C 7.602111 4.082693 1.345856 4.032708 4.574785 29 C 7.847050 3.620508 2.355493 4.945423 5.050496 30 C 6.924632 2.347068 3.613778 4.796094 4.634360 31 C 5.592083 1.355991 4.072803 3.683832 3.627743 32 H 7.984316 6.884017 6.540511 4.705181 3.122399 33 H 6.735193 3.359735 4.835468 4.234685 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.226000 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211841 10.601492 6.004571 6.788787 37 H 4.427231 8.675081 11.297799 6.503527 7.195653 38 H 6.777358 10.748106 12.584959 7.897626 8.693839 39 H 7.115857 9.693468 9.665369 5.728332 7.407673 40 H 4.910991 7.321447 7.920151 3.569706 5.583899 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013279 43 H 7.365885 2.559652 4.513849 5.766150 5.371842 44 H 4.112580 2.312553 6.123382 3.364487 2.072794 45 H 3.470345 3.842727 6.736315 2.720303 2.045497 46 H 4.222262 4.647414 5.539221 2.601403 5.140876 47 H 3.518833 4.380671 6.627270 3.931908 5.938104 48 H 4.645730 3.477142 4.927383 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418632 6.380602 0.000000 9 N 9.068406 11.139871 7.617361 0.000000 10 C 1.321541 1.358160 5.697716 9.826954 0.000000 11 C 2.203607 1.321642 5.615920 11.226370 2.086229 12 C 2.429331 3.594723 3.342534 9.958029 3.465684 13 C 3.269805 4.340611 2.936964 9.934408 4.233513 14 C 4.597417 5.838519 2.467393 10.020242 5.689192 15 C 5.703170 6.831416 3.157244 10.328868 6.705205 16 C 4.703384 6.393436 1.304071 8.880263 5.960965 17 C 5.984674 7.994720 2.304951 7.760336 7.305169 18 C 5.194359 7.310562 1.376132 6.856446 6.497376 19 C 8.138200 10.270218 6.471682 1.163244 8.984138 20 C 5.559809 7.790012 2.454844 5.389724 6.779429 21 C 6.445906 8.704095 3.724366 4.831495 7.628952 22 C 7.158533 9.412167 4.867718 3.508887 8.229681 23 C 7.090991 9.290980 5.075291 2.592341 8.059489 24 C 6.293117 8.437359 4.238788 3.509740 7.255628 25 C 5.477116 7.648020 2.858155 4.832671 6.575297 26 C 3.964587 4.233876 4.395561 11.256473 4.548127 27 C 4.295338 4.257518 5.159175 11.407783 4.599865 28 C 5.361579 4.785059 6.514159 12.717354 5.413784 29 C 6.062377 5.263824 7.187358 13.814385 6.108324 30 C 5.833144 5.240335 6.663799 13.698330 6.068687 31 C 4.854144 4.745712 5.331747 12.485017 5.339374 32 H 2.100447 2.150474 6.321504 9.521512 1.081605 33 H 3.231117 2.150031 6.100521 12.171413 3.146382 34 H 3.231082 4.974758 1.877824 8.086147 4.341700 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847954 8.886487 3.348829 7.721688 8.157819 37 H 6.807940 9.029079 4.065810 5.637415 8.021808 38 H 7.978767 10.218810 5.828279 3.489238 9.021117 39 H 6.566712 8.585549 4.881132 3.491243 7.400288 40 H 5.096665 7.144511 2.510963 5.648938 6.162082 41 H 4.079325 4.321759 4.904912 10.593075 4.390209 42 H 7.000133 5.970298 8.263760 14.812609 6.916912 43 H 6.638030 5.933158 7.425975 14.616240 6.853807 44 H 3.261435 3.969501 4.054150 10.892014 4.124919 45 H 2.523503 4.200100 2.743278 9.134700 3.759598 46 H 5.587952 6.846478 2.960310 9.582369 6.570371 47 H 6.615421 7.835774 3.473627 10.542388 7.682448 48 H 6.030455 6.810518 4.158384 11.272832 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160563 4.732110 4.781806 3.914735 4.692337 18 C 6.613924 4.330557 4.227251 3.662228 4.346127 19 C 10.268394 8.882167 8.852264 8.889933 9.229547 20 C 7.312349 5.297716 5.226338 4.916487 5.464771 21 C 8.287098 6.321788 6.462878 6.129973 6.764715 22 C 9.156654 7.397748 7.523704 7.324270 7.872980 23 C 9.157504 7.596264 7.556290 7.515290 7.904205 24 C 8.284949 6.770640 6.533826 6.570067 6.832353 25 C 7.320037 5.580428 5.284992 5.210182 5.524701 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558090 2.529177 3.631826 3.688565 28 C 4.182574 4.690998 3.804189 4.784421 4.698672 29 C 4.496916 5.048156 4.346782 5.135736 5.139438 30 C 4.208233 4.366493 3.844374 4.425790 4.667762 31 C 3.559315 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522501 4.802870 5.820025 34 H 4.350564 2.660070 1.921380 2.476194 3.053749 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079456 5.685591 5.840671 4.953335 5.698094 37 H 8.528265 6.466962 6.754130 6.299306 7.053276 38 H 9.988681 8.252650 8.483766 8.258402 8.858907 39 H 8.540133 7.240190 6.881380 7.045738 7.166043 40 H 6.785484 5.114535 4.578931 4.582302 4.737129 41 H 3.852727 3.801179 2.722402 3.875236 3.838494 42 H 5.321143 6.093249 5.431090 6.189596 6.110976 43 H 4.874662 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982826 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423900 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933891 12.644181 9.045527 31 C 4.513503 6.829048 6.574373 11.408202 7.713345 32 H 6.750060 7.912175 7.014552 8.774493 7.084396 33 H 5.677944 7.566273 7.154223 11.183166 8.003302 34 H 2.417685 4.136966 3.113553 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824541 2.747034 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766226 4.026585 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048372 9.604958 13.828769 10.569448 43 H 6.509403 8.763866 8.638428 13.543823 9.826005 44 H 3.362195 5.082803 4.954853 9.800179 6.064193 45 H 2.556705 3.870144 3.483916 8.044567 4.413737 46 H 2.756317 4.798898 4.170233 8.520047 5.051939 47 H 2.703362 4.533275 4.421756 9.433931 5.597706 48 H 3.435156 5.727175 5.397663 10.191041 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969142 9.001212 8.951524 7.851806 6.651557 27 C 8.629592 9.523771 9.272717 8.061643 6.992792 28 C 10.015897 10.908206 10.631948 9.400222 8.358329 29 C 10.781480 11.774903 11.625485 10.447685 9.322461 30 C 10.267548 11.364196 11.378697 10.293599 9.075442 31 C 8.911680 10.034861 10.111948 9.078056 7.825078 32 H 7.842182 8.271967 7.995004 7.245966 6.760577 33 H 9.008479 9.964293 10.021274 9.128878 8.081760 34 H 5.033269 5.923287 5.770248 4.663014 3.473490 35 H 6.797720 8.063967 8.383912 7.524649 6.151379 36 H 2.939973 4.261397 5.278705 5.289914 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177825 8.955702 8.572886 7.310710 6.345534 42 H 11.860124 12.841133 12.662308 11.464753 10.363021 43 H 11.002506 12.152021 12.249442 11.209519 9.957833 44 H 7.009858 8.164841 8.485273 7.726503 6.497978 45 H 5.332698 6.430676 6.739303 6.041326 4.860174 46 H 6.416354 7.395328 7.257589 6.091053 4.863693 47 H 6.811930 7.961165 8.093213 7.110833 5.799071 48 H 7.819024 8.911515 8.890398 7.765941 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515600 5.422703 6.202835 6.990170 7.062988 33 H 3.023744 3.494090 3.862137 3.852091 3.419340 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291043 9.587809 10.018605 9.198271 37 H 8.272843 9.075242 10.448475 11.099855 10.460987 38 H 9.976816 10.542768 11.928128 12.766028 12.311011 39 H 8.078107 8.101662 9.384541 10.524614 10.513290 40 H 5.842167 6.070925 7.414450 8.425312 8.267185 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955807 4.027123 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685956 4.787266 5.492690 5.259210 47 H 4.009711 4.749339 5.680515 6.003724 5.435135 48 H 2.665281 3.207407 3.967526 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375220 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969351 4.922937 0.000000 35 H 2.821327 7.100268 4.720832 3.481761 0.000000 36 H 7.828068 8.716047 8.491604 5.176626 5.218848 37 H 9.081410 8.303414 9.184922 5.562258 6.814872 38 H 10.966977 9.020352 10.801491 6.945596 8.936783 39 H 9.376411 7.299064 9.407874 4.962566 8.061066 40 H 7.074989 6.415049 7.504541 2.705034 5.604120 41 H 3.371173 5.063774 4.074917 3.175279 4.530895 42 H 3.392059 7.749087 4.614310 6.934010 6.070668 43 H 2.137670 7.868348 3.948384 6.553170 4.571866 44 H 2.794455 5.162732 2.689587 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551380 3.053844 46 H 4.260975 7.304633 6.152217 2.619820 3.063714 47 H 4.434543 8.526434 6.747282 3.867971 2.518159 48 H 3.081184 7.766454 5.620246 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324931 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303766 4.963535 4.307103 0.000000 40 H 4.756828 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734835 9.995724 7.248844 5.381720 42 H 11.086742 12.184388 13.836706 11.499542 9.446293 43 H 9.712742 11.112634 13.068059 11.481083 9.189793 44 H 5.969000 7.012556 8.966068 8.252765 6.073893 45 H 4.769166 5.426176 7.242976 6.626397 4.572918 46 H 5.815105 6.862368 8.426550 6.310646 3.969463 47 H 5.433233 7.012670 8.901410 7.516286 5.117782 48 H 6.732365 8.112308 9.908608 8.019880 5.635968 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506313 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524184 6.456844 6.094366 4.759446 4.398747 47 H 4.917292 6.927232 6.016206 4.914889 4.843464 48 H 3.562542 5.190035 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593484717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049510551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 4.97D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3617 722. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003125 -0.000001991 2 9 -0.000000470 -0.000001525 -0.000000873 3 9 0.000002192 0.000002870 0.000001371 4 8 0.000000632 0.000000784 0.000000328 5 7 -0.000002089 0.000000664 0.000000852 6 7 -0.000002241 0.000001434 0.000001492 7 7 -0.000002836 0.000002163 0.000002142 8 7 0.000000423 -0.000000903 -0.000000756 9 7 -0.000000016 0.000001797 0.000001078 10 6 -0.000002729 0.000002386 0.000002039 11 6 -0.000002305 0.000001328 0.000001391 12 6 -0.000001503 -0.000000472 0.000000078 13 6 0.000000215 -0.000000108 -0.000000125 14 6 0.000000742 -0.000001343 -0.000000945 15 6 0.000002384 -0.000001045 -0.000001190 16 6 0.000000348 -0.000001592 -0.000001225 17 6 -0.000000501 -0.000002645 -0.000001652 18 6 -0.000000012 -0.000001500 -0.000000940 19 6 0.000000229 0.000001066 0.000000945 20 6 0.000000013 -0.000000839 -0.000000426 21 6 -0.000000786 -0.000001203 -0.000000679 22 6 -0.000000769 -0.000000565 -0.000000216 23 6 -0.000000099 0.000000589 0.000000303 24 6 0.000000769 0.000000969 0.000000371 25 6 0.000000733 0.000000292 0.000000024 26 6 0.000000506 0.000000299 0.000000098 27 6 0.000001280 0.000001415 0.000000584 28 6 0.000001534 0.000001758 0.000000864 29 6 0.000001206 0.000001076 0.000000419 30 6 0.000000543 -0.000000054 -0.000000196 31 6 0.000000164 -0.000000421 -0.000000270 32 1 -0.000003069 0.000003062 0.000002657 33 1 -0.000002311 0.000000780 0.000001024 34 1 0.000000560 0.000000450 0.000000241 35 1 0.000000366 -0.000001949 -0.000001357 36 1 -0.000000711 -0.000003329 -0.000001984 37 1 -0.000001359 -0.000002067 -0.000001063 38 1 -0.000001312 -0.000000915 -0.000000288 39 1 0.000001355 0.000001801 0.000000898 40 1 0.000001306 0.000000641 0.000000111 41 1 0.000001502 0.000001980 0.000000945 42 1 0.000001451 0.000001390 0.000000587 43 1 0.000000211 -0.000000642 -0.000000472 44 1 -0.000001854 -0.000000984 -0.000000296 45 1 -0.000001739 -0.000000648 -0.000000016 46 1 0.000002748 -0.000000369 -0.000000864 47 1 0.000002777 -0.000001893 -0.000001856 48 1 0.000002667 -0.000000859 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003329 RMS 0.000001387 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 0.000000043 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= -3.23D-11 DEPred=-6.52D-12 R= 4.95D+00 Trust test= 4.95D+00 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-4.12017891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.498464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981724 6.703363 2 9 0 -2.019128 10.795475 2.824705 3 9 0 2.458117 9.483337 0.049530 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084604 11.154928 5.098723 6 7 0 2.103594 10.869116 5.935402 7 7 0 2.711639 12.476449 4.463115 8 7 0 -0.528919 7.361612 6.475420 9 7 0 3.815435 4.270360 11.915541 10 6 0 3.051743 11.688496 5.515759 11 6 0 1.465370 12.105478 4.226613 12 6 0 -0.144994 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387788 8.320198 4.370312 15 6 0 -1.375310 7.097880 3.445198 16 6 0 -1.519083 7.872599 5.797874 17 6 0 -2.201534 7.295843 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742022 11.213142 20 6 0 0.112479 6.452949 8.663843 21 6 0 -0.089543 6.420112 10.051926 22 6 0 0.857741 5.856875 10.892159 23 6 0 2.035654 5.320762 10.350527 24 6 0 2.253381 5.355746 8.965932 25 6 0 1.296600 5.918257 8.134720 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200302 9.326772 2.029632 28 6 0 1.345779 9.805296 0.735368 29 6 0 0.387849 10.604203 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898597 10.448952 2.144232 32 1 0 4.022036 11.722463 5.992462 33 1 0 0.810982 12.491651 3.458175 34 1 0 0.855568 7.946880 5.349864 35 1 0 -2.243422 8.954067 4.123284 36 1 0 -2.739599 7.103066 8.977560 37 1 0 -0.985828 6.854472 10.483511 38 1 0 0.697938 5.836734 11.965260 39 1 0 3.166168 4.940308 8.551259 40 1 0 1.456521 5.940772 7.062114 41 1 0 1.970603 8.710544 2.476553 42 1 0 0.536258 10.961499 -0.886370 43 1 0 -1.537081 11.549959 0.426746 44 1 0 -0.973302 11.057943 4.870496 45 1 0 -0.280346 10.077080 6.175392 46 1 0 -0.495809 6.482830 3.648751 47 1 0 -2.271326 6.491203 3.599225 48 1 0 -1.345523 7.410958 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890313 0.000000 3 F 8.733503 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412410 3.864391 5.493187 2.824620 0.000000 6 N 5.910254 5.165142 6.057191 3.048398 1.349096 7 N 7.602412 5.281119 5.338794 4.407890 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031487 8.923523 10.065969 10 C 7.191935 5.809733 5.924084 3.986394 2.080445 11 C 6.560649 3.977837 5.030824 3.744491 1.345030 12 C 4.052730 3.006708 5.793417 2.422943 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744725 3.804171 5.649436 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923545 4.247550 17 C 1.715163 6.299907 9.521808 4.943126 5.870289 18 C 2.541923 6.308948 8.757194 4.029344 5.287234 19 C 8.184715 11.505388 12.141613 7.890481 9.068963 20 C 3.980243 7.582666 9.428238 4.687315 5.980277 21 C 4.700863 8.666015 10.766700 6.000059 6.952073 22 C 6.075454 9.886858 11.544481 6.878645 7.853963 23 C 6.760069 10.151440 11.118275 6.680705 7.907176 24 C 6.290419 9.249846 9.827570 5.533100 7.067662 25 C 4.973106 7.935841 8.912306 4.403719 6.056809 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351046 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620508 2.355493 4.945423 5.050489 30 C 6.924630 2.347068 3.613778 4.796094 4.634355 31 C 5.592079 1.355991 4.072803 3.683832 3.627740 32 H 7.984310 6.884015 6.540487 4.705182 3.122399 33 H 6.735179 3.359735 4.835481 4.234699 2.133798 34 H 4.082472 4.770200 5.746513 0.978423 3.226004 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451464 7.211836 10.601493 6.004567 6.788776 37 H 4.427233 8.675052 11.297771 6.503497 7.195592 38 H 6.777360 10.748084 12.584934 7.897603 8.693793 39 H 7.115853 9.693487 9.665394 5.728356 7.407726 40 H 4.910985 7.321469 7.920182 3.569744 5.583963 41 H 6.562220 4.515097 2.593322 2.247236 3.692666 42 H 8.885881 4.508840 2.598926 5.990174 6.013272 43 H 7.365882 2.559652 4.513849 5.766150 5.371838 44 H 4.112568 2.312553 6.123376 3.364487 2.072793 45 H 3.470334 3.842728 6.736312 2.720305 2.045498 46 H 4.222266 4.647414 5.539234 2.601402 5.140878 47 H 3.518843 4.380667 6.627280 3.931908 5.938105 48 H 4.645735 3.477142 4.927391 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380607 0.000000 9 N 9.068410 11.139880 7.617360 0.000000 10 C 1.321541 1.358160 5.697721 9.826962 0.000000 11 C 2.203606 1.321642 5.615923 11.226376 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269801 4.340615 2.936963 9.934406 4.233513 14 C 4.597417 5.838522 2.467392 10.020240 5.689193 15 C 5.703167 6.831421 3.157242 10.328863 6.705205 16 C 4.703384 6.393436 1.304071 8.880262 5.960966 17 C 5.984668 7.994711 2.304952 7.760335 7.305162 18 C 5.194356 7.310559 1.376132 6.856445 6.497374 19 C 8.138203 10.270226 6.471681 1.163244 8.984145 20 C 5.559808 7.790013 2.454844 5.389723 6.779430 21 C 6.445871 8.704059 3.724361 4.831496 7.628916 22 C 7.158502 9.412136 4.867715 3.508887 8.229649 23 C 7.090993 9.290987 5.075289 2.592341 8.059495 24 C 6.293155 8.437403 4.238790 3.509740 7.255673 25 C 5.477156 7.648065 2.858159 4.832670 6.575343 26 C 3.964579 4.233877 4.395560 11.256470 4.548121 27 C 4.295323 4.257516 5.159176 11.407779 4.599854 28 C 5.361562 4.785053 6.514160 12.717350 5.413769 29 C 6.062363 5.263816 7.187358 13.814382 6.108310 30 C 5.833135 5.240329 6.663798 13.698327 6.068676 31 C 4.854138 4.745710 5.331746 12.485014 5.339368 32 H 2.100448 2.150474 6.321509 9.521523 1.081604 33 H 3.231117 2.150031 6.100524 12.171417 3.146382 34 H 3.231082 4.974768 1.877823 8.086144 4.341705 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847946 8.886475 3.348828 7.721685 8.157810 37 H 6.807877 9.029012 4.065802 5.637417 8.021741 38 H 7.978717 10.218757 5.828274 3.489238 9.021063 39 H 6.566775 8.585624 4.881136 3.491242 7.400364 40 H 5.096740 7.144592 2.510970 5.648939 6.162165 41 H 4.079309 4.321759 4.904913 10.593071 4.390198 42 H 7.000118 5.970288 8.263761 14.812605 6.916896 43 H 6.638023 5.933150 7.425974 14.616237 6.853798 44 H 3.261437 3.969497 4.054149 10.892014 4.124919 45 H 2.523507 4.200100 2.743278 9.134700 3.759601 46 H 5.587950 6.846487 2.960306 9.582362 6.570374 47 H 6.615420 7.835778 3.473628 10.542387 7.682450 48 H 6.030449 6.810521 4.158381 11.272826 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742311 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505849 1.501838 2.481118 17 C 7.160552 4.732100 4.781802 3.914735 4.692342 18 C 6.613920 4.330550 4.227247 3.662227 4.346128 19 C 10.268398 8.882165 8.852261 8.889931 9.229543 20 C 7.312347 5.297711 5.226335 4.916486 5.464770 21 C 8.287063 6.321759 6.462860 6.129968 6.764719 22 C 9.156624 7.397723 7.523689 7.324265 7.872982 23 C 9.157507 7.596261 7.556287 7.515288 7.904201 24 C 8.284986 6.770660 6.533838 6.570069 6.832344 25 C 7.320074 5.580451 5.285006 5.210185 5.524693 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688572 28 C 4.182574 4.690994 3.804189 4.784424 4.698680 29 C 4.496914 5.048153 4.346782 5.135738 5.139445 30 C 4.208230 4.366491 3.844374 4.425791 4.667766 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593404 7.550276 33 H 1.080671 2.848672 3.522509 4.802874 5.820034 34 H 4.350574 2.660071 1.921381 2.476194 3.053747 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079442 5.685580 5.840667 4.953336 5.698100 37 H 8.528201 6.466912 6.754099 6.299296 7.053282 38 H 9.988632 8.252613 8.483743 8.258395 8.858912 39 H 8.540196 7.240226 6.881402 7.045743 7.166031 40 H 6.785554 5.114581 4.578962 4.582309 4.737114 41 H 3.852733 3.801176 2.722401 3.875240 3.838501 42 H 5.321140 6.093245 5.431090 6.189598 6.110984 43 H 4.874659 5.049287 4.694473 5.099544 5.381285 44 H 2.731124 1.090579 2.193336 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769086 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204961 6.706512 27 C 4.869222 7.215420 6.517948 10.423896 7.311291 28 C 6.129577 8.516499 7.877231 11.756439 8.695975 29 C 6.577051 8.976825 8.524915 12.813360 9.496712 30 C 5.864424 8.200837 7.933888 12.644178 9.045524 31 C 4.513502 6.829044 6.574370 11.408199 7.713342 32 H 6.750062 7.912170 7.014552 8.774504 7.084399 33 H 5.677943 7.566260 7.154217 11.183170 8.003300 34 H 2.417685 4.136963 3.113550 7.022922 3.710319 35 H 2.120965 4.271891 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824534 2.747042 2.727876 4.584583 2.163027 38 H 6.862695 5.078104 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673416 3.409659 40 H 3.766229 4.026577 2.681055 4.593855 2.152746 41 H 4.889912 7.112158 6.239022 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763863 8.638425 13.543821 9.826003 44 H 3.362191 5.082792 4.954846 9.800178 6.064188 45 H 2.556703 3.870132 3.483909 8.044567 4.413732 46 H 2.756316 4.798901 4.170232 8.520041 5.051936 47 H 2.703365 4.533285 4.421761 9.433930 5.597710 48 H 3.435156 5.727179 5.397663 10.191035 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402046 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969125 9.001196 8.951521 7.851818 6.651571 27 C 8.629575 9.523756 9.272714 8.061655 6.992807 28 C 10.015880 10.908190 10.631945 9.400234 8.358343 29 C 10.781463 11.774887 11.625482 10.447697 9.322474 30 C 10.267531 11.364180 11.378694 10.293610 9.075454 31 C 8.911663 10.034845 10.111945 9.078067 7.825090 32 H 7.842146 8.271936 7.995013 7.246016 6.760627 33 H 9.008444 9.964264 10.021276 9.128912 8.081794 34 H 5.033253 5.923272 5.770245 4.663024 3.473505 35 H 6.797714 8.063962 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177809 8.955687 8.572883 7.310723 6.345550 42 H 11.860107 12.841117 12.662304 11.464765 10.363034 43 H 11.002489 12.152006 12.249439 11.209530 9.957844 44 H 7.009830 8.164819 8.485270 7.726521 6.497999 45 H 5.332667 6.430651 6.739301 6.041347 4.860199 46 H 6.416357 7.395328 7.257583 6.091041 4.863681 47 H 6.811944 7.961176 8.093213 7.110821 5.799059 48 H 7.819025 8.911514 8.890393 7.765932 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422688 6.202815 6.990153 7.062976 33 H 3.023755 3.494104 3.862148 3.852099 3.419345 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761177 4.047410 5.008486 5.061357 4.101103 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272813 9.075213 10.448446 11.099825 10.460957 38 H 9.976792 10.542744 11.928104 12.766004 12.310988 39 H 8.078130 8.101686 9.384566 10.524638 10.513312 40 H 5.842197 6.070957 7.414480 8.425340 8.267211 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736703 3.973917 4.903727 4.955803 4.027120 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685967 4.787278 5.492700 5.259217 47 H 4.009713 4.749345 5.680523 6.003730 5.435137 48 H 2.665282 3.207412 3.967534 4.284918 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375212 0.000000 33 H 2.970138 4.162347 0.000000 34 H 4.428718 4.969355 4.922948 0.000000 35 H 2.821326 7.100269 4.720831 3.481762 0.000000 36 H 7.828065 8.716040 8.491588 5.176622 5.218849 37 H 9.081380 8.303347 9.184860 5.562231 6.814860 38 H 10.966954 9.020297 10.801444 6.945576 8.936776 39 H 9.376432 7.299149 9.407932 4.962587 8.061073 40 H 7.075014 6.415137 7.504606 2.705071 5.604128 41 H 3.371173 5.063759 4.074932 3.175281 4.530898 42 H 3.392059 7.749067 4.614316 6.934011 6.070670 43 H 2.137671 7.868337 3.948385 6.553170 4.571866 44 H 2.794452 5.162732 2.689579 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053845 46 H 4.260979 7.304634 6.152231 2.619819 3.063715 47 H 4.434543 8.526435 6.747288 3.867972 2.518158 48 H 3.081186 7.766449 5.620256 3.720714 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324951 0.000000 38 H 4.727221 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756814 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734808 9.995701 7.248870 5.381755 42 H 11.086742 12.184359 13.836682 11.499566 9.446321 43 H 9.712739 11.112605 13.068036 11.481104 9.189817 44 H 5.968989 7.012508 8.966033 8.252799 6.073934 45 H 4.769153 5.426121 7.242938 6.626434 4.572967 46 H 5.815108 6.862374 8.426553 6.310629 3.969442 47 H 5.433244 7.012693 8.901428 7.516267 5.117755 48 H 6.732371 8.112311 9.908609 8.019869 5.635956 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952275 4.506310 0.000000 45 H 4.540441 7.163625 6.065944 1.773425 0.000000 46 H 3.524195 6.456854 6.094371 4.759446 4.398747 47 H 4.917299 6.927239 6.016207 4.914887 4.843465 48 H 3.562547 5.190043 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596132412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052158090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000030 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 8. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2254 852. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000300 -0.000003067 -0.000001938 2 9 -0.000000511 -0.000001500 -0.000000872 3 9 0.000002199 0.000002851 0.000001385 4 8 0.000000677 0.000000800 0.000000446 5 7 -0.000002042 0.000000772 0.000000999 6 7 -0.000002302 0.000001376 0.000001433 7 7 -0.000002885 0.000002241 0.000002081 8 7 0.000000454 -0.000000971 -0.000000686 9 7 0.000000101 0.000001701 0.000001185 10 6 -0.000002733 0.000002332 0.000002150 11 6 -0.000002441 0.000001130 0.000001178 12 6 -0.000001366 -0.000000187 0.000000113 13 6 0.000000033 -0.000000192 -0.000000082 14 6 0.000000849 -0.000001162 -0.000001063 15 6 0.000002293 -0.000001131 -0.000001281 16 6 0.000000347 -0.000001716 -0.000001125 17 6 -0.000000280 -0.000002704 -0.000001661 18 6 -0.000000017 -0.000001507 -0.000000905 19 6 -0.000000114 0.000001312 0.000000658 20 6 -0.000000047 -0.000000757 -0.000000646 21 6 -0.000000737 -0.000001288 -0.000000603 22 6 -0.000000801 -0.000000582 -0.000000200 23 6 0.000000135 0.000000453 0.000000340 24 6 0.000000760 0.000000979 0.000000526 25 6 0.000000725 0.000000358 0.000000046 26 6 0.000000613 0.000000245 0.000000016 27 6 0.000001179 0.000001383 0.000000685 28 6 0.000001542 0.000001801 0.000000737 29 6 0.000001209 0.000001042 0.000000447 30 6 0.000000473 -0.000000045 -0.000000103 31 6 0.000000242 -0.000000423 -0.000000404 32 1 -0.000003031 0.000003050 0.000002700 33 1 -0.000002256 0.000000799 0.000001047 34 1 0.000000564 0.000000497 0.000000092 35 1 0.000000399 -0.000001970 -0.000001359 36 1 -0.000000792 -0.000003289 -0.000002003 37 1 -0.000001378 -0.000002124 -0.000001048 38 1 -0.000001336 -0.000000946 -0.000000324 39 1 0.000001348 0.000001860 0.000000892 40 1 0.000001342 0.000000656 0.000000154 41 1 0.000001511 0.000001974 0.000000959 42 1 0.000001460 0.000001388 0.000000574 43 1 0.000000217 -0.000000642 -0.000000459 44 1 -0.000001841 -0.000001039 -0.000000180 45 1 -0.000001728 -0.000000687 -0.000000077 46 1 0.000002793 -0.000000364 -0.000000843 47 1 0.000002804 -0.000001858 -0.000001834 48 1 0.000002668 -0.000000850 -0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001388 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 0.000000035 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= 6.82D-12 DEPred=-1.50D-11 R=-4.55D-01 Trust test=-4.55D-01 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.57212792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 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0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000020 0.000004 NO Predicted change in Energy=-9.251723D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981726 6.703365 2 9 0 -2.019125 10.795483 2.824707 3 9 0 2.458106 9.483320 0.049522 4 8 0 1.048858 8.394396 4.501523 5 7 0 1.084610 11.154929 5.098720 6 7 0 2.103597 10.869120 5.935404 7 7 0 2.711652 12.476439 4.463106 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270360 11.915544 10 6 0 3.051751 11.688493 5.515757 11 6 0 1.465383 12.105471 4.226603 12 6 0 -0.144990 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375314 7.097886 3.445201 16 6 0 -1.519083 7.872604 5.797878 17 6 0 -2.201535 7.295842 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742023 11.213144 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089560 6.420078 10.051924 22 6 0 0.857724 5.856842 10.892158 23 6 0 2.035655 5.320762 10.350529 24 6 0 2.253397 5.355781 8.965938 25 6 0 1.296616 5.918291 8.134726 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200297 9.326766 2.029628 28 6 0 1.345771 9.805285 0.735363 29 6 0 0.387842 10.604195 0.126931 30 6 0 -0.755479 10.928777 0.851345 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022043 11.722460 5.992462 33 1 0 0.810997 12.491640 3.458161 34 1 0 0.855568 7.946883 5.349865 35 1 0 -2.243422 8.954075 4.123289 36 1 0 -2.739602 7.103065 8.977559 37 1 0 -0.985859 6.854410 10.483508 38 1 0 0.697908 5.836674 11.965257 39 1 0 3.166198 4.940370 8.551268 40 1 0 1.456551 5.940830 7.062122 41 1 0 1.970597 8.710536 2.476548 42 1 0 0.536250 10.961488 -0.886376 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973297 11.057950 4.870498 45 1 0 -0.280340 10.077085 6.175392 46 1 0 -0.495813 6.482835 3.648751 47 1 0 -2.271330 6.491209 3.599232 48 1 0 -1.345531 7.410963 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412416 3.864390 5.493193 2.824617 0.000000 6 N 5.910258 5.165143 6.057205 3.048400 1.349096 7 N 7.602418 5.281119 5.338799 4.407883 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619929 13.031491 8.923526 10.065971 10 C 7.191940 5.809733 5.924097 3.986392 2.080445 11 C 6.560656 3.977836 5.030823 3.744482 1.345030 12 C 4.052736 3.006708 5.793420 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744721 3.804173 5.649428 2.945058 5.024435 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299911 9.521807 4.943128 5.870297 18 C 2.541923 6.308951 8.757194 4.029347 5.287239 19 C 8.184716 11.505391 12.141616 7.890484 9.068965 20 C 3.980243 7.582669 9.428238 4.687318 5.980282 21 C 4.700862 8.666029 10.766713 6.000073 6.952102 22 C 6.075454 9.886870 11.544493 6.878657 7.853988 23 C 6.760071 10.151443 11.118277 6.680708 7.907179 24 C 6.290422 9.249839 9.827561 5.533091 7.067641 25 C 4.973109 7.935832 8.912295 4.403707 6.056785 26 C 5.254106 2.376366 3.627589 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574782 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924631 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984314 6.884016 6.540504 4.705182 3.122399 33 H 6.735187 3.359733 4.835471 4.234689 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226002 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788784 37 H 4.427232 8.675075 11.297793 6.503520 7.195641 38 H 6.777358 10.748102 12.584953 7.897621 8.693831 39 H 7.115856 9.693473 9.665374 5.728338 7.407687 40 H 4.910990 7.321452 7.920158 3.569715 5.583915 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013277 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112574 2.312554 6.123381 3.364487 2.072794 45 H 3.470342 3.842728 6.736314 2.720303 2.045497 46 H 4.222264 4.647414 5.539223 2.601402 5.140876 47 H 3.518836 4.380670 6.627272 3.931908 5.938105 48 H 4.645732 3.477142 4.927385 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380605 0.000000 9 N 9.068411 11.139878 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203607 1.321642 5.615922 11.226375 2.086229 12 C 2.429331 3.594722 3.342535 9.958030 3.465684 13 C 3.269804 4.340612 2.936964 9.934408 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831416 3.157243 10.328866 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960967 17 C 5.984673 7.994718 2.304952 7.760336 7.305168 18 C 5.194360 7.310563 1.376132 6.856446 6.497378 19 C 8.138205 10.270224 6.471682 1.163244 8.984145 20 C 5.559812 7.790015 2.454844 5.389724 6.779432 21 C 6.445902 8.704090 3.724365 4.831495 7.628948 22 C 7.158529 9.412164 4.867718 3.508887 8.229678 23 C 7.090995 9.290986 5.075290 2.592341 8.059495 24 C 6.293130 8.437373 4.238788 3.509740 7.255643 25 C 5.477129 7.648034 2.858156 4.832671 6.575312 26 C 3.964584 4.233875 4.395561 11.256473 4.548125 27 C 4.295334 4.257516 5.159175 11.407783 4.599862 28 C 5.361574 4.785056 6.514159 12.717353 5.413779 29 C 6.062373 5.263821 7.187358 13.814385 6.108319 30 C 5.833141 5.240331 6.663799 13.698330 6.068683 31 C 4.854142 4.745710 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321508 9.521522 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231083 4.974762 1.877824 8.086147 4.341702 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847953 8.886484 3.348829 7.721688 8.157818 37 H 6.807929 9.029067 4.065809 5.637416 8.021796 38 H 7.978759 10.218802 5.828278 3.489238 9.021109 39 H 6.566730 8.585570 4.881133 3.491243 7.400310 40 H 5.096685 7.144532 2.510964 5.648938 6.162105 41 H 4.079321 4.321759 4.904912 10.593074 4.390206 42 H 7.000128 5.970294 8.263760 14.812609 6.916906 43 H 6.638027 5.933154 7.425975 14.616240 6.853803 44 H 3.261435 3.969500 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743278 9.134701 3.759599 46 H 5.587952 6.846480 2.960308 9.582367 6.570372 47 H 6.615421 7.835775 3.473627 10.542386 7.682449 48 H 6.030454 6.810519 4.158383 11.272830 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501838 2.481118 17 C 7.160560 4.732107 4.781805 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268398 8.882168 8.852264 8.889933 9.229545 20 C 7.312350 5.297715 5.226337 4.916487 5.464770 21 C 8.287092 6.321782 6.462874 6.129972 6.764716 22 C 9.156650 7.397743 7.523701 7.324269 7.872980 23 C 9.157508 7.596264 7.556290 7.515289 7.904203 24 C 8.284960 6.770646 6.533829 6.570067 6.832350 25 C 7.320047 5.580434 5.284995 5.210182 5.524699 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631827 3.688566 28 C 4.182573 4.690997 3.804189 4.784422 4.698674 29 C 4.496914 5.048156 4.346782 5.135736 5.139439 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820026 34 H 4.350568 2.660071 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079452 5.685587 5.840669 4.953335 5.698096 37 H 8.528253 6.466951 6.754123 6.299304 7.053278 38 H 9.988673 8.252642 8.483761 8.258401 8.858908 39 H 8.540150 7.240199 6.881385 7.045739 7.166039 40 H 6.785502 5.114546 4.578938 4.582304 4.737125 41 H 3.852728 3.801178 2.722401 3.875237 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874660 5.049288 4.694473 5.099544 5.381282 44 H 2.731128 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574373 11.408202 7.713345 32 H 6.750062 7.912175 7.014554 8.774502 7.084400 33 H 5.677943 7.566269 7.154222 11.183170 8.003303 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569448 43 H 6.509403 8.763865 8.638427 13.543823 9.826005 44 H 3.362193 5.082798 4.954851 9.800179 6.064192 45 H 2.556705 3.870140 3.483914 8.044568 4.413736 46 H 2.756317 4.798899 4.170232 8.520045 5.051938 47 H 2.703363 4.533278 4.421757 9.433929 5.597706 48 H 3.435156 5.727176 5.397663 10.191039 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969138 9.001209 8.951524 7.851809 6.651560 27 C 8.629589 9.523768 9.272717 8.061646 6.992796 28 C 10.015894 10.908203 10.631947 9.400225 8.358332 29 C 10.781477 11.774900 11.625485 10.447688 9.322464 30 C 10.267545 11.364193 11.378697 10.293602 9.075445 31 C 8.911677 10.034858 10.111948 9.078059 7.825081 32 H 7.842179 8.271965 7.995012 7.245983 6.760593 33 H 9.008472 9.964288 10.021277 9.128888 8.081769 34 H 5.033266 5.923284 5.770248 4.663016 3.473494 35 H 6.797719 8.063966 8.383912 7.524649 6.151380 36 H 2.939975 4.261398 5.278705 5.289913 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177822 8.955699 8.572886 7.310713 6.345538 42 H 11.860120 12.841130 12.662307 11.464756 10.363024 43 H 11.002503 12.152018 12.249442 11.209522 9.957836 44 H 7.009852 8.164836 8.485272 7.726507 6.497983 45 H 5.332691 6.430671 6.739303 6.041331 4.860180 46 H 6.416354 7.395327 7.257586 6.091049 4.863690 47 H 6.811932 7.961167 8.093212 7.110829 5.799067 48 H 7.819024 8.911514 8.890396 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515597 5.422698 6.202829 6.990164 7.062984 33 H 3.023745 3.494093 3.862139 3.852092 3.419340 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271918 8.291043 9.587809 10.018605 9.198270 37 H 8.272837 9.075236 10.448469 11.099849 10.460981 38 H 9.976811 10.542763 11.928123 12.766023 12.311006 39 H 8.078113 8.101668 9.384547 10.524620 10.513295 40 H 5.842174 6.070932 7.414457 8.425318 8.267190 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027124 45 H 3.453105 4.465716 5.684368 6.108044 5.412635 46 H 3.330246 3.685958 4.787268 5.492692 5.259211 47 H 4.009712 4.749340 5.680517 6.003726 5.435135 48 H 2.665281 3.207408 3.967528 4.284912 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375217 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969353 4.922940 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716046 8.491599 5.176625 5.218848 37 H 9.081404 8.303403 9.184909 5.562253 6.814870 38 H 10.966972 9.020345 10.801483 6.945592 8.936782 39 H 9.376415 7.299089 9.407889 4.962571 8.061067 40 H 7.074994 6.415073 7.504557 2.705042 5.604122 41 H 3.371173 5.063770 4.074921 3.175279 4.530896 42 H 3.392059 7.749081 4.614310 6.934010 6.070669 43 H 2.137670 7.868344 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689585 3.640505 2.568624 45 H 4.095214 4.609905 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152220 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867971 2.518159 48 H 3.081185 7.766453 5.620247 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324935 0.000000 38 H 4.727214 2.463013 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756825 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734829 9.995719 7.248850 5.381728 42 H 11.086742 12.184382 13.836701 11.499548 9.446299 43 H 9.712741 11.112628 13.068054 11.481088 9.189798 44 H 5.968995 7.012545 8.966061 8.252773 6.073902 45 H 4.769162 5.426164 7.242968 6.626406 4.572929 46 H 5.815107 6.862369 8.426550 6.310641 3.969457 47 H 5.433236 7.012675 8.901413 7.516280 5.117775 48 H 6.732367 8.112309 9.908608 8.019877 5.635965 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506313 0.000000 45 H 4.540443 7.163627 6.065946 1.773424 0.000000 46 H 3.524186 6.456846 6.094367 4.759446 4.398747 47 H 4.917293 6.927234 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593756063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049781839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2772 367. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000103 -0.000003131 -0.000001990 2 9 -0.000000452 -0.000001530 -0.000000880 3 9 0.000002193 0.000002866 0.000001371 4 8 0.000000658 0.000000791 0.000000327 5 7 -0.000002188 0.000000717 0.000000782 6 7 -0.000002150 0.000001410 0.000001587 7 7 -0.000002900 0.000002133 0.000002135 8 7 0.000000461 -0.000000892 -0.000000814 9 7 0.000000043 0.000001763 0.000001130 10 6 -0.000002739 0.000002402 0.000002002 11 6 -0.000002189 0.000001363 0.000001387 12 6 -0.000001534 -0.000000525 0.000000055 13 6 0.000000193 -0.000000091 -0.000000123 14 6 0.000000745 -0.000001346 -0.000000917 15 6 0.000002382 -0.000001051 -0.000001191 16 6 0.000000280 -0.000001576 -0.000001237 17 6 -0.000000497 -0.000002639 -0.000001685 18 6 -0.000000075 -0.000001508 -0.000000858 19 6 -0.000000048 0.000001228 0.000000700 20 6 0.000000017 -0.000000827 -0.000000461 21 6 -0.000000748 -0.000001233 -0.000000595 22 6 -0.000000605 -0.000000639 -0.000000268 23 6 -0.000000032 0.000000551 0.000000376 24 6 0.000000755 0.000000953 0.000000551 25 6 0.000000811 0.000000251 0.000000046 26 6 0.000000504 0.000000295 0.000000100 27 6 0.000001296 0.000001407 0.000000577 28 6 0.000001523 0.000001769 0.000000854 29 6 0.000001207 0.000001069 0.000000423 30 6 0.000000556 -0.000000057 -0.000000202 31 6 0.000000127 -0.000000396 -0.000000263 32 1 -0.000003073 0.000003059 0.000002660 33 1 -0.000002311 0.000000774 0.000001038 34 1 0.000000555 0.000000440 0.000000253 35 1 0.000000370 -0.000001948 -0.000001359 36 1 -0.000000711 -0.000003328 -0.000001983 37 1 -0.000001383 -0.000002063 -0.000001067 38 1 -0.000001330 -0.000000911 -0.000000336 39 1 0.000001318 0.000001830 0.000000892 40 1 0.000001302 0.000000653 0.000000091 41 1 0.000001504 0.000001976 0.000000950 42 1 0.000001447 0.000001389 0.000000592 43 1 0.000000213 -0.000000644 -0.000000468 44 1 -0.000001856 -0.000000978 -0.000000294 45 1 -0.000001732 -0.000000660 -0.000000005 46 1 0.000002749 -0.000000371 -0.000000865 47 1 0.000002779 -0.000001892 -0.000001856 48 1 0.000002667 -0.000000858 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000001387 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 0.000000042 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= -4.09D-12 DEPred=-9.25D-12 R= 4.42D-01 Trust test= 4.42D-01 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.00005733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 -0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.763011D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703364 2 9 0 -2.019128 10.795474 2.824704 3 9 0 2.458119 9.483336 0.049531 4 8 0 1.048859 8.394393 4.501524 5 7 0 1.084603 11.154929 5.098722 6 7 0 2.103594 10.869119 5.935400 7 7 0 2.711636 12.476452 4.463112 8 7 0 -0.528919 7.361612 6.475420 9 7 0 3.815433 4.270356 11.915540 10 6 0 3.051742 11.688500 5.515756 11 6 0 1.465368 12.105480 4.226611 12 6 0 -0.144995 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387787 8.320198 4.370312 15 6 0 -1.375309 7.097880 3.445198 16 6 0 -1.519083 7.872599 5.797875 17 6 0 -2.201533 7.295845 8.059983 18 6 0 -0.887850 7.036260 7.763463 19 6 0 3.017119 4.742020 11.213141 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089543 6.420112 10.051926 22 6 0 0.857742 5.856874 10.892159 23 6 0 2.035654 5.320760 10.350526 24 6 0 2.253380 5.355744 8.965932 25 6 0 1.296599 5.918256 8.134720 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200303 9.326772 2.029632 28 6 0 1.345780 9.805295 0.735369 29 6 0 0.387850 10.604202 0.126935 30 6 0 -0.755475 10.928778 0.851346 31 6 0 -0.898596 10.448952 2.144232 32 1 0 4.022036 11.722468 5.992458 33 1 0 0.810978 12.491651 3.458174 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243422 8.954067 4.123284 36 1 0 -2.739598 7.103070 8.977561 37 1 0 -0.985827 6.854473 10.483511 38 1 0 0.697939 5.836734 11.965261 39 1 0 3.166166 4.940305 8.551259 40 1 0 1.456520 5.940770 7.062114 41 1 0 1.970604 8.710544 2.476553 42 1 0 0.536259 10.961499 -0.886370 43 1 0 -1.537080 11.549958 0.426746 44 1 0 -0.973303 11.057942 4.870496 45 1 0 -0.280345 10.077080 6.175393 46 1 0 -0.495808 6.482829 3.648752 47 1 0 -2.271325 6.491202 3.599226 48 1 0 -1.345522 7.410957 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241398 4.795003 0.000000 5 N 5.412408 3.864390 5.493186 2.824620 0.000000 6 N 5.910254 5.165142 6.057189 3.048399 1.349096 7 N 7.602411 5.281117 5.338793 4.407891 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346034 9 N 9.345298 12.619927 13.031487 8.923523 10.065972 10 C 7.191934 5.809731 5.924082 3.986395 2.080445 11 C 6.560647 3.977834 5.030824 3.744492 1.345030 12 C 4.052728 3.006708 5.793417 2.422943 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744726 3.804172 5.649436 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299906 9.521808 4.943125 5.870289 18 C 2.541923 6.308948 8.757194 4.029344 5.287235 19 C 8.184714 11.505388 12.141613 7.890481 9.068966 20 C 3.980243 7.582666 9.428238 4.687315 5.980279 21 C 4.700863 8.666015 10.766700 6.000059 6.952074 22 C 6.075455 9.886859 11.544480 6.878644 7.853965 23 C 6.760069 10.151441 11.118274 6.680705 7.907179 24 C 6.290419 9.249846 9.827570 5.533100 7.067666 25 C 4.973106 7.935841 8.912307 4.403720 6.056812 26 C 5.254104 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574776 29 C 7.847050 3.620509 2.355493 4.945424 5.050488 30 C 6.924629 2.347068 3.613778 4.796094 4.634353 31 C 5.592078 1.355991 4.072803 3.683832 3.627739 32 H 7.984311 6.884013 6.540484 4.705183 3.122399 33 H 6.735176 3.359732 4.835481 4.234701 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226005 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211835 10.601493 6.004567 6.788775 37 H 4.427233 8.675052 11.297771 6.503497 7.195593 38 H 6.777360 10.748085 12.584934 7.897603 8.693794 39 H 7.115853 9.693488 9.665394 5.728357 7.407731 40 H 4.910985 7.321470 7.920183 3.569745 5.583967 41 H 6.562220 4.515097 2.593322 2.247236 3.692666 42 H 8.885880 4.508840 2.598926 5.990174 6.013270 43 H 7.365881 2.559652 4.513849 5.766150 5.371836 44 H 4.112565 2.312553 6.123377 3.364487 2.072793 45 H 3.470333 3.842729 6.736312 2.720304 2.045498 46 H 4.222267 4.647414 5.539234 2.601402 5.140878 47 H 3.518845 4.380667 6.627280 3.931908 5.938105 48 H 4.645736 3.477142 4.927391 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418637 6.380609 0.000000 9 N 9.068414 11.139886 7.617360 0.000000 10 C 1.321541 1.358160 5.697724 9.826969 0.000000 11 C 2.203607 1.321642 5.615925 11.226380 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269801 4.340615 2.936963 9.934406 4.233513 14 C 4.597417 5.838522 2.467392 10.020239 5.689194 15 C 5.703167 6.831420 3.157241 10.328862 6.705206 16 C 4.703385 6.393437 1.304071 8.880262 5.960968 17 C 5.984669 7.994711 2.304952 7.760335 7.305163 18 C 5.194359 7.310561 1.376132 6.856445 6.497377 19 C 8.138208 10.270231 6.471681 1.163244 8.984152 20 C 5.559812 7.790017 2.454844 5.389723 6.779434 21 C 6.445874 8.704062 3.724361 4.831495 7.628920 22 C 7.158506 9.412140 4.867715 3.508887 8.229654 23 C 7.090997 9.290992 5.075289 2.592341 8.059501 24 C 6.293160 8.437409 4.238790 3.509739 7.255680 25 C 5.477161 7.648070 2.858159 4.832670 6.575349 26 C 3.964578 4.233875 4.395560 11.256470 4.548120 27 C 4.295322 4.257515 5.159176 11.407779 4.599852 28 C 5.361561 4.785051 6.514160 12.717349 5.413766 29 C 6.062361 5.263813 7.187358 13.814382 6.108307 30 C 5.833133 5.240325 6.663798 13.698327 6.068674 31 C 4.854136 4.745707 5.331746 12.485014 5.339366 32 H 2.100447 2.150474 6.321512 9.521531 1.081604 33 H 3.231117 2.150031 6.100525 12.171421 3.146382 34 H 3.231084 4.974771 1.877823 8.086143 4.341707 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847947 8.886475 3.348828 7.721685 8.157811 37 H 6.807879 9.029014 4.065802 5.637417 8.021744 38 H 7.978720 10.218760 5.828274 3.489238 9.021068 39 H 6.566781 8.585631 4.881136 3.491242 7.400372 40 H 5.096746 7.144597 2.510970 5.648938 6.162172 41 H 4.079308 4.321760 4.904913 10.593070 4.390197 42 H 7.000116 5.970285 8.263761 14.812605 6.916892 43 H 6.638021 5.933147 7.425974 14.616237 6.853795 44 H 3.261437 3.969497 4.054148 10.892014 4.124919 45 H 2.523507 4.200100 2.743278 9.134700 3.759601 46 H 5.587950 6.846487 2.960305 9.582360 6.570374 47 H 6.615420 7.835778 3.473627 10.542385 7.682450 48 H 6.030449 6.810521 4.158380 11.272824 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505848 1.501838 2.481118 17 C 7.160551 4.732099 4.781801 3.914736 4.692342 18 C 6.613921 4.330550 4.227247 3.662227 4.346128 19 C 10.268402 8.882166 8.852261 8.889931 9.229541 20 C 7.312349 5.297711 5.226335 4.916486 5.464770 21 C 8.287065 6.321759 6.462860 6.129968 6.764718 22 C 9.156627 7.397724 7.523689 7.324265 7.872981 23 C 9.157510 7.596262 7.556287 7.515287 7.904200 24 C 8.284990 6.770662 6.533838 6.570069 6.832343 25 C 7.320078 5.580452 5.285006 5.210185 5.524692 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688572 28 C 4.182574 4.690994 3.804189 4.784424 4.698681 29 C 4.496912 5.048153 4.346782 5.135738 5.139445 30 C 4.208228 4.366491 3.844374 4.425791 4.667766 31 C 3.559313 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522509 4.802873 5.820034 34 H 4.350576 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079441 5.685579 5.840666 4.953336 5.698100 37 H 8.528202 6.466911 6.754099 6.299296 7.053282 38 H 9.988634 8.252613 8.483743 8.258395 8.858911 39 H 8.540201 7.240228 6.881402 7.045742 7.166029 40 H 6.785559 5.114583 4.578962 4.582309 4.737112 41 H 3.852733 3.801176 2.722401 3.875240 3.838501 42 H 5.321138 6.093245 5.431090 6.189598 6.110984 43 H 4.874656 5.049287 4.694473 5.099544 5.381285 44 H 2.731124 1.090579 2.193336 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403091 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717579 1.402858 26 C 3.850555 6.217556 5.716515 10.204961 6.706512 27 C 4.869222 7.215420 6.517948 10.423896 7.311291 28 C 6.129577 8.516499 7.877231 11.756439 8.695975 29 C 6.577051 8.976824 8.524915 12.813360 9.496712 30 C 5.864424 8.200837 7.933888 12.644178 9.045524 31 C 4.513502 6.829043 6.574370 11.408199 7.713342 32 H 6.750063 7.912172 7.014555 8.774511 7.084404 33 H 5.677942 7.566259 7.154218 11.183173 8.003301 34 H 2.417685 4.136963 3.113550 7.022922 3.710319 35 H 2.120965 4.271891 4.332028 9.781651 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747042 2.727876 4.584582 2.163027 38 H 6.862695 5.078104 4.648515 2.672579 3.409081 39 H 6.175033 5.882357 4.631273 2.673415 3.409659 40 H 3.766228 4.026577 2.681055 4.593855 2.152746 41 H 4.889912 7.112158 6.239022 9.652582 6.843386 42 H 7.644923 10.048371 9.604957 13.828765 10.569446 43 H 6.509402 8.763862 8.638425 13.543820 9.826003 44 H 3.362190 5.082790 4.954845 9.800178 6.064188 45 H 2.556703 3.870131 3.483909 8.044567 4.413732 46 H 2.756316 4.798901 4.170232 8.520039 5.051935 47 H 2.703365 4.533286 4.421761 9.433928 5.597709 48 H 3.435156 5.727179 5.397663 10.191034 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969125 9.001196 8.951521 7.851818 6.651571 27 C 8.629575 9.523756 9.272714 8.061655 6.992807 28 C 10.015880 10.908190 10.631944 9.400235 8.358343 29 C 10.781463 11.774887 11.625482 10.447697 9.322475 30 C 10.267531 11.364181 11.378695 10.293610 9.075454 31 C 8.911663 10.034846 10.111945 9.078067 7.825090 32 H 7.842151 8.271942 7.995020 7.246024 6.760634 33 H 9.008445 9.964265 10.021279 9.128915 8.081797 34 H 5.033253 5.923272 5.770245 4.663025 3.473506 35 H 6.797714 8.063962 8.383911 7.524652 6.151383 36 H 2.939981 4.261402 5.278702 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177808 8.955686 8.572883 7.310723 6.345550 42 H 11.860107 12.841117 12.662304 11.464765 10.363034 43 H 11.002489 12.152006 12.249439 11.209530 9.957845 44 H 7.009830 8.164818 8.485271 7.726522 6.497999 45 H 5.332667 6.430651 6.739301 6.041348 4.860200 46 H 6.416356 7.395327 7.257581 6.091039 4.863679 47 H 6.811943 7.961175 8.093211 7.110819 5.799057 48 H 7.819024 8.911513 8.890392 7.765931 6.489638 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515591 5.422686 6.202813 6.990149 7.062973 33 H 3.023754 3.494105 3.862149 3.852097 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272813 9.075213 10.448446 11.099825 10.460957 38 H 9.976792 10.542744 11.928103 12.766004 12.310987 39 H 8.078130 8.101687 9.384566 10.524638 10.513312 40 H 5.842197 6.070958 7.414481 8.425340 8.267211 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903728 4.955804 4.027121 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685967 4.787278 5.492700 5.259217 47 H 4.009713 4.749345 5.680523 6.003730 5.435137 48 H 2.665282 3.207412 3.967534 4.284918 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375210 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969357 4.922950 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828064 8.716041 8.491586 5.176622 5.218849 37 H 9.081380 8.303350 9.184860 5.562231 6.814861 38 H 10.966954 9.020302 10.801445 6.945576 8.936776 39 H 9.376432 7.299158 9.407936 4.962588 8.061072 40 H 7.075015 6.415144 7.504609 2.705072 5.604128 41 H 3.371173 5.063758 4.074934 3.175280 4.530898 42 H 3.392059 7.749064 4.614315 6.934011 6.070670 43 H 2.137670 7.868334 3.948382 6.553170 4.571866 44 H 2.794453 5.162732 2.689579 3.640505 2.568622 45 H 4.095214 4.609908 3.795315 2.551382 3.053846 46 H 4.260979 7.304635 6.152231 2.619818 3.063715 47 H 4.434543 8.526435 6.747287 3.867971 2.518158 48 H 3.081187 7.766449 5.620255 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324952 0.000000 38 H 4.727221 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734807 9.995700 7.248870 5.381756 42 H 11.086742 12.184359 13.836681 11.499566 9.446321 43 H 9.712739 11.112605 13.068036 11.481104 9.189817 44 H 5.968986 7.012507 8.966033 8.252800 6.073935 45 H 4.769152 5.426121 7.242938 6.626435 4.572968 46 H 5.815109 6.862374 8.426552 6.310627 3.969440 47 H 5.433245 7.012693 8.901427 7.516264 5.117753 48 H 6.732371 8.112311 9.908608 8.019867 5.635954 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952276 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524195 6.456854 6.094371 4.759445 4.398747 47 H 4.917299 6.927239 6.016208 4.914886 4.843466 48 H 3.562547 5.190043 4.588581 4.421625 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596070760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052096411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3358. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2354 1271. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 923. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3096 1478. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000354 -0.000003058 -0.000001929 2 9 -0.000000498 -0.000001503 -0.000000881 3 9 0.000002217 0.000002848 0.000001369 4 8 0.000000654 0.000000803 0.000000443 5 7 -0.000001988 0.000000737 0.000001055 6 7 -0.000002375 0.000001433 0.000001323 7 7 -0.000002781 0.000002315 0.000002049 8 7 0.000000434 -0.000000976 -0.000000639 9 7 0.000000072 0.000001722 0.000001158 10 6 -0.000002756 0.000002260 0.000002224 11 6 -0.000002545 0.000001043 0.000001234 12 6 -0.000001331 -0.000000175 0.000000114 13 6 0.000000071 -0.000000144 -0.000000102 14 6 0.000000840 -0.000001175 -0.000001087 15 6 0.000002307 -0.000001122 -0.000001275 16 6 0.000000426 -0.000001751 -0.000001064 17 6 -0.000000296 -0.000002706 -0.000001650 18 6 0.000000019 -0.000001480 -0.000001030 19 6 -0.000000013 0.000001247 0.000000747 20 6 -0.000000040 -0.000000770 -0.000000615 21 6 -0.000000776 -0.000001262 -0.000000636 22 6 -0.000000839 -0.000000562 -0.000000187 23 6 0.000000134 0.000000455 0.000000345 24 6 0.000000754 0.000000990 0.000000455 25 6 0.000000707 0.000000365 0.000000018 26 6 0.000000584 0.000000255 0.000000012 27 6 0.000001155 0.000001387 0.000000710 28 6 0.000001547 0.000001789 0.000000757 29 6 0.000001185 0.000001060 0.000000438 30 6 0.000000466 -0.000000052 -0.000000082 31 6 0.000000275 -0.000000446 -0.000000394 32 1 -0.000003012 0.000003063 0.000002695 33 1 -0.000002268 0.000000817 0.000001018 34 1 0.000000559 0.000000495 0.000000096 35 1 0.000000390 -0.000001968 -0.000001360 36 1 -0.000000788 -0.000003292 -0.000001998 37 1 -0.000001371 -0.000002127 -0.000001055 38 1 -0.000001340 -0.000000949 -0.000000299 39 1 0.000001362 0.000001855 0.000000890 40 1 0.000001335 0.000000660 0.000000175 41 1 0.000001512 0.000001975 0.000000954 42 1 0.000001462 0.000001389 0.000000567 43 1 0.000000220 -0.000000642 -0.000000463 44 1 -0.000001836 -0.000001043 -0.000000184 45 1 -0.000001727 -0.000000679 -0.000000093 46 1 0.000002785 -0.000000362 -0.000000844 47 1 0.000002795 -0.000001867 -0.000001835 48 1 0.000002667 -0.000000853 -0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001388 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 0.000000038 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= 5.91D-12 DEPred=-9.76D-12 R=-6.06D-01 Trust test=-6.06D-01 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.77209735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -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 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.546458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981727 6.703365 2 9 0 -2.019125 10.795483 2.824707 3 9 0 2.458106 9.483320 0.049522 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084610 11.154929 5.098721 6 7 0 2.103596 10.869120 5.935405 7 7 0 2.711652 12.476439 4.463107 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270360 11.915543 10 6 0 3.051750 11.688493 5.515758 11 6 0 1.465383 12.105471 4.226603 12 6 0 -0.144990 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375314 7.097886 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295843 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742023 11.213144 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089560 6.420079 10.051924 22 6 0 0.857725 5.856842 10.892158 23 6 0 2.035655 5.320762 10.350529 24 6 0 2.253397 5.355780 8.965937 25 6 0 1.296616 5.918291 8.134725 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200297 9.326766 2.029628 28 6 0 1.345771 9.805285 0.735363 29 6 0 0.387842 10.604195 0.126931 30 6 0 -0.755479 10.928777 0.851345 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022042 11.722460 5.992464 33 1 0 0.810998 12.491640 3.458161 34 1 0 0.855568 7.946883 5.349864 35 1 0 -2.243422 8.954075 4.123288 36 1 0 -2.739602 7.103066 8.977560 37 1 0 -0.985859 6.854411 10.483508 38 1 0 0.697908 5.836675 11.965256 39 1 0 3.166197 4.940369 8.551267 40 1 0 1.456550 5.940829 7.062122 41 1 0 1.970597 8.710536 2.476548 42 1 0 0.536250 10.961488 -0.886376 43 1 0 -1.537083 11.549959 0.426746 44 1 0 -0.973298 11.057950 4.870498 45 1 0 -0.280341 10.077085 6.175392 46 1 0 -0.495812 6.482835 3.648751 47 1 0 -2.271330 6.491209 3.599232 48 1 0 -1.345531 7.410963 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412415 3.864390 5.493194 2.824617 0.000000 6 N 5.910257 5.165143 6.057205 3.048400 1.349096 7 N 7.602418 5.281119 5.338799 4.407882 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619929 13.031491 8.923526 10.065970 10 C 7.191938 5.809734 5.924098 3.986392 2.080445 11 C 6.560655 3.977836 5.030823 3.744482 1.345030 12 C 4.052736 3.006708 5.793420 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744722 3.804173 5.649428 2.945058 5.024435 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299910 9.521807 4.943128 5.870296 18 C 2.541923 6.308951 8.757194 4.029347 5.287239 19 C 8.184716 11.505390 12.141616 7.890484 9.068965 20 C 3.980243 7.582669 9.428238 4.687318 5.980281 21 C 4.700862 8.666029 10.766712 6.000073 6.952101 22 C 6.075454 9.886870 11.544493 6.878657 7.853987 23 C 6.760071 10.151443 11.118277 6.680708 7.907179 24 C 6.290422 9.249839 9.827561 5.533091 7.067641 25 C 4.973109 7.935833 8.912295 4.403708 6.056786 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574783 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984313 6.884016 6.540505 4.705182 3.122399 33 H 6.735187 3.359734 4.835471 4.234688 2.133798 34 H 4.082473 4.770199 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788783 37 H 4.427232 8.675075 11.297793 6.503520 7.195640 38 H 6.777358 10.748102 12.584953 7.897621 8.693830 39 H 7.115856 9.693473 9.665375 5.728338 7.407688 40 H 4.910990 7.321452 7.920158 3.569715 5.583916 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013277 43 H 7.365883 2.559652 4.513849 5.766150 5.371841 44 H 4.112574 2.312554 6.123381 3.364487 2.072794 45 H 3.470341 3.842728 6.736314 2.720303 2.045497 46 H 4.222265 4.647414 5.539223 2.601402 5.140876 47 H 3.518837 4.380670 6.627272 3.931908 5.938105 48 H 4.645732 3.477142 4.927385 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380605 0.000000 9 N 9.068411 11.139877 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826961 0.000000 11 C 2.203607 1.321642 5.615922 11.226375 2.086229 12 C 2.429331 3.594722 3.342535 9.958030 3.465684 13 C 3.269804 4.340612 2.936964 9.934408 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831416 3.157243 10.328866 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984672 7.994717 2.304952 7.760336 7.305167 18 C 5.194360 7.310562 1.376132 6.856446 6.497377 19 C 8.138204 10.270224 6.471682 1.163244 8.984144 20 C 5.559811 7.790015 2.454844 5.389724 6.779431 21 C 6.445900 8.704089 3.724365 4.831495 7.628946 22 C 7.158528 9.412162 4.867718 3.508887 8.229677 23 C 7.090995 9.290985 5.075290 2.592341 8.059495 24 C 6.293130 8.437373 4.238788 3.509740 7.255643 25 C 5.477129 7.648033 2.858156 4.832670 6.575312 26 C 3.964585 4.233875 4.395561 11.256473 4.548125 27 C 4.295334 4.257517 5.159175 11.407783 4.599862 28 C 5.361575 4.785056 6.514159 12.717353 5.413780 29 C 6.062373 5.263821 7.187358 13.814385 6.108320 30 C 5.833141 5.240332 6.663799 13.698330 6.068683 31 C 4.854142 4.745711 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321507 9.521521 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231083 4.974762 1.877824 8.086147 4.341702 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847951 8.886483 3.348829 7.721688 8.157816 37 H 6.807927 9.029065 4.065809 5.637416 8.021794 38 H 7.978758 10.218800 5.828278 3.489238 9.021108 39 H 6.566730 8.585570 4.881133 3.491243 7.400310 40 H 5.096686 7.144533 2.510964 5.648938 6.162105 41 H 4.079321 4.321759 4.904912 10.593074 4.390207 42 H 7.000129 5.970294 8.263760 14.812609 6.916907 43 H 6.638028 5.933154 7.425975 14.616240 6.853804 44 H 3.261435 3.969500 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743279 9.134701 3.759599 46 H 5.587952 6.846480 2.960308 9.582366 6.570372 47 H 6.615421 7.835775 3.473626 10.542386 7.682449 48 H 6.030454 6.810519 4.158382 11.272830 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501838 2.481118 17 C 7.160559 4.732106 4.781804 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268398 8.882168 8.852263 8.889933 9.229545 20 C 7.312350 5.297715 5.226337 4.916487 5.464770 21 C 8.287092 6.321782 6.462874 6.129972 6.764716 22 C 9.156649 7.397743 7.523701 7.324269 7.872980 23 C 9.157507 7.596264 7.556290 7.515289 7.904203 24 C 8.284961 6.770646 6.533829 6.570067 6.832350 25 C 7.320048 5.580434 5.284995 5.210182 5.524698 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631827 3.688566 28 C 4.182573 4.690997 3.804189 4.784422 4.698674 29 C 4.496914 5.048156 4.346782 5.135736 5.139439 30 C 4.208231 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820026 34 H 4.350567 2.660071 1.921380 2.476193 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079451 5.685586 5.840669 4.953335 5.698096 37 H 8.528252 6.466951 6.754123 6.299304 7.053278 38 H 9.988672 8.252642 8.483761 8.258401 8.858908 39 H 8.540151 7.240200 6.881385 7.045738 7.166039 40 H 6.785502 5.114546 4.578938 4.582304 4.737124 41 H 3.852728 3.801178 2.722401 3.875237 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874660 5.049288 4.694473 5.099544 5.381282 44 H 2.731128 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574372 11.408202 7.713345 32 H 6.750061 7.912174 7.014553 8.774501 7.084399 33 H 5.677943 7.566269 7.154222 11.183170 8.003303 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569448 43 H 6.509403 8.763864 8.638427 13.543823 9.826005 44 H 3.362193 5.082798 4.954851 9.800179 6.064192 45 H 2.556704 3.870140 3.483914 8.044568 4.413736 46 H 2.756317 4.798900 4.170232 8.520044 5.051938 47 H 2.703363 4.533278 4.421757 9.433928 5.597706 48 H 3.435156 5.727176 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969138 9.001208 8.951524 7.851809 6.651561 27 C 8.629588 9.523768 9.272717 8.061646 6.992796 28 C 10.015893 10.908202 10.631947 9.400225 8.358332 29 C 10.781476 11.774900 11.625485 10.447688 9.322464 30 C 10.267545 11.364193 11.378697 10.293602 9.075445 31 C 8.911676 10.034858 10.111948 9.078059 7.825081 32 H 7.842177 8.271964 7.995011 7.245983 6.760593 33 H 9.008472 9.964288 10.021277 9.128888 8.081769 34 H 5.033266 5.923284 5.770248 4.663017 3.473494 35 H 6.797719 8.063966 8.383912 7.524649 6.151380 36 H 2.939975 4.261399 5.278705 5.289913 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177821 8.955699 8.572885 7.310714 6.345538 42 H 11.860120 12.841130 12.662307 11.464756 10.363024 43 H 11.002502 12.152018 12.249441 11.209522 9.957836 44 H 7.009851 8.164836 8.485273 7.726508 6.497983 45 H 5.332691 6.430670 6.739303 6.041332 4.860180 46 H 6.416354 7.395327 7.257586 6.091049 4.863689 47 H 6.811932 7.961166 8.093211 7.110828 5.799067 48 H 7.819024 8.911514 8.890396 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422699 6.202830 6.990165 7.062984 33 H 3.023745 3.494093 3.862139 3.852091 3.419340 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061356 4.101102 36 H 7.271918 8.291043 9.587808 10.018605 9.198270 37 H 8.272837 9.075236 10.448469 11.099848 10.460980 38 H 9.976810 10.542762 11.928123 12.766023 12.311006 39 H 8.078113 8.101668 9.384547 10.524620 10.513295 40 H 5.842174 6.070933 7.414457 8.425318 8.267191 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027124 45 H 3.453105 4.465716 5.684368 6.108044 5.412635 46 H 3.330246 3.685958 4.787268 5.492692 5.259212 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967528 4.284912 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375217 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969353 4.922940 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716044 8.491598 5.176625 5.218848 37 H 9.081403 8.303400 9.184908 5.562252 6.814870 38 H 10.966972 9.020343 10.801482 6.945592 8.936782 39 H 9.376416 7.299090 9.407890 4.962571 8.061067 40 H 7.074995 6.415074 7.504558 2.705043 5.604122 41 H 3.371173 5.063771 4.074921 3.175279 4.530896 42 H 3.392059 7.749081 4.614310 6.934010 6.070669 43 H 2.137670 7.868344 3.948383 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152220 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620247 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324936 0.000000 38 H 4.727214 2.463013 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756825 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734829 9.995719 7.248850 5.381729 42 H 11.086742 12.184382 13.836701 11.499548 9.446300 43 H 9.712740 11.112628 13.068054 11.481088 9.189798 44 H 5.968994 7.012545 8.966060 8.252774 6.073903 45 H 4.769161 5.426164 7.242967 6.626406 4.572930 46 H 5.815107 6.862369 8.426550 6.310640 3.969457 47 H 5.433236 7.012675 8.901413 7.516279 5.117774 48 H 6.732367 8.112309 9.908607 8.019876 5.635964 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506313 0.000000 45 H 4.540443 7.163627 6.065946 1.773424 0.000000 46 H 3.524186 6.456846 6.094367 4.759446 4.398747 47 H 4.917293 6.927234 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594008435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050034211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3018 2542. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000162 -0.000003114 -0.000002010 2 9 -0.000000439 -0.000001530 -0.000000889 3 9 0.000002198 0.000002865 0.000001363 4 8 0.000000638 0.000000797 0.000000320 5 7 -0.000002050 0.000000744 0.000000800 6 7 -0.000002234 0.000001449 0.000001499 7 7 -0.000002870 0.000002225 0.000002040 8 7 0.000000382 -0.000000904 -0.000000707 9 7 0.000000021 0.000001776 0.000001111 10 6 -0.000002750 0.000002290 0.000002131 11 6 -0.000002336 0.000001272 0.000001421 12 6 -0.000001507 -0.000000493 0.000000064 13 6 0.000000218 -0.000000067 -0.000000138 14 6 0.000000730 -0.000001353 -0.000000936 15 6 0.000002391 -0.000001047 -0.000001190 16 6 0.000000366 -0.000001589 -0.000001229 17 6 -0.000000434 -0.000002664 -0.000001654 18 6 0.000000001 -0.000001500 -0.000000951 19 6 0.000000097 0.000001142 0.000000825 20 6 -0.000000008 -0.000000826 -0.000000458 21 6 -0.000000739 -0.000001229 -0.000000671 22 6 -0.000000686 -0.000000607 -0.000000240 23 6 -0.000000103 0.000000592 0.000000327 24 6 0.000000753 0.000000973 0.000000440 25 6 0.000000749 0.000000277 0.000000072 26 6 0.000000515 0.000000293 0.000000094 27 6 0.000001277 0.000001413 0.000000588 28 6 0.000001527 0.000001752 0.000000880 29 6 0.000001214 0.000001075 0.000000403 30 6 0.000000541 -0.000000050 -0.000000199 31 6 0.000000125 -0.000000414 -0.000000227 32 1 -0.000003048 0.000003076 0.000002656 33 1 -0.000002282 0.000000775 0.000001044 34 1 0.000000556 0.000000437 0.000000256 35 1 0.000000364 -0.000001946 -0.000001359 36 1 -0.000000719 -0.000003332 -0.000001977 37 1 -0.000001384 -0.000002076 -0.000001057 38 1 -0.000001325 -0.000000930 -0.000000320 39 1 0.000001346 0.000001829 0.000000903 40 1 0.000001316 0.000000659 0.000000106 41 1 0.000001500 0.000001980 0.000000941 42 1 0.000001448 0.000001389 0.000000587 43 1 0.000000210 -0.000000641 -0.000000473 44 1 -0.000001852 -0.000000990 -0.000000294 45 1 -0.000001738 -0.000000655 -0.000000012 46 1 0.000002744 -0.000000369 -0.000000865 47 1 0.000002774 -0.000001895 -0.000001855 48 1 0.000002666 -0.000000859 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000025 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= -3.23D-11 DEPred=-9.55D-12 R= 3.38D+00 Trust test= 3.38D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.07836187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 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2.09388 A59 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 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0.00000 3.14067 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 -0.00000 -0.00000 -0.00417 D96 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 -0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03181 D103 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-3.468412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981726 6.703364 2 9 0 -2.019126 10.795478 2.824706 3 9 0 2.458113 9.483329 0.049527 4 8 0 1.048859 8.394395 4.501524 5 7 0 1.084606 11.154929 5.098721 6 7 0 2.103595 10.869120 5.935402 7 7 0 2.711643 12.476447 4.463110 8 7 0 -0.528919 7.361614 6.475421 9 7 0 3.815433 4.270358 11.915542 10 6 0 3.051746 11.688497 5.515757 11 6 0 1.465374 12.105476 4.226608 12 6 0 -0.144993 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387788 8.320200 4.370313 15 6 0 -1.375311 7.097882 3.445199 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201534 7.295844 8.059983 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017119 4.742021 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089550 6.420099 10.051925 22 6 0 0.857734 5.856861 10.892159 23 6 0 2.035654 5.320761 10.350527 24 6 0 2.253387 5.355759 8.965934 25 6 0 1.296606 5.918270 8.134722 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200300 9.326770 2.029631 28 6 0 1.345776 9.805291 0.735366 29 6 0 0.387846 10.604199 0.126933 30 6 0 -0.755477 10.928777 0.851346 31 6 0 -0.898597 10.448953 2.144233 32 1 0 4.022039 11.722465 5.992460 33 1 0 0.810986 12.491647 3.458169 34 1 0 0.855569 7.946881 5.349865 35 1 0 -2.243422 8.954070 4.123286 36 1 0 -2.739600 7.103067 8.977560 37 1 0 -0.985840 6.854447 10.483510 38 1 0 0.697926 5.836710 11.965259 39 1 0 3.166179 4.940331 8.551263 40 1 0 1.456532 5.940794 7.062117 41 1 0 1.970601 8.710540 2.476551 42 1 0 0.536255 10.961494 -0.886372 43 1 0 -1.537081 11.549959 0.426746 44 1 0 -0.973301 11.057945 4.870497 45 1 0 -0.280343 10.077082 6.175392 46 1 0 -0.495810 6.482832 3.648752 47 1 0 -2.271327 6.491205 3.599228 48 1 0 -1.345525 7.410959 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412412 3.864390 5.493190 2.824619 0.000000 6 N 5.910256 5.165142 6.057196 3.048400 1.349096 7 N 7.602414 5.281117 5.338796 4.407888 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346033 9 N 9.345298 12.619928 13.031489 8.923524 10.065971 10 C 7.191937 5.809732 5.924089 3.986394 2.080445 11 C 6.560651 3.977835 5.030824 3.744488 1.345030 12 C 4.052732 3.006708 5.793418 2.422942 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900255 2.441304 3.831318 15 C 3.744724 3.804172 5.649432 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299908 9.521807 4.943126 5.870292 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505389 12.141615 7.890482 9.068966 20 C 3.980243 7.582667 9.428238 4.687316 5.980280 21 C 4.700863 8.666020 10.766705 6.000065 6.952085 22 C 6.075454 9.886863 11.544486 6.878650 7.853974 23 C 6.760070 10.151441 11.118276 6.680706 7.907179 24 C 6.290420 9.249843 9.827567 5.533096 7.067656 25 C 4.973107 7.935837 8.912302 4.403715 6.056802 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423440 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847050 3.620509 2.355493 4.945424 5.050490 30 C 6.924629 2.347068 3.613778 4.796094 4.634355 31 C 5.592079 1.355991 4.072803 3.683832 3.627740 32 H 7.984312 6.884014 6.540493 4.705183 3.122399 33 H 6.735181 3.359733 4.835478 4.234696 2.133798 34 H 4.082473 4.770200 5.746512 0.978423 3.226004 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211837 10.601492 6.004568 6.788779 37 H 4.427233 8.675061 11.297780 6.503506 7.195612 38 H 6.777359 10.748091 12.584942 7.897610 8.693809 39 H 7.115854 9.693482 9.665387 5.728349 7.407713 40 H 4.910987 7.321462 7.920173 3.569733 5.583946 41 H 6.562220 4.515097 2.593321 2.247237 3.692669 42 H 8.885880 4.508840 2.598926 5.990174 6.013273 43 H 7.365882 2.559652 4.513849 5.766150 5.371838 44 H 4.112569 2.312553 6.123379 3.364487 2.072793 45 H 3.470337 3.842728 6.736313 2.720303 2.045498 46 H 4.222266 4.647414 5.539230 2.601402 5.140877 47 H 3.518841 4.380668 6.627276 3.931908 5.938105 48 H 4.645734 3.477143 4.927388 3.335227 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380607 0.000000 9 N 9.068413 11.139883 7.617360 0.000000 10 C 1.321541 1.358160 5.697722 9.826966 0.000000 11 C 2.203607 1.321642 5.615923 11.226378 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269803 4.340614 2.936963 9.934407 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157242 10.328863 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984671 7.994714 2.304952 7.760335 7.305165 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138206 10.270228 6.471681 1.163244 8.984149 20 C 5.559812 7.790016 2.454844 5.389723 6.779433 21 C 6.445885 8.704073 3.724363 4.831495 7.628931 22 C 7.158515 9.412149 4.867716 3.508887 8.229663 23 C 7.090996 9.290989 5.075290 2.592341 8.059498 24 C 6.293148 8.437394 4.238789 3.509739 7.255665 25 C 5.477148 7.648055 2.858158 4.832670 6.575334 26 C 3.964581 4.233876 4.395560 11.256471 4.548122 27 C 4.295327 4.257516 5.159175 11.407781 4.599857 28 C 5.361567 4.785054 6.514160 12.717351 5.413772 29 C 6.062366 5.263817 7.187358 13.814383 6.108312 30 C 5.833136 5.240328 6.663798 13.698329 6.068677 31 C 4.854139 4.745709 5.331747 12.485015 5.339368 32 H 2.100447 2.150474 6.321510 9.521527 1.081604 33 H 3.231117 2.150031 6.100524 12.171419 3.146382 34 H 3.231084 4.974767 1.877824 8.086145 4.341705 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847949 8.886479 3.348828 7.721686 8.157814 37 H 6.807899 9.029035 4.065805 5.637416 8.021765 38 H 7.978736 10.218777 5.828276 3.489238 9.021084 39 H 6.566760 8.585606 4.881135 3.491242 7.400347 40 H 5.096721 7.144571 2.510968 5.648938 6.162144 41 H 4.079314 4.321760 4.904913 10.593072 4.390202 42 H 7.000121 5.970289 8.263761 14.812607 6.916898 43 H 6.638024 5.933150 7.425974 14.616239 6.853798 44 H 3.261436 3.969499 4.054149 10.892014 4.124919 45 H 2.523505 4.200100 2.743278 9.134700 3.759600 46 H 5.587951 6.846485 2.960307 9.582363 6.570374 47 H 6.615421 7.835777 3.473627 10.542385 7.682450 48 H 6.030451 6.810520 4.158381 11.272826 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160555 4.732102 4.781803 3.914735 4.692341 18 C 6.613922 4.330552 4.227248 3.662228 4.346127 19 C 10.268400 8.882167 8.852262 8.889932 9.229543 20 C 7.312350 5.297713 5.226336 4.916486 5.464770 21 C 8.287076 6.321768 6.462866 6.129969 6.764717 22 C 9.156636 7.397731 7.523694 7.324266 7.872981 23 C 9.157509 7.596263 7.556288 7.515288 7.904201 24 C 8.284978 6.770655 6.533835 6.570068 6.832346 25 C 7.320066 5.580445 5.285002 5.210184 5.524694 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688569 28 C 4.182574 4.690995 3.804189 4.784423 4.698678 29 C 4.496914 5.048154 4.346782 5.135737 5.139443 30 C 4.208229 4.366492 3.844374 4.425791 4.667765 31 C 3.559314 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522507 4.802872 5.820031 34 H 4.350573 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079446 5.685582 5.840667 4.953335 5.698098 37 H 8.528222 6.466927 6.754109 6.299299 7.053280 38 H 9.988650 8.252625 8.483750 8.258397 8.858910 39 H 8.540180 7.240216 6.881395 7.045741 7.166033 40 H 6.785536 5.114568 4.578953 4.582307 4.737117 41 H 3.852732 3.801177 2.722401 3.875238 3.838498 42 H 5.321140 6.093246 5.431090 6.189597 6.110981 43 H 4.874658 5.049287 4.694473 5.099544 5.381284 44 H 2.731126 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982833 4.209785 2.771397 2.166148 1.092356 47 H 6.773225 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577050 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200838 7.933889 12.644179 9.045525 31 C 4.513502 6.829045 6.574371 11.408200 7.713343 32 H 6.750062 7.912173 7.014555 8.774507 7.084402 33 H 5.677943 7.566263 7.154219 11.183172 8.003302 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824537 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763863 8.638426 13.543822 9.826003 44 H 3.362191 5.082793 4.954847 9.800179 6.064189 45 H 2.556703 3.870135 3.483911 8.044567 4.413734 46 H 2.756316 4.798900 4.170232 8.520041 5.051936 47 H 2.703364 4.533282 4.421759 9.433928 5.597708 48 H 3.435156 5.727178 5.397663 10.191036 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969130 9.001201 8.951523 7.851815 6.651567 27 C 8.629581 9.523761 9.272715 8.061651 6.992803 28 C 10.015886 10.908195 10.631946 9.400231 8.358339 29 C 10.781469 11.774892 11.625483 10.447693 9.322471 30 C 10.267537 11.364185 11.378696 10.293607 9.075451 31 C 8.911668 10.034850 10.111946 9.078064 7.825086 32 H 7.842162 8.271951 7.995016 7.246007 6.760617 33 H 9.008456 9.964274 10.021278 9.128904 8.081786 34 H 5.033258 5.923277 5.770246 4.663021 3.473501 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177814 8.955692 8.572884 7.310720 6.345545 42 H 11.860112 12.841122 12.662306 11.464761 10.363030 43 H 11.002494 12.152011 12.249440 11.209527 9.957841 44 H 7.009839 8.164826 8.485271 7.726516 6.497993 45 H 5.332676 6.430659 6.739302 6.041341 4.860192 46 H 6.416355 7.395327 7.257583 6.091043 4.863683 47 H 6.811939 7.961172 8.093211 7.110823 5.799061 48 H 7.819024 8.911514 8.890394 7.765934 6.489640 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422692 6.202820 6.990156 7.062978 33 H 3.023751 3.494101 3.862145 3.852096 3.419342 34 H 3.192817 3.612047 4.998759 5.878700 5.632393 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271917 8.291042 9.587808 10.018604 9.198269 37 H 8.272823 9.075222 10.448455 11.099835 10.460966 38 H 9.976800 10.542751 11.928111 12.766012 12.310995 39 H 8.078123 8.101679 9.384559 10.524631 10.513305 40 H 5.842188 6.070948 7.414471 8.425331 8.267203 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027122 45 H 3.453104 4.465715 5.684366 6.108043 5.412634 46 H 3.330249 3.685963 4.787274 5.492697 5.259215 47 H 4.009713 4.749343 5.680520 6.003728 5.435137 48 H 2.665282 3.207410 3.967531 4.284915 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969355 4.922946 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828065 8.716043 8.491591 5.176623 5.218849 37 H 9.081389 8.303371 9.184880 5.562240 6.814864 38 H 10.966961 9.020319 10.801460 6.945582 8.936778 39 H 9.376425 7.299130 9.407917 4.962581 8.061070 40 H 7.075007 6.415115 7.504588 2.705060 5.604125 41 H 3.371173 5.063764 4.074929 3.175280 4.530897 42 H 3.392059 7.749071 4.614313 6.934011 6.070669 43 H 2.137670 7.868338 3.948382 6.553170 4.571866 44 H 2.794453 5.162732 2.689582 3.640505 2.568623 45 H 4.095214 4.609906 3.795316 2.551382 3.053846 46 H 4.260978 7.304634 6.152227 2.619819 3.063715 47 H 4.434543 8.526435 6.747285 3.867971 2.518158 48 H 3.081186 7.766451 5.620252 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324945 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303759 4.963535 4.307103 0.000000 40 H 4.756819 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734816 9.995708 7.248862 5.381745 42 H 11.086742 12.184368 13.836689 11.499559 9.446313 43 H 9.712740 11.112614 13.068043 11.481098 9.189809 44 H 5.968990 7.012522 8.966044 8.252789 6.073922 45 H 4.769156 5.426138 7.242950 6.626423 4.572953 46 H 5.815108 6.862372 8.426551 6.310632 3.969447 47 H 5.433241 7.012686 8.901421 7.516271 5.117762 48 H 6.732369 8.112310 9.908608 8.019871 5.635959 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952277 4.506312 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524191 6.456851 6.094370 4.759446 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190040 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595118440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051144154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1095 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2952 891. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000285 -0.000003085 -0.000001946 2 9 -0.000000493 -0.000001507 -0.000000885 3 9 0.000002198 0.000002856 0.000001375 4 8 0.000000648 0.000000805 0.000000393 5 7 -0.000002050 0.000000717 0.000000984 6 7 -0.000002296 0.000001412 0.000001394 7 7 -0.000002836 0.000002260 0.000002081 8 7 0.000000444 -0.000000964 -0.000000664 9 7 0.000000030 0.000001752 0.000001121 10 6 -0.000002760 0.000002307 0.000002163 11 6 -0.000002412 0.000001147 0.000001262 12 6 -0.000001398 -0.000000276 0.000000114 13 6 0.000000135 -0.000000130 -0.000000092 14 6 0.000000806 -0.000001231 -0.000001035 15 6 0.000002332 -0.000001103 -0.000001251 16 6 0.000000388 -0.000001695 -0.000001120 17 6 -0.000000354 -0.000002694 -0.000001643 18 6 0.000000000 -0.000001482 -0.000001003 19 6 0.000000142 0.000001146 0.000000875 20 6 -0.000000028 -0.000000789 -0.000000557 21 6 -0.000000773 -0.000001251 -0.000000667 22 6 -0.000000870 -0.000000548 -0.000000175 23 6 0.000000019 0.000000522 0.000000297 24 6 0.000000772 0.000000991 0.000000372 25 6 0.000000703 0.000000352 0.000000033 26 6 0.000000566 0.000000273 0.000000044 27 6 0.000001197 0.000001393 0.000000667 28 6 0.000001557 0.000001778 0.000000771 29 6 0.000001180 0.000001064 0.000000441 30 6 0.000000495 -0.000000054 -0.000000124 31 6 0.000000234 -0.000000425 -0.000000359 32 1 -0.000003038 0.000003062 0.000002682 33 1 -0.000002285 0.000000799 0.000001014 34 1 0.000000548 0.000000489 0.000000140 35 1 0.000000385 -0.000001962 -0.000001360 36 1 -0.000000764 -0.000003302 -0.000002000 37 1 -0.000001370 -0.000002119 -0.000001055 38 1 -0.000001327 -0.000000955 -0.000000292 39 1 0.000001374 0.000001845 0.000000903 40 1 0.000001335 0.000000663 0.000000156 41 1 0.000001512 0.000001973 0.000000956 42 1 0.000001459 0.000001388 0.000000575 43 1 0.000000220 -0.000000643 -0.000000463 44 1 -0.000001839 -0.000001022 -0.000000219 45 1 -0.000001731 -0.000000669 -0.000000062 46 1 0.000002774 -0.000000363 -0.000000849 47 1 0.000002789 -0.000001873 -0.000001840 48 1 0.000002667 -0.000000853 -0.000001148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001388 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 0.000000029 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= 0.00D+00 DEPred=-3.47D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.66338542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882629D-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 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 -0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 -0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 -0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94219 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09610 D14 -1.55950 -0.00000 0.00000 -0.00000 -0.00000 -1.55950 D15 2.58407 0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53484 -0.00000 0.00000 -0.00001 -0.00001 0.53484 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66616 D19 -2.71537 -0.00000 0.00000 -0.00001 -0.00001 -2.71538 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 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0.03181 -0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-5.694210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981725 6.703365 2 9 0 -2.019125 10.795485 2.824708 3 9 0 2.458104 9.483316 0.049520 4 8 0 1.048858 8.394397 4.501523 5 7 0 1.084611 11.154929 5.098720 6 7 0 2.103598 10.869120 5.935405 7 7 0 2.711654 12.476437 4.463105 8 7 0 -0.528919 7.361618 6.475424 9 7 0 3.815434 4.270361 11.915544 10 6 0 3.051752 11.688492 5.515757 11 6 0 1.465385 12.105469 4.226602 12 6 0 -0.144989 10.402898 5.142850 13 6 0 -0.085087 9.167215 4.201970 14 6 0 -1.387788 8.320205 4.370316 15 6 0 -1.375315 7.097887 3.445202 16 6 0 -1.519083 7.872605 5.797878 17 6 0 -2.201536 7.295841 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742024 11.213145 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089563 6.420073 10.051924 22 6 0 0.857721 5.856836 10.892158 23 6 0 2.035655 5.320763 10.350529 24 6 0 2.253400 5.355788 8.965939 25 6 0 1.296619 5.918297 8.134727 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200296 9.326765 2.029628 28 6 0 1.345770 9.805283 0.735362 29 6 0 0.387841 10.604193 0.126930 30 6 0 -0.755479 10.928777 0.851345 31 6 0 -0.898597 10.448956 2.144233 32 1 0 4.022044 11.722459 5.992462 33 1 0 0.811000 12.491638 3.458159 34 1 0 0.855568 7.946884 5.349865 35 1 0 -2.243422 8.954076 4.123290 36 1 0 -2.739603 7.103063 8.977559 37 1 0 -0.985865 6.854399 10.483508 38 1 0 0.697902 5.836663 11.965256 39 1 0 3.166203 4.940381 8.551269 40 1 0 1.456556 5.940841 7.062124 41 1 0 1.970595 8.710534 2.476547 42 1 0 0.536248 10.961486 -0.886377 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973296 11.057951 4.870498 45 1 0 -0.280339 10.077086 6.175392 46 1 0 -0.495814 6.482836 3.648752 47 1 0 -2.271331 6.491210 3.599233 48 1 0 -1.345532 7.410964 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890318 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412418 3.864390 5.493195 2.824617 0.000000 6 N 5.910260 5.165142 6.057207 3.048401 1.349096 7 N 7.602420 5.281119 5.338800 4.407882 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619930 13.031492 8.923526 10.065971 10 C 7.191941 5.809733 5.924100 3.986392 2.080445 11 C 6.560658 3.977835 5.030823 3.744481 1.345030 12 C 4.052738 3.006707 5.793421 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900253 2.441304 3.831318 15 C 3.744720 3.804173 5.649427 2.945058 5.024435 16 C 1.735699 4.199167 7.173285 2.923546 4.247552 17 C 1.715163 6.299911 9.521807 4.943129 5.870298 18 C 2.541923 6.308952 8.757194 4.029347 5.287240 19 C 8.184716 11.505391 12.141617 7.890484 9.068965 20 C 3.980243 7.582669 9.428239 4.687318 5.980282 21 C 4.700862 8.666031 10.766715 6.000076 6.952106 22 C 6.075454 9.886872 11.544495 6.878659 7.853992 23 C 6.760071 10.151443 11.118278 6.680708 7.907179 24 C 6.290422 9.249837 9.827559 5.533089 7.067637 25 C 4.973109 7.935831 8.912293 4.403705 6.056781 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574199 28 C 7.602110 4.082693 1.345856 4.032708 4.574783 29 C 7.847050 3.620508 2.355493 4.945423 5.050495 30 C 6.924631 2.347068 3.613778 4.796094 4.634358 31 C 5.592082 1.355991 4.072803 3.683832 3.627742 32 H 7.984316 6.884016 6.540507 4.705182 3.122399 33 H 6.735190 3.359733 4.835470 4.234687 2.133798 34 H 4.082474 4.770199 5.746512 0.978423 3.226002 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211840 10.601492 6.004571 6.788786 37 H 4.427231 8.675079 11.297797 6.503524 7.195650 38 H 6.777358 10.748105 12.584957 7.897624 8.693837 39 H 7.115856 9.693470 9.665371 5.728334 7.407680 40 H 4.910990 7.321449 7.920154 3.569709 5.583906 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013278 43 H 7.365884 2.559652 4.513849 5.766150 5.371841 44 H 4.112576 2.312553 6.123382 3.364487 2.072794 45 H 3.470344 3.842728 6.736315 2.720302 2.045497 46 H 4.222263 4.647414 5.539222 2.601402 5.140876 47 H 3.518835 4.380670 6.627270 3.931908 5.938105 48 H 4.645730 3.477143 4.927383 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380604 0.000000 9 N 9.068411 11.139877 7.617361 0.000000 10 C 1.321541 1.358160 5.697719 9.826961 0.000000 11 C 2.203607 1.321642 5.615921 11.226375 2.086229 12 C 2.429331 3.594723 3.342534 9.958030 3.465685 13 C 3.269804 4.340611 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467392 10.020242 5.689193 15 C 5.703170 6.831416 3.157244 10.328867 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960967 17 C 5.984675 7.994720 2.304951 7.760336 7.305170 18 C 5.194361 7.310564 1.376132 6.856446 6.497379 19 C 8.138205 10.270224 6.471682 1.163244 8.984144 20 C 5.559812 7.790015 2.454844 5.389724 6.779432 21 C 6.445907 8.704095 3.724365 4.831495 7.628953 22 C 7.158534 9.412168 4.867718 3.508887 8.229683 23 C 7.090995 9.290986 5.075290 2.592341 8.059495 24 C 6.293125 8.437367 4.238788 3.509740 7.255637 25 C 5.477123 7.648028 2.858155 4.832671 6.575306 26 C 3.964585 4.233875 4.395561 11.256473 4.548125 27 C 4.295336 4.257517 5.159175 11.407783 4.599863 28 C 5.361576 4.785057 6.514159 12.717354 5.413781 29 C 6.062375 5.263821 7.187358 13.814386 6.108321 30 C 5.833142 5.240332 6.663799 13.698331 6.068684 31 C 4.854143 4.745710 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321507 9.521521 1.081604 33 H 3.231117 2.150031 6.100522 12.171417 3.146382 34 H 3.231083 4.974761 1.877824 8.086147 4.341702 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847954 8.886487 3.348829 7.721689 8.157820 37 H 6.807937 9.029076 4.065810 5.637416 8.021806 38 H 7.978766 10.218809 5.828279 3.489238 9.021117 39 H 6.566721 8.585560 4.881132 3.491243 7.400300 40 H 5.096675 7.144521 2.510963 5.648938 6.162093 41 H 4.079323 4.321759 4.904912 10.593075 4.390208 42 H 7.000130 5.970295 8.263760 14.812609 6.916908 43 H 6.638028 5.933154 7.425975 14.616241 6.853804 44 H 3.261435 3.969500 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743278 9.134701 3.759599 46 H 5.587952 6.846479 2.960309 9.582368 6.570372 47 H 6.615421 7.835774 3.473627 10.542387 7.682449 48 H 6.030455 6.810518 4.158383 11.272831 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501838 2.481117 17 C 7.160562 4.732109 4.781805 3.914735 4.692338 18 C 6.613925 4.330556 4.227250 3.662228 4.346127 19 C 10.268398 8.882168 8.852264 8.889933 9.229546 20 C 7.312351 5.297716 5.226337 4.916487 5.464770 21 C 8.287097 6.321786 6.462877 6.129973 6.764715 22 C 9.156654 7.397746 7.523703 7.324270 7.872980 23 C 9.157507 7.596264 7.556290 7.515289 7.904204 24 C 8.284956 6.770643 6.533827 6.570067 6.832351 25 C 7.320042 5.580430 5.284993 5.210182 5.524700 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558090 2.529177 3.631826 3.688565 28 C 4.182573 4.690997 3.804189 4.784421 4.698673 29 C 4.496914 5.048156 4.346782 5.135736 5.139438 30 C 4.208230 4.366493 3.844374 4.425790 4.667762 31 C 3.559313 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522502 4.802870 5.820025 34 H 4.350566 2.660070 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079454 5.685589 5.840670 4.953335 5.698095 37 H 8.528261 6.466958 6.754128 6.299305 7.053277 38 H 9.988680 8.252647 8.483764 8.258402 8.858907 39 H 8.540142 7.240194 6.881382 7.045738 7.166041 40 H 6.785492 5.114539 4.578933 4.582303 4.737127 41 H 3.852728 3.801179 2.722402 3.875236 3.838494 42 H 5.321141 6.093249 5.431090 6.189596 6.110977 43 H 4.874660 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451512 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204965 6.706514 27 C 4.869221 7.215421 6.517949 10.423900 7.311293 28 C 6.129576 8.516499 7.877232 11.756443 8.695976 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933890 12.644181 9.045526 31 C 4.513503 6.829047 6.574373 11.408202 7.713345 32 H 6.750062 7.912176 7.014555 8.774501 7.084400 33 H 5.677943 7.566272 7.154223 11.183170 8.003303 34 H 2.417685 4.136966 3.113553 7.022926 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747034 2.727877 4.584582 2.163028 38 H 6.862698 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026585 2.681057 4.593855 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048371 9.604958 13.828769 10.569448 43 H 6.509403 8.763865 8.638428 13.543823 9.826005 44 H 3.362193 5.082800 4.954852 9.800180 6.064192 45 H 2.556705 3.870142 3.483916 8.044568 4.413736 46 H 2.756317 4.798898 4.170232 8.520046 5.051938 47 H 2.703362 4.533276 4.421756 9.433929 5.597706 48 H 3.435156 5.727175 5.397663 10.191040 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969141 9.001211 8.951524 7.851808 6.651559 27 C 8.629591 9.523770 9.272717 8.061644 6.992794 28 C 10.015896 10.908205 10.631948 9.400224 8.358330 29 C 10.781479 11.774902 11.625485 10.447686 9.322462 30 C 10.267547 11.364195 11.378698 10.293600 9.075443 31 C 8.911679 10.034860 10.111948 9.078057 7.825079 32 H 7.842184 8.271970 7.995011 7.245976 6.760587 33 H 9.008477 9.964292 10.021277 9.128884 8.081765 34 H 5.033268 5.923286 5.770248 4.663015 3.473492 35 H 6.797719 8.063967 8.383912 7.524649 6.151379 36 H 2.939974 4.261398 5.278705 5.289914 4.290119 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145171 1.084696 41 H 8.177824 8.955701 8.572886 7.310712 6.345536 42 H 11.860122 12.841132 12.662308 11.464754 10.363022 43 H 11.002505 12.152020 12.249442 11.209520 9.957834 44 H 7.009855 8.164840 8.485273 7.726504 6.497980 45 H 5.332696 6.430674 6.739303 6.041328 4.860176 46 H 6.416354 7.395327 7.257587 6.091050 4.863691 47 H 6.811930 7.961165 8.093212 7.110831 5.799069 48 H 7.819024 8.911514 8.890397 7.765939 6.489645 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422700 6.202831 6.990166 7.062985 33 H 3.023744 3.494092 3.862138 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272841 9.075240 10.448473 11.099853 10.460985 38 H 9.976814 10.542766 11.928126 12.766027 12.311010 39 H 8.078109 8.101664 9.384544 10.524616 10.513292 40 H 5.842170 6.070928 7.414452 8.425314 8.267187 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955808 4.027124 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330246 3.685957 4.787267 5.492691 5.259211 47 H 4.009712 4.749339 5.680516 6.003725 5.435135 48 H 2.665281 3.207407 3.967527 4.284911 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375217 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969353 4.922939 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828068 8.716048 8.491601 5.176626 5.218848 37 H 9.081408 8.303412 9.184918 5.562256 6.814871 38 H 10.966975 9.020353 10.801489 6.945595 8.936783 39 H 9.376412 7.299078 9.407881 4.962568 8.061066 40 H 7.074991 6.415061 7.504548 2.705037 5.604120 41 H 3.371173 5.063773 4.074920 3.175279 4.530895 42 H 3.392059 7.749083 4.614309 6.934010 6.070668 43 H 2.137670 7.868345 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689587 3.640505 2.568623 45 H 4.095214 4.609904 3.795318 2.551380 3.053845 46 H 4.260976 7.304634 6.152219 2.619820 3.063714 47 H 4.434543 8.526434 6.747281 3.867971 2.518159 48 H 3.081185 7.766453 5.620246 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324933 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303766 4.963535 4.307103 0.000000 40 H 4.756827 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734833 9.995723 7.248847 5.381723 42 H 11.086742 12.184386 13.836705 11.499544 9.446295 43 H 9.712741 11.112632 13.068057 11.481085 9.189795 44 H 5.968997 7.012552 8.966066 8.252769 6.073896 45 H 4.769164 5.426172 7.242973 6.626400 4.572922 46 H 5.815106 6.862368 8.426550 6.310643 3.969460 47 H 5.433234 7.012672 8.901411 7.516283 5.117779 48 H 6.732366 8.112308 9.908607 8.019878 5.635966 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506314 0.000000 45 H 4.540443 7.163628 6.065946 1.773424 0.000000 46 H 3.524184 6.456845 6.094367 4.759446 4.398747 47 H 4.917292 6.927233 6.016207 4.914888 4.843465 48 H 3.562542 5.190036 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593311385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049337185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2257 855. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000176 -0.000003121 -0.000001987 2 9 -0.000000460 -0.000001525 -0.000000880 3 9 0.000002197 0.000002866 0.000001365 4 8 0.000000626 0.000000788 0.000000331 5 7 -0.000002063 0.000000657 0.000000870 6 7 -0.000002271 0.000001470 0.000001447 7 7 -0.000002800 0.000002214 0.000002100 8 7 0.000000420 -0.000000909 -0.000000731 9 7 0.000000009 0.000001781 0.000001100 10 6 -0.000002747 0.000002323 0.000002095 11 6 -0.000002356 0.000001275 0.000001412 12 6 -0.000001483 -0.000000450 0.000000081 13 6 0.000000225 -0.000000084 -0.000000128 14 6 0.000000741 -0.000001339 -0.000000962 15 6 0.000002388 -0.000001050 -0.000001195 16 6 0.000000376 -0.000001608 -0.000001190 17 6 -0.000000493 -0.000002650 -0.000001647 18 6 -0.000000005 -0.000001482 -0.000001005 19 6 0.000000032 0.000001184 0.000000771 20 6 0.000000015 -0.000000839 -0.000000433 21 6 -0.000000766 -0.000001222 -0.000000650 22 6 -0.000000644 -0.000000632 -0.000000250 23 6 -0.000000045 0.000000560 0.000000345 24 6 0.000000760 0.000000966 0.000000510 25 6 0.000000768 0.000000276 0.000000043 26 6 0.000000499 0.000000303 0.000000089 27 6 0.000001260 0.000001414 0.000000603 28 6 0.000001545 0.000001752 0.000000860 29 6 0.000001190 0.000001083 0.000000418 30 6 0.000000536 -0.000000055 -0.000000183 31 6 0.000000179 -0.000000428 -0.000000266 32 1 -0.000003054 0.000003071 0.000002658 33 1 -0.000002309 0.000000786 0.000001014 34 1 0.000000558 0.000000450 0.000000239 35 1 0.000000364 -0.000001949 -0.000001358 36 1 -0.000000719 -0.000003330 -0.000001978 37 1 -0.000001379 -0.000002075 -0.000001062 38 1 -0.000001327 -0.000000924 -0.000000316 39 1 0.000001336 0.000001831 0.000000900 40 1 0.000001309 0.000000657 0.000000111 41 1 0.000001503 0.000001979 0.000000944 42 1 0.000001451 0.000001389 0.000000583 43 1 0.000000214 -0.000000643 -0.000000472 44 1 -0.000001850 -0.000000991 -0.000000290 45 1 -0.000001738 -0.000000648 -0.000000029 46 1 0.000002745 -0.000000367 -0.000000864 47 1 0.000002773 -0.000001895 -0.000001855 48 1 0.000002666 -0.000000859 -0.000001159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000001387 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 0.000000024 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= -1.14D-11 DEPred=-5.69D-12 R= 2.00D+00 Trust test= 2.00D+00 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.16183108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.092801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981724 6.703363 2 9 0 -2.019126 10.795479 2.824706 3 9 0 2.458111 9.483327 0.049526 4 8 0 1.048858 8.394394 4.501523 5 7 0 1.084607 11.154928 5.098722 6 7 0 2.103596 10.869118 5.935403 7 7 0 2.711646 12.476443 4.463111 8 7 0 -0.528919 7.361615 6.475422 9 7 0 3.815435 4.270361 11.915543 10 6 0 3.051748 11.688494 5.515758 11 6 0 1.465377 12.105474 4.226608 12 6 0 -0.144992 10.402895 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387788 8.320201 4.370313 15 6 0 -1.375312 7.097883 3.445199 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201535 7.295842 8.059982 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017120 4.742024 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089552 6.420095 10.051925 22 6 0 0.857732 5.856858 10.892159 23 6 0 2.035655 5.320763 10.350528 24 6 0 2.253389 5.355765 8.965935 25 6 0 1.296609 5.918275 8.134723 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200299 9.326769 2.029630 28 6 0 1.345775 9.805290 0.735365 29 6 0 0.387845 10.604199 0.126933 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022040 11.722461 5.992462 33 1 0 0.810990 12.491646 3.458169 34 1 0 0.855568 7.946882 5.349865 35 1 0 -2.243422 8.954071 4.123287 36 1 0 -2.739601 7.103064 8.977559 37 1 0 -0.985844 6.854440 10.483509 38 1 0 0.697922 5.836703 11.965258 39 1 0 3.166184 4.940341 8.551264 40 1 0 1.456536 5.940802 7.062118 41 1 0 1.970599 8.710539 2.476550 42 1 0 0.536254 10.961493 -0.886373 43 1 0 -1.537082 11.549960 0.426747 44 1 0 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6.299909 9.521807 4.943127 5.870293 18 C 2.541923 6.308949 8.757194 4.029345 5.287237 19 C 8.184715 11.505389 12.141615 7.890482 9.068964 20 C 3.980243 7.582667 9.428238 4.687316 5.980279 21 C 4.700863 8.666022 10.766707 6.000066 6.952087 22 C 6.075454 9.886864 11.544487 6.878651 7.853975 23 C 6.760070 10.151441 11.118276 6.680706 7.907177 24 C 6.290421 9.249842 9.827565 5.533095 7.067651 25 C 4.973108 7.935836 8.912301 4.403713 6.056796 26 C 5.254105 2.376366 3.627590 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574196 28 C 7.602111 4.082693 1.345856 4.032708 4.574780 29 C 7.847050 3.620509 2.355493 4.945424 5.050492 30 C 6.924630 2.347068 3.613778 4.796094 4.634356 31 C 5.592080 1.355991 4.072803 3.683832 3.627741 32 H 7.984313 6.884015 6.540496 4.705182 3.122399 33 H 6.735184 3.359734 4.835477 4.234694 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226003 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211838 10.601492 6.004569 6.788781 37 H 4.427232 8.675063 11.297783 6.503509 7.195617 38 H 6.777359 10.748093 12.584944 7.897612 8.693812 39 H 7.115855 9.693480 9.665384 5.728346 7.407706 40 H 4.910987 7.321460 7.920170 3.569728 5.583938 41 H 6.562220 4.515097 2.593322 2.247236 3.692669 42 H 8.885880 4.508840 2.598926 5.990174 6.013274 43 H 7.365883 2.559652 4.513849 5.766150 5.371839 44 H 4.112572 2.312553 6.123379 3.364487 2.072794 45 H 3.470339 3.842728 6.736313 2.720304 2.045498 46 H 4.222264 4.647414 5.539229 2.601402 5.140877 47 H 3.518839 4.380668 6.627275 3.931908 5.938105 48 H 4.645733 3.477142 4.927388 3.335227 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380605 0.000000 9 N 9.068409 11.139878 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826961 0.000000 11 C 2.203607 1.321642 5.615922 11.226375 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269803 4.340613 2.936963 9.934407 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157243 10.328865 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984671 7.994715 2.304952 7.760335 7.305166 18 C 5.194358 7.310561 1.376132 6.856445 6.497376 19 C 8.138203 10.270224 6.471681 1.163244 8.984144 20 C 5.559810 7.790014 2.454844 5.389723 6.779431 21 C 6.445886 8.704074 3.724363 4.831495 7.628932 22 C 7.158515 9.412150 4.867716 3.508887 8.229663 23 C 7.090993 9.290986 5.075290 2.592341 8.059494 24 C 6.293141 8.437386 4.238789 3.509740 7.255657 25 C 5.477141 7.648048 2.858157 4.832670 6.575326 26 C 3.964582 4.233876 4.395560 11.256471 4.548123 27 C 4.295329 4.257517 5.159175 11.407781 4.599858 28 C 5.361569 4.785055 6.514159 12.717351 5.413774 29 C 6.062368 5.263819 7.187358 13.814383 6.108315 30 C 5.833138 5.240330 6.663798 13.698328 6.068680 31 C 4.854140 4.745710 5.331746 12.485015 5.339369 32 H 2.100447 2.150474 6.321508 9.521521 1.081604 33 H 3.231117 2.150031 6.100523 12.171416 3.146382 34 H 3.231082 4.974765 1.877824 8.086145 4.341703 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847950 8.886481 3.348828 7.721687 8.157815 37 H 6.807903 9.029040 4.065805 5.637416 8.021769 38 H 7.978738 10.218779 5.828276 3.489238 9.021086 39 H 6.566751 8.585595 4.881135 3.491242 7.400335 40 H 5.096711 7.144560 2.510967 5.648938 6.162133 41 H 4.079316 4.321760 4.904912 10.593072 4.390203 42 H 7.000123 5.970292 8.263760 14.812607 6.916901 43 H 6.638025 5.933152 7.425974 14.616238 6.853801 44 H 3.261436 3.969499 4.054149 10.892014 4.124919 45 H 2.523505 4.200100 2.743278 9.134700 3.759600 46 H 5.587951 6.846484 2.960308 9.582365 6.570373 47 H 6.615420 7.835777 3.473628 10.542387 7.682449 48 H 6.030451 6.810520 4.158382 11.272828 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322338 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160557 4.732104 4.781803 3.914735 4.692340 18 C 6.613922 4.330553 4.227249 3.662228 4.346127 19 C 10.268397 8.882166 8.852262 8.889932 9.229544 20 C 7.312348 5.297713 5.226336 4.916486 5.464770 21 C 8.287078 6.321771 6.462867 6.129970 6.764717 22 C 9.156637 7.397733 7.523695 7.324267 7.872981 23 C 9.157506 7.596262 7.556288 7.515288 7.904202 24 C 8.284972 6.770652 6.533833 6.570068 6.832348 25 C 7.320060 5.580442 5.285000 5.210184 5.524696 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552208 3.558088 2.529177 3.631828 3.688569 28 C 4.182574 4.690995 3.804189 4.784423 4.698677 29 C 4.496915 5.048154 4.346782 5.135737 5.139442 30 C 4.208231 4.366492 3.844374 4.425791 4.667764 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593404 7.550277 33 H 1.080671 2.848672 3.522506 4.802872 5.820031 34 H 4.350571 2.660071 1.921381 2.476194 3.053748 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079448 5.685584 5.840668 4.953335 5.698097 37 H 8.528227 6.466932 6.754112 6.299300 7.053280 38 H 9.988653 8.252628 8.483752 8.258398 8.858910 39 H 8.540172 7.240212 6.881393 7.045741 7.166036 40 H 6.785527 5.114563 4.578949 4.582307 4.737120 41 H 3.852731 3.801177 2.722401 3.875238 3.838498 42 H 5.321141 6.093247 5.431090 6.189597 6.110981 43 H 4.874659 5.049287 4.694473 5.099544 5.381284 44 H 2.731126 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751613 4.186710 46 H 5.982832 4.209785 2.771397 2.166148 1.092356 47 H 6.773225 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032365 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760357 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716516 10.204962 6.706513 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577050 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200838 7.933889 12.644179 9.045525 31 C 4.513502 6.829045 6.574371 11.408200 7.713343 32 H 6.750062 7.912173 7.014553 8.774502 7.084399 33 H 5.677943 7.566266 7.154220 11.183169 8.003301 34 H 2.417685 4.136964 3.113551 7.022924 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824537 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882359 4.631274 2.673416 3.409659 40 H 3.766227 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082796 4.954849 9.800178 6.064190 45 H 2.556704 3.870137 3.483912 8.044567 4.413734 46 H 2.756316 4.798899 4.170232 8.520043 5.051937 47 H 2.703364 4.533281 4.421759 9.433930 5.597708 48 H 3.435156 5.727177 5.397663 10.191037 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969132 9.001202 8.951523 7.851813 6.651565 27 C 8.629582 9.523762 9.272715 8.061650 6.992801 28 C 10.015887 10.908196 10.631946 9.400230 8.358337 29 C 10.781470 11.774894 11.625483 10.447692 9.322469 30 C 10.267538 11.364187 11.378696 10.293605 9.075449 31 C 8.911670 10.034851 10.111946 9.078062 7.825085 32 H 7.842162 8.271950 7.995011 7.245998 6.760609 33 H 9.008458 9.964276 10.021276 9.128899 8.081781 34 H 5.033259 5.923278 5.770246 4.663020 3.473499 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290115 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177815 8.955693 8.572884 7.310718 6.345544 42 H 11.860113 12.841124 12.662306 11.464760 10.363029 43 H 11.002496 12.152012 12.249440 11.209525 9.957840 44 H 7.009841 8.164828 8.485271 7.726514 6.497990 45 H 5.332679 6.430661 6.739302 6.041339 4.860189 46 H 6.416355 7.395328 7.257585 6.091045 4.863686 47 H 6.811938 7.961172 8.093213 7.110826 5.799064 48 H 7.819024 8.911514 8.890395 7.765936 6.489642 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515595 5.422693 6.202823 6.990159 7.062980 33 H 3.023750 3.494099 3.862144 3.852096 3.419342 34 H 3.192817 3.612047 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008484 5.061356 4.101102 36 H 7.271917 8.291043 9.587809 10.018605 9.198270 37 H 8.272825 9.075225 10.448458 11.099837 10.460969 38 H 9.976802 10.542754 11.928114 12.766014 12.310997 39 H 8.078121 8.101676 9.384556 10.524628 10.513303 40 H 5.842185 6.070944 7.414468 8.425328 8.267200 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973919 4.903730 4.955805 4.027121 45 H 3.453104 4.465716 5.684366 6.108043 5.412634 46 H 3.330248 3.685963 4.787273 5.492696 5.259214 47 H 4.009713 4.749342 5.680519 6.003728 5.435136 48 H 2.665281 3.207410 3.967531 4.284915 3.887967 31 32 33 34 35 31 C 0.000000 32 H 6.375214 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969354 4.922944 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828066 8.716044 8.491594 5.176624 5.218849 37 H 9.081392 8.303375 9.184885 5.562242 6.814865 38 H 10.966963 9.020321 10.801463 6.945584 8.936779 39 H 9.376423 7.299117 9.407909 4.962579 8.061070 40 H 7.075004 6.415103 7.504580 2.705056 5.604125 41 H 3.371173 5.063765 4.074927 3.175280 4.530897 42 H 3.392059 7.749074 4.614314 6.934011 6.070669 43 H 2.137670 7.868340 3.948384 6.553170 4.571866 44 H 2.794453 5.162732 2.689582 3.640505 2.568623 45 H 4.095213 4.609906 3.795316 2.551382 3.053845 46 H 4.260978 7.304634 6.152226 2.619820 3.063715 47 H 4.434543 8.526435 6.747285 3.867971 2.518158 48 H 3.081186 7.766451 5.620252 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324943 0.000000 38 H 4.727217 2.463014 0.000000 39 H 6.303760 4.963535 4.307103 0.000000 40 H 4.756820 4.301846 4.962572 2.478179 0.000000 41 H 8.187373 8.734819 9.995710 7.248860 5.381741 42 H 11.086742 12.184371 13.836692 11.499556 9.446310 43 H 9.712740 11.112616 13.068045 11.481095 9.189807 44 H 5.968993 7.012527 8.966047 8.252785 6.073917 45 H 4.769159 5.426143 7.242953 6.626419 4.572947 46 H 5.815107 6.862371 8.426552 6.310635 3.969450 47 H 5.433239 7.012684 8.901420 7.516274 5.117766 48 H 6.732368 8.112310 9.908608 8.019873 5.635961 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506311 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524190 6.456850 6.094369 4.759446 4.398747 47 H 4.917296 6.927236 6.016207 4.914888 4.843465 48 H 3.562545 5.190040 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594995750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051021489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1673. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2403 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1673. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1393 610. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000311 -0.000003076 -0.000001948 2 9 -0.000000494 -0.000001506 -0.000000883 3 9 0.000002208 0.000002855 0.000001370 4 8 0.000000635 0.000000804 0.000000402 5 7 -0.000001961 0.000000709 0.000001027 6 7 -0.000002370 0.000001432 0.000001330 7 7 -0.000002793 0.000002302 0.000002054 8 7 0.000000411 -0.000000965 -0.000000635 9 7 0.000000081 0.000001722 0.000001166 10 6 -0.000002760 0.000002270 0.000002209 11 6 -0.000002517 0.000001100 0.000001269 12 6 -0.000001370 -0.000000232 0.000000120 13 6 0.000000125 -0.000000138 -0.000000106 14 6 0.000000813 -0.000001219 -0.000001058 15 6 0.000002329 -0.000001104 -0.000001255 16 6 0.000000430 -0.000001713 -0.000001105 17 6 -0.000000336 -0.000002699 -0.000001632 18 6 0.000000022 -0.000001475 -0.000001045 19 6 -0.000000069 0.000001272 0.000000692 20 6 -0.000000030 -0.000000790 -0.000000564 21 6 -0.000000764 -0.000001256 -0.000000639 22 6 -0.000000773 -0.000000592 -0.000000209 23 6 0.000000109 0.000000469 0.000000366 24 6 0.000000756 0.000000985 0.000000488 25 6 0.000000721 0.000000342 0.000000033 26 6 0.000000564 0.000000275 0.000000037 27 6 0.000001179 0.000001396 0.000000685 28 6 0.000001556 0.000001775 0.000000777 29 6 0.000001182 0.000001069 0.000000433 30 6 0.000000480 -0.000000052 -0.000000107 31 6 0.000000258 -0.000000444 -0.000000363 32 1 -0.000003022 0.000003067 0.000002684 33 1 -0.000002271 0.000000804 0.000001018 34 1 0.000000554 0.000000490 0.000000133 35 1 0.000000384 -0.000001963 -0.000001359 36 1 -0.000000770 -0.000003303 -0.000001996 37 1 -0.000001376 -0.000002114 -0.000001056 38 1 -0.000001339 -0.000000943 -0.000000315 39 1 0.000001349 0.000001855 0.000000893 40 1 0.000001330 0.000000661 0.000000156 41 1 0.000001512 0.000001975 0.000000951 42 1 0.000001461 0.000001388 0.000000571 43 1 0.000000220 -0.000000642 -0.000000466 44 1 -0.000001837 -0.000001033 -0.000000214 45 1 -0.000001735 -0.000000668 -0.000000074 46 1 0.000002775 -0.000000362 -0.000000848 47 1 0.000002789 -0.000001873 -0.000001840 48 1 0.000002667 -0.000000854 -0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001388 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 0.000000028 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= 1.55D-11 DEPred=-4.09D-12 R=-3.78D+00 Trust test=-3.78D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.29927687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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0.03181 -0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.150151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981724 6.703364 2 9 0 -2.019125 10.795485 2.824708 3 9 0 2.458103 9.483317 0.049520 4 8 0 1.048858 8.394396 4.501523 5 7 0 1.084612 11.154928 5.098721 6 7 0 2.103598 10.869118 5.935406 7 7 0 2.711656 12.476435 4.463107 8 7 0 -0.528919 7.361619 6.475424 9 7 0 3.815435 4.270364 11.915545 10 6 0 3.051753 11.688489 5.515758 11 6 0 1.465387 12.105469 4.226603 12 6 0 -0.144989 10.402898 5.142850 13 6 0 -0.085087 9.167215 4.201969 14 6 0 -1.387789 8.320205 4.370315 15 6 0 -1.375316 7.097887 3.445201 16 6 0 -1.519083 7.872605 5.797878 17 6 0 -2.201536 7.295840 8.059982 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017121 4.742026 11.213145 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089563 6.420073 10.051924 22 6 0 0.857721 5.856837 10.892158 23 6 0 2.035655 5.320765 10.350529 24 6 0 2.253401 5.355789 8.965939 25 6 0 1.296620 5.918298 8.134727 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200295 9.326765 2.029627 28 6 0 1.345769 9.805284 0.735361 29 6 0 0.387840 10.604194 0.126930 30 6 0 -0.755480 10.928777 0.851345 31 6 0 -0.898598 10.448956 2.144233 32 1 0 4.022045 11.722456 5.992465 33 1 0 0.811002 12.491638 3.458160 34 1 0 0.855568 7.946884 5.349864 35 1 0 -2.243422 8.954077 4.123290 36 1 0 -2.739603 7.103061 8.977558 37 1 0 -0.985866 6.854399 10.483507 38 1 0 0.697902 5.836664 11.965256 39 1 0 3.166204 4.940383 8.551269 40 1 0 1.456557 5.940842 7.062124 41 1 0 1.970595 8.710534 2.476547 42 1 0 0.536248 10.961486 -0.886377 43 1 0 -1.537083 11.549961 0.426746 44 1 0 -0.973296 11.057951 4.870498 45 1 0 -0.280340 10.077086 6.175392 46 1 0 -0.495815 6.482836 3.648751 47 1 0 -2.271332 6.491211 3.599232 48 1 0 -1.345533 7.410965 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412419 3.864391 5.493195 2.824617 0.000000 6 N 5.910260 5.165143 6.057208 3.048400 1.349096 7 N 7.602421 5.281120 5.338801 4.407881 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346031 9 N 9.345299 12.619929 13.031492 8.923526 10.065968 10 C 7.191941 5.809734 5.924101 3.986391 2.080445 11 C 6.560659 3.977837 5.030824 3.744481 1.345030 12 C 4.052739 3.006707 5.793421 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900253 2.441304 3.831318 15 C 3.744720 3.804173 5.649427 2.945058 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247552 17 C 1.715163 6.299912 9.521807 4.943129 5.870299 18 C 2.541923 6.308952 8.757194 4.029347 5.287239 19 C 8.184716 11.505390 12.141617 7.890484 9.068963 20 C 3.980243 7.582669 9.428239 4.687318 5.980281 21 C 4.700862 8.666031 10.766715 6.000076 6.952105 22 C 6.075454 9.886872 11.544495 6.878659 7.853990 23 C 6.760071 10.151443 11.118278 6.680708 7.907177 24 C 6.290422 9.249837 9.827559 5.533089 7.067634 25 C 4.973109 7.935831 8.912293 4.403705 6.056779 26 C 5.254107 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574199 28 C 7.602111 4.082693 1.345856 4.032708 4.574784 29 C 7.847050 3.620508 2.355493 4.945423 5.050495 30 C 6.924631 2.347068 3.613778 4.796094 4.634359 31 C 5.592082 1.355991 4.072803 3.683832 3.627743 32 H 7.984316 6.884017 6.540508 4.705181 3.122399 33 H 6.735191 3.359735 4.835470 4.234687 2.133798 34 H 4.082474 4.770199 5.746512 0.978423 3.226001 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211841 10.601492 6.004571 6.788787 37 H 4.427231 8.675079 11.297797 6.503524 7.195648 38 H 6.777358 10.748104 12.584957 7.897624 8.693836 39 H 7.115856 9.693470 9.665371 5.728334 7.407677 40 H 4.910990 7.321449 7.920154 3.569709 5.583904 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013279 43 H 7.365884 2.559652 4.513849 5.766150 5.371842 44 H 4.112579 2.312553 6.123381 3.364487 2.072794 45 H 3.470345 3.842727 6.736315 2.720303 2.045497 46 H 4.222262 4.647414 5.539222 2.601403 5.140876 47 H 3.518833 4.380670 6.627271 3.931908 5.938105 48 H 4.645730 3.477142 4.927383 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380603 0.000000 9 N 9.068407 11.139873 7.617361 0.000000 10 C 1.321541 1.358160 5.697717 9.826956 0.000000 11 C 2.203607 1.321642 5.615920 11.226371 2.086229 12 C 2.429331 3.594722 3.342534 9.958028 3.465684 13 C 3.269804 4.340611 2.936964 9.934408 4.233513 14 C 4.597417 5.838519 2.467393 10.020242 5.689192 15 C 5.703169 6.831416 3.157244 10.328868 6.705205 16 C 4.703384 6.393436 1.304071 8.880263 5.960966 17 C 5.984674 7.994720 2.304951 7.760336 7.305169 18 C 5.194359 7.310562 1.376132 6.856446 6.497377 19 C 8.138201 10.270219 6.471682 1.163244 8.984140 20 C 5.559810 7.790013 2.454844 5.389724 6.779430 21 C 6.445904 8.704093 3.724365 4.831495 7.628950 22 C 7.158531 9.412165 4.867718 3.508887 8.229679 23 C 7.090992 9.290982 5.075290 2.592341 8.059490 24 C 6.293121 8.437363 4.238788 3.509740 7.255633 25 C 5.477120 7.648025 2.858155 4.832671 6.575302 26 C 3.964586 4.233876 4.395560 11.256473 4.548126 27 C 4.295336 4.257517 5.159175 11.407783 4.599864 28 C 5.361577 4.785058 6.514159 12.717354 5.413782 29 C 6.062376 5.263823 7.187358 13.814385 6.108322 30 C 5.833143 5.240334 6.663799 13.698330 6.068685 31 C 4.854143 4.745712 5.331747 12.485017 5.339373 32 H 2.100447 2.150474 6.321505 9.521514 1.081605 33 H 3.231117 2.150031 6.100522 12.171414 3.146382 34 H 3.231082 4.974760 1.877824 8.086147 4.341700 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847954 8.886487 3.348829 7.721688 8.157820 37 H 6.807935 9.029074 4.065809 5.637416 8.021803 38 H 7.978763 10.218806 5.828279 3.489238 9.021114 39 H 6.566717 8.585556 4.881132 3.491243 7.400295 40 H 5.096672 7.144518 2.510963 5.648938 6.162090 41 H 4.079323 4.321759 4.904912 10.593075 4.390208 42 H 7.000131 5.970297 8.263760 14.812609 6.916910 43 H 6.638029 5.933157 7.425975 14.616240 6.853806 44 H 3.261435 3.969500 4.054150 10.892014 4.124919 45 H 2.523503 4.200100 2.743278 9.134700 3.759599 46 H 5.587952 6.846479 2.960310 9.582369 6.570371 47 H 6.615421 7.835774 3.473628 10.542388 7.682448 48 H 6.030454 6.810518 4.158383 11.272832 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501839 2.481117 17 C 7.160562 4.732109 4.781806 3.914735 4.692338 18 C 6.613924 4.330556 4.227250 3.662228 4.346127 19 C 10.268395 8.882167 8.852264 8.889933 9.229547 20 C 7.312349 5.297715 5.226337 4.916487 5.464771 21 C 8.287096 6.321786 6.462877 6.129973 6.764716 22 C 9.156652 7.397746 7.523703 7.324270 7.872980 23 C 9.157505 7.596263 7.556290 7.515289 7.904204 24 C 8.284953 6.770642 6.533827 6.570067 6.832352 25 C 7.320040 5.580430 5.284993 5.210182 5.524701 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558090 2.529177 3.631826 3.688566 28 C 4.182574 4.690997 3.804189 4.784421 4.698673 29 C 4.496916 5.048156 4.346782 5.135736 5.139438 30 C 4.208232 4.366493 3.844374 4.425790 4.667762 31 C 3.559315 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522502 4.802870 5.820026 34 H 4.350565 2.660070 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079455 5.685590 5.840670 4.953335 5.698094 37 H 8.528260 6.466958 6.754127 6.299305 7.053277 38 H 9.988678 8.252647 8.483764 8.258402 8.858908 39 H 8.540139 7.240193 6.881382 7.045738 7.166042 40 H 6.785490 5.114538 4.578933 4.582303 4.737128 41 H 3.852728 3.801179 2.722402 3.875236 3.838494 42 H 5.321143 6.093249 5.431090 6.189596 6.110977 43 H 4.874662 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423900 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933890 12.644181 9.045526 31 C 4.513503 6.829047 6.574373 11.408202 7.713345 32 H 6.750061 7.912176 7.014553 8.774495 7.084397 33 H 5.677944 7.566272 7.154222 11.183167 8.003302 34 H 2.417685 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747034 2.727877 4.584581 2.163028 38 H 6.862698 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026585 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048372 9.604958 13.828769 10.569448 43 H 6.509403 8.763865 8.638428 13.543823 9.826005 44 H 3.362194 5.082802 4.954852 9.800179 6.064192 45 H 2.556705 3.870143 3.483915 8.044567 4.413736 46 H 2.756316 4.798898 4.170233 8.520047 5.051939 47 H 2.703362 4.533276 4.421756 9.433930 5.597707 48 H 3.435156 5.727175 5.397663 10.191040 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969141 9.001210 8.951524 7.851807 6.651558 27 C 8.629591 9.523770 9.272717 8.061644 6.992794 28 C 10.015896 10.908205 10.631948 9.400224 8.358330 29 C 10.781479 11.774902 11.625485 10.447686 9.322462 30 C 10.267547 11.364195 11.378697 10.293600 9.075443 31 C 8.911679 10.034859 10.111948 9.078057 7.825079 32 H 7.842181 8.271966 7.995006 7.245971 6.760582 33 H 9.008476 9.964291 10.021275 9.128882 8.081763 34 H 5.033268 5.923286 5.770248 4.663015 3.473492 35 H 6.797719 8.063967 8.383912 7.524649 6.151380 36 H 2.939974 4.261398 5.278705 5.289914 4.290119 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177824 8.955701 8.572886 7.310712 6.345536 42 H 11.860122 12.841132 12.662307 11.464754 10.363022 43 H 11.002505 12.152020 12.249442 11.209520 9.957834 44 H 7.009856 8.164839 8.485272 7.726504 6.497980 45 H 5.332695 6.430674 6.739302 6.041327 4.860176 46 H 6.416354 7.395328 7.257588 6.091052 4.863692 47 H 6.811931 7.961166 8.093213 7.110832 5.799070 48 H 7.819024 8.911515 8.890398 7.765940 6.489646 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515599 5.422701 6.202833 6.990168 7.062987 33 H 3.023745 3.494092 3.862138 3.852092 3.419341 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061356 4.101102 36 H 7.271919 8.291043 9.587809 10.018605 9.198271 37 H 8.272841 9.075240 10.448473 11.099852 10.460984 38 H 9.976814 10.542766 11.928126 12.766027 12.311009 39 H 8.078109 8.101664 9.384544 10.524616 10.513292 40 H 5.842170 6.070928 7.414452 8.425314 8.267187 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330246 3.685957 4.787267 5.492691 5.259211 47 H 4.009712 4.749339 5.680516 6.003725 5.435135 48 H 2.665281 3.207407 3.967527 4.284911 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375219 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969351 4.922938 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828068 8.716047 8.491603 5.176626 5.218848 37 H 9.081407 8.303410 9.184917 5.562256 6.814871 38 H 10.966975 9.020349 10.801488 6.945595 8.936782 39 H 9.376412 7.299072 9.407879 4.962568 8.061067 40 H 7.074991 6.415057 7.504547 2.705037 5.604121 41 H 3.371173 5.063773 4.074919 3.175280 4.530895 42 H 3.392059 7.749085 4.614311 6.934010 6.070669 43 H 2.137670 7.868347 3.948384 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551380 3.053844 46 H 4.260976 7.304633 6.152219 2.619820 3.063714 47 H 4.434543 8.526434 6.747282 3.867971 2.518159 48 H 3.081184 7.766454 5.620247 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324933 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756827 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734833 9.995723 7.248847 5.381723 42 H 11.086742 12.184386 13.836705 11.499544 9.446296 43 H 9.712742 11.112632 13.068057 11.481085 9.189795 44 H 5.968999 7.012552 8.966065 8.252768 6.073896 45 H 4.769165 5.426171 7.242973 6.626400 4.572922 46 H 5.815105 6.862369 8.426550 6.310645 3.969462 47 H 5.433233 7.012672 8.901412 7.516285 5.117780 48 H 6.732365 8.112308 9.908608 8.019879 5.635968 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506313 0.000000 45 H 4.540443 7.163628 6.065945 1.773424 0.000000 46 H 3.524185 6.456845 6.094366 4.759446 4.398747 47 H 4.917292 6.927233 6.016206 4.914889 4.843464 48 H 3.562542 5.190035 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593621003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049646824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2752. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3453 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2752. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3335 927. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000156 -0.000003123 -0.000001977 2 9 -0.000000473 -0.000001523 -0.000000874 3 9 0.000002193 0.000002868 0.000001372 4 8 0.000000641 0.000000785 0.000000339 5 7 -0.000002103 0.000000653 0.000000868 6 7 -0.000002241 0.000001438 0.000001490 7 7 -0.000002830 0.000002170 0.000002134 8 7 0.000000434 -0.000000910 -0.000000757 9 7 -0.000000006 0.000001789 0.000001087 10 6 -0.000002737 0.000002382 0.000002041 11 6 -0.000002294 0.000001320 0.000001383 12 6 -0.000001494 -0.000000455 0.000000078 13 6 0.000000199 -0.000000114 -0.000000118 14 6 0.000000751 -0.000001325 -0.000000961 15 6 0.000002377 -0.000001053 -0.000001198 16 6 0.000000351 -0.000001605 -0.000001214 17 6 -0.000000492 -0.000002649 -0.000001648 18 6 -0.000000029 -0.000001490 -0.000000949 19 6 0.000000182 0.000001098 0.000000905 20 6 0.000000008 -0.000000833 -0.000000446 21 6 -0.000000781 -0.000001214 -0.000000654 22 6 -0.000000755 -0.000000575 -0.000000219 23 6 -0.000000073 0.000000575 0.000000309 24 6 0.000000768 0.000000968 0.000000403 25 6 0.000000748 0.000000291 0.000000025 26 6 0.000000505 0.000000298 0.000000095 27 6 0.000001277 0.000001409 0.000000592 28 6 0.000001535 0.000001766 0.000000844 29 6 0.000001197 0.000001075 0.000000426 30 6 0.000000542 -0.000000057 -0.000000186 31 6 0.000000169 -0.000000412 -0.000000291 32 1 -0.000003069 0.000003062 0.000002658 33 1 -0.000002311 0.000000784 0.000001020 34 1 0.000000560 0.000000453 0.000000230 35 1 0.000000367 -0.000001949 -0.000001357 36 1 -0.000000716 -0.000003324 -0.000001991 37 1 -0.000001363 -0.000002071 -0.000001062 38 1 -0.000001316 -0.000000918 -0.000000296 39 1 0.000001350 0.000001810 0.000000898 40 1 0.000001308 0.000000644 0.000000112 41 1 0.000001507 0.000001976 0.000000949 42 1 0.000001452 0.000001389 0.000000588 43 1 0.000000214 -0.000000644 -0.000000469 44 1 -0.000001856 -0.000000986 -0.000000288 45 1 -0.000001739 -0.000000655 -0.000000019 46 1 0.000002753 -0.000000369 -0.000000862 47 1 0.000002778 -0.000001890 -0.000001853 48 1 0.000002667 -0.000000858 -0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000035 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= 2.36D-11 DEPred=-4.15D-12 R=-5.70D+00 Trust test=-5.70D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.73318095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 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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=-9.776934D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981724 6.703363 2 9 0 -2.019128 10.795476 2.824705 3 9 0 2.458116 9.483334 0.049529 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084605 11.154928 5.098722 6 7 0 2.103594 10.869117 5.935402 7 7 0 2.711641 12.476447 4.463114 8 7 0 -0.528919 7.361613 6.475420 9 7 0 3.815435 4.270360 11.915542 10 6 0 3.051745 11.688495 5.515758 11 6 0 1.465372 12.105477 4.226611 12 6 0 -0.144994 10.402893 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387788 8.320199 4.370312 15 6 0 -1.375310 7.097881 3.445198 16 6 0 -1.519083 7.872599 5.797875 17 6 0 -2.201534 7.295842 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742023 11.213142 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089545 6.420107 10.051925 22 6 0 0.857739 5.856870 10.892159 23 6 0 2.035655 5.320762 10.350527 24 6 0 2.253383 5.355752 8.965933 25 6 0 1.296603 5.918262 8.134721 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200301 9.326771 2.029631 28 6 0 1.345778 9.805294 0.735367 29 6 0 0.387848 10.604202 0.126934 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898597 10.448953 2.144232 32 1 0 4.022038 11.722463 5.992462 33 1 0 0.810984 12.491649 3.458174 34 1 0 0.855568 7.946880 5.349864 35 1 0 -2.243422 8.954068 4.123285 36 1 0 -2.739599 7.103066 8.977559 37 1 0 -0.985833 6.854463 10.483510 38 1 0 0.697934 5.836726 11.965260 39 1 0 3.166172 4.940318 8.551261 40 1 0 1.456525 5.940780 7.062115 41 1 0 1.970602 8.710543 2.476552 42 1 0 0.536257 10.961497 -0.886371 43 1 0 -1.537081 11.549959 0.426746 44 1 0 -0.973301 11.057944 4.870496 45 1 0 -0.280345 10.077081 6.175392 46 1 0 -0.495810 6.482830 3.648751 47 1 0 -2.271327 6.491204 3.599226 48 1 0 -1.345524 7.410958 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412411 3.864391 5.493188 2.824619 0.000000 6 N 5.910255 5.165142 6.057193 3.048398 1.349096 7 N 7.602413 5.281119 5.338795 4.407889 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031488 8.923523 10.065969 10 C 7.191936 5.809733 5.924086 3.986394 2.080445 11 C 6.560650 3.977837 5.030824 3.744490 1.345030 12 C 4.052731 3.006708 5.793417 2.422943 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744724 3.804171 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247550 17 C 1.715163 6.299907 9.521808 4.943126 5.870290 18 C 2.541923 6.308948 8.757194 4.029344 5.287235 19 C 8.184715 11.505389 12.141614 7.890481 9.068963 20 C 3.980243 7.582666 9.428238 4.687315 5.980278 21 C 4.700863 8.666017 10.766702 6.000061 6.952077 22 C 6.075454 9.886860 11.544482 6.878646 7.853966 23 C 6.760070 10.151441 11.118275 6.680705 7.907176 24 C 6.290420 9.249845 9.827569 5.533098 7.067659 25 C 4.973107 7.935839 8.912305 4.403717 6.056805 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351046 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574778 29 C 7.847050 3.620508 2.355493 4.945423 5.050490 30 C 6.924630 2.347068 3.613778 4.796094 4.634355 31 C 5.592080 1.355991 4.072803 3.683832 3.627740 32 H 7.984311 6.884015 6.540489 4.705182 3.122399 33 H 6.735180 3.359735 4.835479 4.234698 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226004 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211837 10.601493 6.004568 6.788777 37 H 4.427233 8.675055 11.297775 6.503501 7.195599 38 H 6.777359 10.748087 12.584937 7.897606 8.693798 39 H 7.115854 9.693485 9.665391 5.728353 7.407720 40 H 4.910986 7.321467 7.920179 3.569739 5.583956 41 H 6.562220 4.515097 2.593322 2.247236 3.692667 42 H 8.885881 4.508840 2.598926 5.990174 6.013272 43 H 7.365882 2.559652 4.513849 5.766150 5.371838 44 H 4.112570 2.312553 6.123377 3.364487 2.072793 45 H 3.470336 3.842728 6.736312 2.720304 2.045498 46 H 4.222265 4.647414 5.539233 2.601402 5.140878 47 H 3.518842 4.380667 6.627279 3.931908 5.938105 48 H 4.645735 3.477142 4.927390 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068409 11.139879 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203606 1.321642 5.615923 11.226375 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157242 10.328864 6.705205 16 C 4.703384 6.393436 1.304071 8.880262 5.960966 17 C 5.984669 7.994712 2.304952 7.760335 7.305163 18 C 5.194357 7.310560 1.376132 6.856445 6.497375 19 C 8.138203 10.270225 6.471681 1.163244 8.984145 20 C 5.559808 7.790013 2.454844 5.389723 6.779430 21 C 6.445875 8.704063 3.724362 4.831495 7.628920 22 C 7.158506 9.412140 4.867715 3.508887 8.229653 23 C 7.090993 9.290986 5.075289 2.592341 8.059495 24 C 6.293151 8.437398 4.238790 3.509740 7.255668 25 C 5.477152 7.648060 2.858158 4.832670 6.575338 26 C 3.964579 4.233876 4.395560 11.256470 4.548122 27 C 4.295325 4.257516 5.159175 11.407780 4.599855 28 C 5.361564 4.785053 6.514160 12.717350 5.413770 29 C 6.062365 5.263817 7.187358 13.814382 6.108311 30 C 5.833136 5.240329 6.663798 13.698328 6.068677 31 C 4.854138 4.745710 5.331746 12.485014 5.339368 32 H 2.100448 2.150474 6.321508 9.521522 1.081604 33 H 3.231117 2.150031 6.100524 12.171417 3.146382 34 H 3.231082 4.974767 1.877823 8.086144 4.341704 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847947 8.886477 3.348828 7.721686 8.157812 37 H 6.807884 9.029020 4.065803 5.637417 8.021749 38 H 7.978723 10.218763 5.828275 3.489238 9.021070 39 H 6.566768 8.585616 4.881136 3.491242 7.400356 40 H 5.096732 7.144583 2.510969 5.648939 6.162156 41 H 4.079311 4.321759 4.904913 10.593071 4.390199 42 H 7.000119 5.970289 8.263761 14.812606 6.916897 43 H 6.638023 5.933151 7.425974 14.616238 6.853799 44 H 3.261437 3.969498 4.054149 10.892014 4.124919 45 H 2.523506 4.200100 2.743278 9.134700 3.759601 46 H 5.587950 6.846486 2.960307 9.582363 6.570374 47 H 6.615420 7.835778 3.473628 10.542387 7.682449 48 H 6.030450 6.810521 4.158381 11.272827 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160553 4.732101 4.781802 3.914735 4.692341 18 C 6.613920 4.330551 4.227248 3.662228 4.346128 19 C 10.268398 8.882166 8.852261 8.889932 9.229543 20 C 7.312347 5.297711 5.226335 4.916486 5.464770 21 C 8.287067 6.321762 6.462862 6.129968 6.764718 22 C 9.156628 7.397726 7.523691 7.324266 7.872982 23 C 9.157506 7.596261 7.556288 7.515288 7.904202 24 C 8.284982 6.770658 6.533836 6.570069 6.832345 25 C 7.320070 5.580448 5.285004 5.210185 5.524694 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688571 28 C 4.182574 4.690994 3.804189 4.784424 4.698680 29 C 4.496914 5.048153 4.346782 5.135738 5.139444 30 C 4.208231 4.366492 3.844374 4.425791 4.667766 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593404 7.550276 33 H 1.080671 2.848672 3.522509 4.802874 5.820033 34 H 4.350573 2.660071 1.921381 2.476194 3.053747 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079444 5.685581 5.840667 4.953336 5.698099 37 H 8.528209 6.466917 6.754103 6.299297 7.053282 38 H 9.988638 8.252617 8.483746 8.258396 8.858911 39 H 8.540189 7.240222 6.881399 7.045742 7.166033 40 H 6.785547 5.114576 4.578958 4.582309 4.737116 41 H 3.852732 3.801176 2.722401 3.875239 3.838500 42 H 5.321140 6.093246 5.431090 6.189598 6.110983 43 H 4.874659 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193336 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877231 11.756439 8.695975 29 C 6.577051 8.976825 8.524915 12.813361 9.496712 30 C 5.864424 8.200838 7.933888 12.644178 9.045524 31 C 4.513502 6.829044 6.574370 11.408200 7.713342 32 H 6.750062 7.912171 7.014552 8.774503 7.084399 33 H 5.677943 7.566262 7.154218 11.183170 8.003300 34 H 2.417685 4.136963 3.113550 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747041 2.727876 4.584583 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673416 3.409659 40 H 3.766228 4.026578 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763863 8.638426 13.543821 9.826003 44 H 3.362191 5.082793 4.954847 9.800178 6.064189 45 H 2.556703 3.870134 3.483910 8.044567 4.413732 46 H 2.756316 4.798900 4.170232 8.520041 5.051937 47 H 2.703365 4.533284 4.421760 9.433930 5.597709 48 H 3.435156 5.727179 5.397663 10.191036 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969127 9.001198 8.951522 7.851816 6.651569 27 C 8.629577 9.523758 9.272714 8.061653 6.992805 28 C 10.015882 10.908192 10.631945 9.400233 8.358341 29 C 10.781465 11.774889 11.625483 10.447695 9.322473 30 C 10.267533 11.364182 11.378695 10.293609 9.075453 31 C 8.911665 10.034847 10.111946 9.078065 7.825088 32 H 7.842151 8.271940 7.995012 7.246011 6.760622 33 H 9.008448 9.964267 10.021276 9.128908 8.081790 34 H 5.033255 5.923274 5.770245 4.663023 3.473503 35 H 6.797714 8.063963 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177811 8.955688 8.572883 7.310722 6.345548 42 H 11.860109 12.841119 12.662305 11.464763 10.363032 43 H 11.002491 12.152007 12.249439 11.209529 9.957843 44 H 7.009833 8.164821 8.485271 7.726519 6.497996 45 H 5.332670 6.430653 6.739301 6.041345 4.860196 46 H 6.416356 7.395328 7.257584 6.091042 4.863682 47 H 6.811942 7.961175 8.093213 7.110823 5.799060 48 H 7.819025 8.911514 8.890394 7.765933 6.489640 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515593 5.422689 6.202817 6.990154 7.062977 33 H 3.023753 3.494103 3.862147 3.852098 3.419344 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271916 8.291043 9.587809 10.018605 9.198270 37 H 8.272817 9.075217 10.448450 11.099829 10.460961 38 H 9.976795 10.542747 11.928106 12.766007 12.310990 39 H 8.078127 8.101684 9.384563 10.524635 10.513309 40 H 5.842193 6.070954 7.414477 8.425337 8.267208 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973917 4.903728 4.955803 4.027120 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330250 3.685965 4.787276 5.492699 5.259216 47 H 4.009713 4.749344 5.680522 6.003730 5.435137 48 H 2.665282 3.207411 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969354 4.922947 0.000000 35 H 2.821326 7.100269 4.720831 3.481762 0.000000 36 H 7.828065 8.716041 8.491590 5.176623 5.218849 37 H 9.081383 8.303355 9.184867 5.562234 6.814862 38 H 10.966956 9.020304 10.801449 6.945578 8.936776 39 H 9.376429 7.299140 9.407925 4.962585 8.061072 40 H 7.075012 6.415127 7.504598 2.705067 5.604127 41 H 3.371173 5.063761 4.074931 3.175280 4.530898 42 H 3.392059 7.749069 4.614315 6.934011 6.070670 43 H 2.137670 7.868338 3.948384 6.553170 4.571866 44 H 2.794452 5.162732 2.689580 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053845 46 H 4.260979 7.304634 6.152230 2.619819 3.063715 47 H 4.434543 8.526435 6.747287 3.867972 2.518158 48 H 3.081186 7.766450 5.620255 3.720714 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324949 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303757 4.963536 4.307103 0.000000 40 H 4.756816 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734811 9.995704 7.248867 5.381751 42 H 11.086742 12.184362 13.836685 11.499563 9.446318 43 H 9.712740 11.112608 13.068038 11.481101 9.189814 44 H 5.968990 7.012513 8.966037 8.252795 6.073929 45 H 4.769155 5.426128 7.242942 6.626430 4.572962 46 H 5.815108 6.862373 8.426553 6.310631 3.969444 47 H 5.433243 7.012690 8.901426 7.516269 5.117758 48 H 6.732370 8.112310 9.908609 8.019870 5.635957 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952275 4.506311 0.000000 45 H 4.540442 7.163625 6.065944 1.773425 0.000000 46 H 3.524194 6.456853 6.094370 4.759446 4.398747 47 H 4.917299 6.927238 6.016207 4.914887 4.843465 48 H 3.562546 5.190042 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595792825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051818520 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2772 367. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000280 -0.000003074 -0.000001945 2 9 -0.000000504 -0.000001503 -0.000000873 3 9 0.000002200 0.000002853 0.000001382 4 8 0.000000671 0.000000801 0.000000431 5 7 -0.000002052 0.000000766 0.000000987 6 7 -0.000002289 0.000001378 0.000001438 7 7 -0.000002881 0.000002231 0.000002094 8 7 0.000000450 -0.000000961 -0.000000699 9 7 0.000000087 0.000001712 0.000001173 10 6 -0.000002737 0.000002339 0.000002137 11 6 -0.000002423 0.000001147 0.000001193 12 6 -0.000001381 -0.000000219 0.000000108 13 6 0.000000055 -0.000000178 -0.000000088 14 6 0.000000837 -0.000001185 -0.000001047 15 6 0.000002303 -0.000001122 -0.000001271 16 6 0.000000345 -0.000001703 -0.000001133 17 6 -0.000000306 -0.000002697 -0.000001663 18 6 -0.000000018 -0.000001507 -0.000000908 19 6 -0.000000075 0.000001284 0.000000690 20 6 -0.000000037 -0.000000766 -0.000000621 21 6 -0.000000743 -0.000001279 -0.000000609 22 6 -0.000000796 -0.000000580 -0.000000203 23 6 0.000000108 0.000000469 0.000000337 24 6 0.000000759 0.000000979 0.000000508 25 6 0.000000729 0.000000348 0.000000043 26 6 0.000000599 0.000000252 0.000000025 27 6 0.000001189 0.000001386 0.000000676 28 6 0.000001541 0.000001796 0.000000751 29 6 0.000001207 0.000001047 0.000000444 30 6 0.000000481 -0.000000047 -0.000000112 31 6 0.000000235 -0.000000424 -0.000000389 32 1 -0.000003035 0.000003051 0.000002696 33 1 -0.000002265 0.000000798 0.000001042 34 1 0.000000562 0.000000491 0.000000109 35 1 0.000000397 -0.000001968 -0.000001359 36 1 -0.000000783 -0.000003294 -0.000001999 37 1 -0.000001378 -0.000002118 -0.000001051 38 1 -0.000001335 -0.000000944 -0.000000320 39 1 0.000001349 0.000001855 0.000000893 40 1 0.000001338 0.000000656 0.000000150 41 1 0.000001510 0.000001975 0.000000957 42 1 0.000001460 0.000001388 0.000000575 43 1 0.000000216 -0.000000642 -0.000000460 44 1 -0.000001841 -0.000001033 -0.000000192 45 1 -0.000001727 -0.000000682 -0.000000071 46 1 0.000002788 -0.000000364 -0.000000845 47 1 0.000002801 -0.000001862 -0.000001837 48 1 0.000002668 -0.000000852 -0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001388 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 0.000000028 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= 1.68D-11 DEPred=-9.78D-12 R=-1.72D+00 Trust test=-1.72D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.64333289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.903400D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981725 6.703365 2 9 0 -2.019125 10.795482 2.824707 3 9 0 2.458107 9.483321 0.049522 4 8 0 1.048858 8.394396 4.501523 5 7 0 1.084610 11.154929 5.098721 6 7 0 2.103597 10.869120 5.935404 7 7 0 2.711651 12.476439 4.463107 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270361 11.915544 10 6 0 3.051751 11.688493 5.515757 11 6 0 1.465382 12.105471 4.226604 12 6 0 -0.144990 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375314 7.097886 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295842 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742024 11.213144 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089559 6.420080 10.051924 22 6 0 0.857725 5.856844 10.892158 23 6 0 2.035655 5.320763 10.350529 24 6 0 2.253396 5.355779 8.965937 25 6 0 1.296615 5.918289 8.134725 26 6 0 0.059697 9.645614 2.766267 27 6 0 1.200297 9.326766 2.029629 28 6 0 1.345772 9.805286 0.735363 29 6 0 0.387843 10.604195 0.126931 30 6 0 -0.755479 10.928777 0.851345 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022043 11.722460 5.992462 33 1 0 0.810996 12.491641 3.458162 34 1 0 0.855568 7.946883 5.349865 35 1 0 -2.243422 8.954075 4.123289 36 1 0 -2.739602 7.103065 8.977559 37 1 0 -0.985858 6.854413 10.483508 38 1 0 0.697909 5.836677 11.965257 39 1 0 3.166196 4.940367 8.551267 40 1 0 1.456549 5.940827 7.062122 41 1 0 1.970597 8.710536 2.476548 42 1 0 0.536250 10.961488 -0.886376 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973298 11.057949 4.870498 45 1 0 -0.280340 10.077085 6.175392 46 1 0 -0.495813 6.482835 3.648751 47 1 0 -2.271330 6.491209 3.599231 48 1 0 -1.345531 7.410963 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412416 3.864390 5.493193 2.824618 0.000000 6 N 5.910258 5.165143 6.057204 3.048400 1.349096 7 N 7.602418 5.281119 5.338799 4.407883 2.190356 8 N 2.553866 5.228754 7.397036 2.729889 4.346033 9 N 9.345299 12.619929 13.031491 8.923526 10.065970 10 C 7.191940 5.809733 5.924096 3.986392 2.080445 11 C 6.560656 3.977836 5.030823 3.744483 1.345030 12 C 4.052736 3.006708 5.793420 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744721 3.804172 5.649429 2.945058 5.024435 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299910 9.521807 4.943128 5.870296 18 C 2.541923 6.308951 8.757194 4.029347 5.287239 19 C 8.184716 11.505390 12.141616 7.890484 9.068965 20 C 3.980243 7.582668 9.428238 4.687317 5.980281 21 C 4.700862 8.666028 10.766712 6.000072 6.952100 22 C 6.075454 9.886869 11.544492 6.878657 7.853986 23 C 6.760071 10.151443 11.118277 6.680708 7.907179 24 C 6.290421 9.249839 9.827561 5.533091 7.067642 25 C 4.973108 7.935833 8.912296 4.403708 6.056787 26 C 5.254106 2.376366 3.627589 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574197 28 C 7.602111 4.082693 1.345856 4.032708 4.574782 29 C 7.847050 3.620508 2.355493 4.945423 5.050493 30 C 6.924631 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984314 6.884016 6.540503 4.705182 3.122399 33 H 6.735187 3.359733 4.835472 4.234690 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226002 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788784 37 H 4.427232 8.675074 11.297792 6.503519 7.195638 38 H 6.777358 10.748101 12.584952 7.897620 8.693829 39 H 7.115856 9.693474 9.665376 5.728339 7.407689 40 H 4.910989 7.321453 7.920159 3.569716 5.583918 41 H 6.562219 4.515097 2.593322 2.247236 3.692670 42 H 8.885880 4.508840 2.598926 5.990174 6.013276 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112574 2.312554 6.123381 3.364487 2.072794 45 H 3.470342 3.842728 6.736314 2.720303 2.045497 46 H 4.222264 4.647414 5.539224 2.601402 5.140876 47 H 3.518837 4.380670 6.627272 3.931908 5.938105 48 H 4.645732 3.477142 4.927385 3.335228 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380605 0.000000 9 N 9.068411 11.139878 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203607 1.321642 5.615922 11.226375 2.086229 12 C 2.429331 3.594722 3.342534 9.958029 3.465685 13 C 3.269804 4.340612 2.936964 9.934408 4.233514 14 C 4.597417 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831417 3.157243 10.328866 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960967 17 C 5.984673 7.994718 2.304952 7.760336 7.305168 18 C 5.194360 7.310563 1.376132 6.856446 6.497378 19 C 8.138204 10.270224 6.471682 1.163244 8.984145 20 C 5.559812 7.790015 2.454844 5.389724 6.779432 21 C 6.445900 8.704088 3.724365 4.831495 7.628946 22 C 7.158528 9.412162 4.867718 3.508887 8.229676 23 C 7.090995 9.290986 5.075290 2.592341 8.059495 24 C 6.293131 8.437374 4.238788 3.509740 7.255645 25 C 5.477130 7.648035 2.858156 4.832671 6.575313 26 C 3.964584 4.233875 4.395561 11.256473 4.548124 27 C 4.295333 4.257517 5.159175 11.407783 4.599861 28 C 5.361573 4.785056 6.514159 12.717353 5.413779 29 C 6.062372 5.263820 7.187358 13.814385 6.108318 30 C 5.833141 5.240331 6.663799 13.698330 6.068682 31 C 4.854142 4.745710 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321508 9.521522 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231083 4.974763 1.877824 8.086147 4.341703 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847953 8.886484 3.348829 7.721688 8.157818 37 H 6.807926 9.029064 4.065808 5.637416 8.021793 38 H 7.978757 10.218799 5.828278 3.489238 9.021107 39 H 6.566732 8.585573 4.881133 3.491243 7.400313 40 H 5.096688 7.144536 2.510964 5.648938 6.162108 41 H 4.079320 4.321759 4.904912 10.593074 4.390206 42 H 7.000127 5.970294 8.263760 14.812609 6.916905 43 H 6.638027 5.933153 7.425975 14.616240 6.853803 44 H 3.261436 3.969500 4.054150 10.892015 4.124919 45 H 2.523504 4.200100 2.743278 9.134701 3.759599 46 H 5.587952 6.846480 2.960308 9.582367 6.570372 47 H 6.615421 7.835775 3.473627 10.542387 7.682449 48 H 6.030453 6.810519 4.158383 11.272830 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501838 2.481118 17 C 7.160560 4.732107 4.781804 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268398 8.882168 8.852263 8.889933 9.229545 20 C 7.312350 5.297715 5.226337 4.916487 5.464770 21 C 8.287091 6.321781 6.462874 6.129972 6.764716 22 C 9.156648 7.397742 7.523700 7.324269 7.872980 23 C 9.157507 7.596264 7.556290 7.515289 7.904203 24 C 8.284962 6.770646 6.533830 6.570067 6.832350 25 C 7.320049 5.580435 5.284996 5.210183 5.524698 26 C 3.187387 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558089 2.529177 3.631827 3.688567 28 C 4.182573 4.690997 3.804189 4.784422 4.698675 29 C 4.496914 5.048155 4.346782 5.135736 5.139440 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820027 34 H 4.350568 2.660071 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079452 5.685587 5.840669 4.953335 5.698096 37 H 8.528250 6.466949 6.754122 6.299304 7.053278 38 H 9.988671 8.252641 8.483760 8.258401 8.858908 39 H 8.540153 7.240200 6.881386 7.045739 7.166039 40 H 6.785505 5.114548 4.578939 4.582304 4.737124 41 H 3.852729 3.801178 2.722401 3.875237 3.838496 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874659 5.049288 4.694473 5.099544 5.381282 44 H 2.731128 1.090579 2.193337 2.813758 4.227906 45 H 3.310540 1.091154 2.181831 2.751614 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760358 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574372 11.408202 7.713344 32 H 6.750062 7.912175 7.014554 8.774502 7.084400 33 H 5.677943 7.566269 7.154222 11.183170 8.003303 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824539 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882360 4.631274 2.673416 3.409659 40 H 3.766226 4.026583 2.681057 4.593855 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569448 43 H 6.509403 8.763865 8.638427 13.543823 9.826005 44 H 3.362193 5.082798 4.954850 9.800179 6.064191 45 H 2.556705 3.870140 3.483914 8.044568 4.413736 46 H 2.756317 4.798899 4.170232 8.520045 5.051938 47 H 2.703363 4.533278 4.421757 9.433929 5.597706 48 H 3.435156 5.727176 5.397663 10.191039 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969138 9.001208 8.951524 7.851810 6.651561 27 C 8.629588 9.523768 9.272716 8.061646 6.992796 28 C 10.015893 10.908202 10.631947 9.400226 8.358332 29 C 10.781476 11.774899 11.625485 10.447688 9.322465 30 C 10.267544 11.364192 11.378697 10.293602 9.075445 31 C 8.911676 10.034857 10.111948 9.078059 7.825081 32 H 7.842177 8.271964 7.995012 7.245985 6.760595 33 H 9.008471 9.964287 10.021277 9.128890 8.081771 34 H 5.033265 5.923283 5.770247 4.663017 3.473495 35 H 6.797718 8.063966 8.383912 7.524649 6.151380 36 H 2.939975 4.261399 5.278705 5.289913 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177821 8.955698 8.572885 7.310714 6.345539 42 H 11.860119 12.841129 12.662307 11.464756 10.363024 43 H 11.002502 12.152017 12.249441 11.209522 9.957836 44 H 7.009850 8.164835 8.485272 7.726508 6.497983 45 H 5.332690 6.430669 6.739303 6.041332 4.860181 46 H 6.416355 7.395328 7.257586 6.091049 4.863689 47 H 6.811933 7.961167 8.093212 7.110828 5.799067 48 H 7.819024 8.911514 8.890396 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515597 5.422697 6.202828 6.990163 7.062983 33 H 3.023746 3.494094 3.862140 3.852092 3.419340 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271918 8.291043 9.587809 10.018605 9.198270 37 H 8.272836 9.075235 10.448468 11.099847 10.460979 38 H 9.976810 10.542762 11.928122 12.766022 12.311005 39 H 8.078114 8.101669 9.384548 10.524621 10.513296 40 H 5.842175 6.070934 7.414458 8.425319 8.267192 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465716 5.684367 6.108044 5.412635 46 H 3.330246 3.685959 4.787269 5.492693 5.259212 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967528 4.284912 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375216 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969353 4.922941 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716046 8.491598 5.176625 5.218848 37 H 9.081402 8.303400 9.184906 5.562251 6.814869 38 H 10.966971 9.020343 10.801481 6.945591 8.936781 39 H 9.376416 7.299093 9.407892 4.962572 8.061068 40 H 7.074996 6.415077 7.504560 2.705044 5.604122 41 H 3.371173 5.063770 4.074922 3.175280 4.530896 42 H 3.392059 7.749080 4.614311 6.934010 6.070669 43 H 2.137670 7.868343 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689585 3.640505 2.568623 45 H 4.095214 4.609905 3.795317 2.551381 3.053845 46 H 4.260976 7.304633 6.152221 2.619819 3.063714 47 H 4.434543 8.526434 6.747283 3.867971 2.518159 48 H 3.081185 7.766453 5.620248 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324936 0.000000 38 H 4.727215 2.463014 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756824 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734828 9.995718 7.248851 5.381730 42 H 11.086742 12.184381 13.836700 11.499549 9.446301 43 H 9.712741 11.112627 13.068053 11.481089 9.189799 44 H 5.968995 7.012543 8.966059 8.252775 6.073904 45 H 4.769162 5.426162 7.242966 6.626407 4.572931 46 H 5.815107 6.862370 8.426550 6.310640 3.969457 47 H 5.433236 7.012676 8.901414 7.516280 5.117774 48 H 6.732367 8.112309 9.908608 8.019876 5.635964 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952279 4.506313 0.000000 45 H 4.540443 7.163627 6.065945 1.773424 0.000000 46 H 3.524186 6.456846 6.094367 4.759446 4.398747 47 H 4.917294 6.927234 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593885433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049911206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3107. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000136 -0.000003123 -0.000001981 2 9 -0.000000456 -0.000001528 -0.000000880 3 9 0.000002195 0.000002865 0.000001372 4 8 0.000000658 0.000000792 0.000000337 5 7 -0.000002159 0.000000714 0.000000809 6 7 -0.000002179 0.000001419 0.000001558 7 7 -0.000002884 0.000002155 0.000002120 8 7 0.000000460 -0.000000906 -0.000000781 9 7 0.000000046 0.000001759 0.000001133 10 6 -0.000002741 0.000002381 0.000002029 11 6 -0.000002234 0.000001332 0.000001376 12 6 -0.000001512 -0.000000489 0.000000060 13 6 0.000000184 -0.000000096 -0.000000119 14 6 0.000000755 -0.000001329 -0.000000941 15 6 0.000002375 -0.000001058 -0.000001199 16 6 0.000000298 -0.000001593 -0.000001219 17 6 -0.000000470 -0.000002647 -0.000001681 18 6 -0.000000065 -0.000001502 -0.000000885 19 6 -0.000000044 0.000001230 0.000000705 20 6 0.000000008 -0.000000821 -0.000000477 21 6 -0.000000749 -0.000001236 -0.000000604 22 6 -0.000000627 -0.000000632 -0.000000260 23 6 -0.000000020 0.000000544 0.000000371 24 6 0.000000756 0.000000957 0.000000541 25 6 0.000000797 0.000000264 0.000000046 26 6 0.000000510 0.000000292 0.000000093 27 6 0.000001285 0.000001405 0.000000588 28 6 0.000001525 0.000001772 0.000000844 29 6 0.000001204 0.000001068 0.000000425 30 6 0.000000549 -0.000000057 -0.000000192 31 6 0.000000139 -0.000000399 -0.000000276 32 1 -0.000003066 0.000003060 0.000002663 33 1 -0.000002305 0.000000778 0.000001037 34 1 0.000000555 0.000000444 0.000000239 35 1 0.000000370 -0.000001949 -0.000001359 36 1 -0.000000718 -0.000003324 -0.000001987 37 1 -0.000001382 -0.000002069 -0.000001065 38 1 -0.000001331 -0.000000915 -0.000000333 39 1 0.000001323 0.000001833 0.000000893 40 1 0.000001306 0.000000653 0.000000100 41 1 0.000001505 0.000001975 0.000000950 42 1 0.000001449 0.000001389 0.000000590 43 1 0.000000213 -0.000000644 -0.000000467 44 1 -0.000001855 -0.000000985 -0.000000284 45 1 -0.000001733 -0.000000662 -0.000000013 46 1 0.000002753 -0.000000370 -0.000000862 47 1 0.000002779 -0.000001890 -0.000001853 48 1 0.000002667 -0.000000857 -0.000001159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000001387 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 0.000000033 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= -3.96D-11 DEPred=-5.90D-12 R= 6.70D+00 Trust test= 6.70D+00 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.90855584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 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0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-6.184375D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703364 2 9 0 -2.019127 10.795476 2.824705 3 9 0 2.458117 9.483334 0.049530 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084604 11.154929 5.098722 6 7 0 2.103594 10.869119 5.935401 7 7 0 2.711639 12.476450 4.463112 8 7 0 -0.528919 7.361613 6.475421 9 7 0 3.815433 4.270357 11.915541 10 6 0 3.051744 11.688498 5.515756 11 6 0 1.465370 12.105478 4.226610 12 6 0 -0.144994 10.402893 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387788 8.320199 4.370312 15 6 0 -1.375310 7.097881 3.445199 16 6 0 -1.519083 7.872600 5.797875 17 6 0 -2.201534 7.295844 8.059983 18 6 0 -0.887850 7.036260 7.763463 19 6 0 3.017119 4.742020 11.213142 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089545 6.420107 10.051926 22 6 0 0.857739 5.856870 10.892159 23 6 0 2.035654 5.320760 10.350527 24 6 0 2.253382 5.355749 8.965933 25 6 0 1.296602 5.918261 8.134721 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200302 9.326771 2.029632 28 6 0 1.345778 9.805294 0.735368 29 6 0 0.387848 10.604201 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898596 10.448953 2.144233 32 1 0 4.022037 11.722466 5.992459 33 1 0 0.810981 12.491650 3.458173 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243422 8.954068 4.123285 36 1 0 -2.739599 7.103068 8.977560 37 1 0 -0.985832 6.854463 10.483511 38 1 0 0.697934 5.836725 11.965260 39 1 0 3.166171 4.940315 8.551260 40 1 0 1.456524 5.940779 7.062115 41 1 0 1.970603 8.710543 2.476553 42 1 0 0.536258 10.961497 -0.886371 43 1 0 -1.537081 11.549959 0.426746 44 1 0 -0.973302 11.057943 4.870497 45 1 0 -0.280344 10.077081 6.175392 46 1 0 -0.495809 6.482830 3.648752 47 1 0 -2.271326 6.491203 3.599226 48 1 0 -1.345523 7.410958 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890313 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241398 4.795003 0.000000 5 N 5.412410 3.864390 5.493187 2.824620 0.000000 6 N 5.910255 5.165142 6.057191 3.048399 1.349096 7 N 7.602412 5.281117 5.338794 4.407890 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346034 9 N 9.345298 12.619927 13.031487 8.923523 10.065971 10 C 7.191935 5.809732 5.924084 3.986394 2.080445 11 C 6.560648 3.977835 5.030824 3.744490 1.345030 12 C 4.052730 3.006708 5.793417 2.422943 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744725 3.804172 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299907 9.521807 4.943126 5.870290 18 C 2.541923 6.308948 8.757194 4.029345 5.287236 19 C 8.184715 11.505389 12.141613 7.890481 9.068966 20 C 3.980243 7.582666 9.428238 4.687315 5.980280 21 C 4.700863 8.666017 10.766702 6.000061 6.952078 22 C 6.075455 9.886860 11.544482 6.878646 7.853968 23 C 6.760070 10.151441 11.118275 6.680705 7.907179 24 C 6.290420 9.249845 9.827569 5.533099 7.067662 25 C 4.973107 7.935840 8.912305 4.403718 6.056808 26 C 5.254104 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620509 2.355493 4.945423 5.050489 30 C 6.924629 2.347068 3.613778 4.796094 4.634354 31 C 5.592079 1.355991 4.072803 3.683832 3.627740 32 H 7.984311 6.884014 6.540487 4.705183 3.122399 33 H 6.735178 3.359732 4.835480 4.234699 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226005 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211836 10.601493 6.004568 6.788777 37 H 4.427233 8.675055 11.297774 6.503500 7.195600 38 H 6.777360 10.748087 12.584937 7.897605 8.693800 39 H 7.115854 9.693486 9.665391 5.728354 7.407724 40 H 4.910986 7.321467 7.920179 3.569740 5.583959 41 H 6.562220 4.515097 2.593322 2.247236 3.692667 42 H 8.885880 4.508840 2.598926 5.990174 6.013271 43 H 7.365882 2.559652 4.513849 5.766150 5.371837 44 H 4.112567 2.312553 6.123378 3.364487 2.072793 45 H 3.470335 3.842729 6.736312 2.720304 2.045498 46 H 4.222266 4.647414 5.539233 2.601402 5.140878 47 H 3.518843 4.380668 6.627279 3.931908 5.938105 48 H 4.645735 3.477142 4.927390 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418637 6.380608 0.000000 9 N 9.068413 11.139884 7.617360 0.000000 10 C 1.321541 1.358160 5.697723 9.826967 0.000000 11 C 2.203607 1.321642 5.615924 11.226379 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020239 5.689194 15 C 5.703167 6.831420 3.157242 10.328862 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984670 7.994712 2.304952 7.760335 7.305164 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138207 10.270230 6.471681 1.163244 8.984150 20 C 5.559811 7.790016 2.454844 5.389723 6.779433 21 C 6.445878 8.704066 3.724362 4.831495 7.628924 22 C 7.158509 9.412143 4.867715 3.508887 8.229657 23 C 7.090997 9.290990 5.075289 2.592341 8.059499 24 C 6.293155 8.437403 4.238790 3.509739 7.255674 25 C 5.477156 7.648064 2.858158 4.832670 6.575343 26 C 3.964579 4.233875 4.395560 11.256470 4.548121 27 C 4.295324 4.257515 5.159176 11.407780 4.599854 28 C 5.361563 4.785052 6.514160 12.717350 5.413768 29 C 6.062363 5.263815 7.187358 13.814382 6.108309 30 C 5.833134 5.240326 6.663798 13.698328 6.068675 31 C 4.854137 4.745708 5.331746 12.485014 5.339366 32 H 2.100447 2.150474 6.321511 9.521529 1.081604 33 H 3.231117 2.150031 6.100525 12.171420 3.146382 34 H 3.231084 4.974769 1.877823 8.086144 4.341706 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847948 8.886477 3.348828 7.721686 8.157813 37 H 6.807886 9.029021 4.065803 5.637417 8.021751 38 H 7.978726 10.218766 5.828275 3.489238 9.021073 39 H 6.566773 8.585621 4.881136 3.491242 7.400362 40 H 5.096736 7.144587 2.510969 5.648938 6.162161 41 H 4.079310 4.321760 4.904913 10.593071 4.390199 42 H 7.000118 5.970287 8.263761 14.812606 6.916894 43 H 6.638022 5.933148 7.425974 14.616238 6.853796 44 H 3.261437 3.969498 4.054148 10.892014 4.124919 45 H 2.523506 4.200100 2.743278 9.134700 3.759601 46 H 5.587950 6.846486 2.960306 9.582362 6.570374 47 H 6.615420 7.835778 3.473627 10.542385 7.682450 48 H 6.030450 6.810520 4.158381 11.272825 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160553 4.732100 4.781802 3.914735 4.692342 18 C 6.613921 4.330551 4.227248 3.662228 4.346128 19 C 10.268401 8.882166 8.852261 8.889931 9.229542 20 C 7.312349 5.297712 5.226335 4.916486 5.464770 21 C 8.287069 6.321762 6.462862 6.129968 6.764718 22 C 9.156630 7.397726 7.523691 7.324265 7.872981 23 C 9.157509 7.596262 7.556288 7.515288 7.904200 24 C 8.284985 6.770659 6.533837 6.570069 6.832344 25 C 7.320073 5.580449 5.285005 5.210184 5.524693 26 C 3.187389 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688571 28 C 4.182574 4.690994 3.804189 4.784424 4.698680 29 C 4.496913 5.048153 4.346782 5.135738 5.139444 30 C 4.208229 4.366492 3.844374 4.425791 4.667766 31 C 3.559314 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522509 4.802873 5.820033 34 H 4.350575 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079443 5.685580 5.840667 4.953336 5.698100 37 H 8.528209 6.466917 6.754103 6.299297 7.053282 38 H 9.988640 8.252617 8.483746 8.258396 8.858911 39 H 8.540193 7.240223 6.881400 7.045742 7.166031 40 H 6.785550 5.114577 4.578959 4.582308 4.737114 41 H 3.852733 3.801176 2.722401 3.875239 3.838500 42 H 5.321138 6.093246 5.431090 6.189598 6.110983 43 H 4.874657 5.049287 4.694473 5.099544 5.381285 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717579 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877231 11.756439 8.695975 29 C 6.577051 8.976825 8.524915 12.813361 9.496712 30 C 5.864424 8.200837 7.933888 12.644178 9.045524 31 C 4.513502 6.829044 6.574370 11.408200 7.713343 32 H 6.750063 7.912173 7.014555 8.774509 7.084403 33 H 5.677942 7.566261 7.154218 11.183172 8.003301 34 H 2.417685 4.136963 3.113550 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747041 2.727876 4.584582 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673415 3.409659 40 H 3.766228 4.026578 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763863 8.638426 13.543821 9.826003 44 H 3.362190 5.082791 4.954846 9.800178 6.064188 45 H 2.556703 3.870133 3.483910 8.044567 4.413733 46 H 2.756316 4.798901 4.170232 8.520040 5.051936 47 H 2.703365 4.533284 4.421760 9.433928 5.597708 48 H 3.435156 5.727179 5.397663 10.191034 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969127 9.001198 8.951522 7.851817 6.651569 27 C 8.629577 9.523758 9.272714 8.061654 6.992805 28 C 10.015882 10.908192 10.631945 9.400233 8.358341 29 C 10.781465 11.774889 11.625483 10.447696 9.322473 30 C 10.267533 11.364182 11.378695 10.293609 9.075453 31 C 8.911665 10.034847 10.111946 9.078066 7.825089 32 H 7.842155 8.271945 7.995018 7.246018 6.760627 33 H 9.008449 9.964269 10.021279 9.128911 8.081793 34 H 5.033255 5.923274 5.770245 4.663023 3.473504 35 H 6.797715 8.063963 8.383911 7.524651 6.151383 36 H 2.939980 4.261401 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177810 8.955688 8.572883 7.310722 6.345548 42 H 11.860109 12.841119 12.662305 11.464763 10.363033 43 H 11.002491 12.152008 12.249439 11.209529 9.957843 44 H 7.009833 8.164821 8.485271 7.726520 6.497997 45 H 5.332670 6.430654 6.739301 6.041346 4.860197 46 H 6.416356 7.395328 7.257582 6.091041 4.863681 47 H 6.811942 7.961174 8.093211 7.110821 5.799059 48 H 7.819024 8.911514 8.890393 7.765932 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422688 6.202815 6.990152 7.062975 33 H 3.023753 3.494103 3.862147 3.852097 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272817 9.075217 10.448450 11.099829 10.460961 38 H 9.976795 10.542746 11.928106 12.766007 12.310990 39 H 8.078128 8.101684 9.384563 10.524635 10.513310 40 H 5.842194 6.070954 7.414477 8.425337 8.267208 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330250 3.685965 4.787276 5.492699 5.259216 47 H 4.009713 4.749344 5.680522 6.003730 5.435137 48 H 2.665282 3.207411 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969356 4.922948 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828065 8.716042 8.491588 5.176623 5.218849 37 H 9.081383 8.303358 9.184867 5.562234 6.814862 38 H 10.966956 9.020308 10.801451 6.945578 8.936777 39 H 9.376429 7.299147 9.407929 4.962585 8.061072 40 H 7.075012 6.415133 7.504601 2.705068 5.604127 41 H 3.371173 5.063760 4.074932 3.175280 4.530897 42 H 3.392059 7.749066 4.614314 6.934011 6.070670 43 H 2.137670 7.868336 3.948382 6.553170 4.571866 44 H 2.794453 5.162732 2.689580 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551382 3.053846 46 H 4.260979 7.304634 6.152230 2.619818 3.063715 47 H 4.434543 8.526435 6.747286 3.867971 2.518158 48 H 3.081186 7.766449 5.620254 3.720714 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324949 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303757 4.963536 4.307103 0.000000 40 H 4.756816 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734811 9.995703 7.248867 5.381752 42 H 11.086742 12.184362 13.836684 11.499563 9.446318 43 H 9.712739 11.112608 13.068038 11.481102 9.189814 44 H 5.968988 7.012512 8.966037 8.252796 6.073930 45 H 4.769154 5.426128 7.242942 6.626431 4.572963 46 H 5.815109 6.862373 8.426552 6.310629 3.969442 47 H 5.433243 7.012690 8.901425 7.516267 5.117757 48 H 6.732371 8.112310 9.908608 8.019869 5.635956 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524194 6.456853 6.094371 4.759445 4.398747 47 H 4.917298 6.927239 6.016208 4.914887 4.843466 48 H 3.562546 5.190042 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595734652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051760327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000325 -0.000003066 -0.000001939 2 9 -0.000000493 -0.000001505 -0.000000882 3 9 0.000002216 0.000002850 0.000001368 4 8 0.000000651 0.000000802 0.000000431 5 7 -0.000002003 0.000000735 0.000001033 6 7 -0.000002359 0.000001430 0.000001340 7 7 -0.000002790 0.000002301 0.000002057 8 7 0.000000424 -0.000000962 -0.000000662 9 7 0.000000063 0.000001730 0.000001150 10 6 -0.000002754 0.000002273 0.000002205 11 6 -0.000002514 0.000001069 0.000001251 12 6 -0.000001351 -0.000000209 0.000000111 13 6 0.000000086 -0.000000138 -0.000000106 14 6 0.000000826 -0.000001194 -0.000001066 15 6 0.000002316 -0.000001113 -0.000001265 16 6 0.000000419 -0.000001733 -0.000001086 17 6 -0.000000322 -0.000002699 -0.000001647 18 6 0.000000019 -0.000001484 -0.000001016 19 6 0.000000010 0.000001229 0.000000765 20 6 -0.000000032 -0.000000778 -0.000000593 21 6 -0.000000775 -0.000001257 -0.000000640 22 6 -0.000000829 -0.000000564 -0.000000190 23 6 0.000000108 0.000000471 0.000000340 24 6 0.000000755 0.000000988 0.000000447 25 6 0.000000712 0.000000356 0.000000021 26 6 0.000000577 0.000000261 0.000000020 27 6 0.000001165 0.000001391 0.000000699 28 6 0.000001546 0.000001785 0.000000770 29 6 0.000001187 0.000001062 0.000000434 30 6 0.000000472 -0.000000052 -0.000000093 31 6 0.000000264 -0.000000444 -0.000000377 32 1 -0.000003018 0.000003063 0.000002691 33 1 -0.000002272 0.000000813 0.000001019 34 1 0.000000560 0.000000490 0.000000112 35 1 0.000000389 -0.000001968 -0.000001359 36 1 -0.000000781 -0.000003297 -0.000001994 37 1 -0.000001371 -0.000002121 -0.000001055 38 1 -0.000001338 -0.000000946 -0.000000299 39 1 0.000001361 0.000001851 0.000000892 40 1 0.000001333 0.000000659 0.000000167 41 1 0.000001511 0.000001975 0.000000952 42 1 0.000001461 0.000001390 0.000000569 43 1 0.000000219 -0.000000642 -0.000000464 44 1 -0.000001837 -0.000001037 -0.000000195 45 1 -0.000001728 -0.000000675 -0.000000085 46 1 0.000002780 -0.000000363 -0.000000847 47 1 0.000002794 -0.000001870 -0.000001838 48 1 0.000002667 -0.000000855 -0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001388 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 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= 2.73D-11 DEPred=-6.18D-12 R=-4.41D+00 Trust test=-4.41D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.77127318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 -0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09609 D14 -1.55950 0.00000 0.00000 -0.00001 -0.00001 -1.55950 D15 2.58407 -0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53485 -0.00000 0.00000 -0.00001 -0.00001 0.53484 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66616 D19 -2.71537 -0.00000 0.00000 -0.00001 -0.00001 -2.71538 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 -3.13816 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-0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-6.079019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981726 6.703365 2 9 0 -2.019126 10.795482 2.824707 3 9 0 2.458107 9.483321 0.049522 4 8 0 1.048858 8.394396 4.501523 5 7 0 1.084610 11.154929 5.098721 6 7 0 2.103596 10.869120 5.935405 7 7 0 2.711651 12.476439 4.463107 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270361 11.915543 10 6 0 3.051750 11.688493 5.515758 11 6 0 1.465382 12.105471 4.226604 12 6 0 -0.144991 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375314 7.097885 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295843 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742024 11.213144 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089559 6.420081 10.051924 22 6 0 0.857725 5.856844 10.892158 23 6 0 2.035655 5.320763 10.350529 24 6 0 2.253396 5.355779 8.965937 25 6 0 1.296615 5.918289 8.134725 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200297 9.326767 2.029629 28 6 0 1.345772 9.805286 0.735363 29 6 0 0.387843 10.604195 0.126931 30 6 0 -0.755479 10.928777 0.851345 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022042 11.722460 5.992463 33 1 0 0.810997 12.491641 3.458162 34 1 0 0.855568 7.946883 5.349864 35 1 0 -2.243422 8.954074 4.123288 36 1 0 -2.739602 7.103066 8.977559 37 1 0 -0.985857 6.854414 10.483508 38 1 0 0.697910 5.836678 11.965257 39 1 0 3.166196 4.940366 8.551267 40 1 0 1.456549 5.940827 7.062121 41 1 0 1.970597 8.710536 2.476548 42 1 0 0.536250 10.961488 -0.886376 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973298 11.057949 4.870498 45 1 0 -0.280341 10.077085 6.175392 46 1 0 -0.495813 6.482835 3.648751 47 1 0 -2.271330 6.491208 3.599231 48 1 0 -1.345530 7.410963 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412415 3.864390 5.493193 2.824617 0.000000 6 N 5.910257 5.165143 6.057204 3.048400 1.349096 7 N 7.602418 5.281119 5.338799 4.407883 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619929 13.031490 8.923525 10.065970 10 C 7.191939 5.809733 5.924097 3.986392 2.080445 11 C 6.560655 3.977836 5.030823 3.744482 1.345030 12 C 4.052736 3.006708 5.793420 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744722 3.804173 5.649429 2.945058 5.024436 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299910 9.521807 4.943128 5.870296 18 C 2.541923 6.308951 8.757194 4.029347 5.287238 19 C 8.184716 11.505390 12.141616 7.890483 9.068965 20 C 3.980243 7.582668 9.428238 4.687317 5.980281 21 C 4.700862 8.666028 10.766712 6.000072 6.952099 22 C 6.075454 9.886869 11.544492 6.878656 7.853986 23 C 6.760071 10.151443 11.118277 6.680708 7.907178 24 C 6.290421 9.249839 9.827561 5.533091 7.067642 25 C 4.973109 7.935833 8.912296 4.403708 6.056787 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574782 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984313 6.884016 6.540504 4.705182 3.122399 33 H 6.735187 3.359734 4.835472 4.234689 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226002 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788783 37 H 4.427232 8.675074 11.297792 6.503519 7.195637 38 H 6.777358 10.748101 12.584952 7.897620 8.693828 39 H 7.115856 9.693474 9.665376 5.728339 7.407690 40 H 4.910989 7.321453 7.920160 3.569717 5.583918 41 H 6.562219 4.515097 2.593322 2.247236 3.692670 42 H 8.885880 4.508840 2.598926 5.990174 6.013277 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112574 2.312554 6.123381 3.364487 2.072794 45 H 3.470341 3.842728 6.736314 2.720303 2.045497 46 H 4.222264 4.647414 5.539224 2.601402 5.140876 47 H 3.518837 4.380670 6.627272 3.931908 5.938105 48 H 4.645732 3.477142 4.927385 3.335228 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380605 0.000000 9 N 9.068411 11.139877 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826961 0.000000 11 C 2.203607 1.321642 5.615922 11.226375 2.086229 12 C 2.429331 3.594722 3.342535 9.958029 3.465685 13 C 3.269804 4.340612 2.936964 9.934408 4.233514 14 C 4.597417 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831417 3.157243 10.328866 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984672 7.994717 2.304952 7.760335 7.305167 18 C 5.194359 7.310562 1.376132 6.856446 6.497377 19 C 8.138204 10.270223 6.471682 1.163244 8.984144 20 C 5.559811 7.790015 2.454844 5.389724 6.779431 21 C 6.445899 8.704087 3.724365 4.831495 7.628945 22 C 7.158527 9.412161 4.867717 3.508887 8.229675 23 C 7.090994 9.290985 5.075290 2.592341 8.059494 24 C 6.293131 8.437374 4.238788 3.509740 7.255644 25 C 5.477130 7.648035 2.858156 4.832670 6.575313 26 C 3.964584 4.233875 4.395561 11.256473 4.548125 27 C 4.295334 4.257517 5.159175 11.407782 4.599862 28 C 5.361574 4.785056 6.514159 12.717353 5.413779 29 C 6.062373 5.263821 7.187358 13.814385 6.108319 30 C 5.833141 5.240332 6.663799 13.698330 6.068683 31 C 4.854142 4.745710 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321507 9.521520 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231083 4.974762 1.877824 8.086146 4.341702 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847951 8.886483 3.348829 7.721688 8.157817 37 H 6.807924 9.029062 4.065808 5.637416 8.021791 38 H 7.978755 10.218798 5.828278 3.489238 9.021105 39 H 6.566732 8.585573 4.881133 3.491243 7.400313 40 H 5.096689 7.144536 2.510964 5.648938 6.162108 41 H 4.079321 4.321759 4.904912 10.593074 4.390206 42 H 7.000128 5.970294 8.263760 14.812608 6.916906 43 H 6.638027 5.933154 7.425975 14.616240 6.853803 44 H 3.261435 3.969500 4.054150 10.892015 4.124919 45 H 2.523504 4.200100 2.743278 9.134701 3.759599 46 H 5.587952 6.846480 2.960308 9.582366 6.570372 47 H 6.615421 7.835775 3.473627 10.542386 7.682449 48 H 6.030454 6.810519 4.158382 11.272830 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501838 2.481118 17 C 7.160559 4.732106 4.781804 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268398 8.882168 8.852263 8.889933 9.229545 20 C 7.312350 5.297715 5.226337 4.916487 5.464770 21 C 8.287090 6.321781 6.462873 6.129972 6.764716 22 C 9.156648 7.397742 7.523700 7.324269 7.872980 23 C 9.157507 7.596264 7.556290 7.515289 7.904203 24 C 8.284962 6.770647 6.533830 6.570067 6.832350 25 C 7.320049 5.580435 5.284996 5.210183 5.524698 26 C 3.187387 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558089 2.529177 3.631827 3.688567 28 C 4.182573 4.690997 3.804189 4.784422 4.698675 29 C 4.496914 5.048155 4.346782 5.135736 5.139440 30 C 4.208231 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820027 34 H 4.350568 2.660071 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079451 5.685586 5.840669 4.953335 5.698096 37 H 8.528249 6.466948 6.754122 6.299303 7.053278 38 H 9.988670 8.252640 8.483760 8.258400 8.858908 39 H 8.540153 7.240201 6.881386 7.045739 7.166039 40 H 6.785505 5.114548 4.578939 4.582304 4.737124 41 H 3.852728 3.801178 2.722401 3.875237 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874660 5.049288 4.694473 5.099544 5.381283 44 H 2.731128 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760358 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644180 9.045526 31 C 4.513503 6.829046 6.574372 11.408202 7.713344 32 H 6.750061 7.912174 7.014553 8.774501 7.084399 33 H 5.677943 7.566269 7.154221 11.183170 8.003302 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611520 2.942011 37 H 4.824539 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882360 4.631274 2.673416 3.409659 40 H 3.766226 4.026583 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763864 8.638427 13.543823 9.826004 44 H 3.362193 5.082798 4.954850 9.800179 6.064191 45 H 2.556704 3.870139 3.483914 8.044568 4.413735 46 H 2.756317 4.798900 4.170232 8.520044 5.051938 47 H 2.703363 4.533278 4.421757 9.433929 5.597706 48 H 3.435156 5.727176 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969138 9.001208 8.951524 7.851810 6.651561 27 C 8.629588 9.523767 9.272716 8.061646 6.992796 28 C 10.015893 10.908202 10.631947 9.400226 8.358333 29 C 10.781476 11.774899 11.625485 10.447689 9.322465 30 C 10.267544 11.364192 11.378697 10.293602 9.075445 31 C 8.911676 10.034857 10.111948 9.078059 7.825081 32 H 7.842175 8.271962 7.995011 7.245984 6.760595 33 H 9.008470 9.964286 10.021277 9.128889 8.081771 34 H 5.033265 5.923283 5.770247 4.663017 3.473495 35 H 6.797718 8.063966 8.383912 7.524650 6.151380 36 H 2.939975 4.261399 5.278705 5.289913 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177821 8.955698 8.572885 7.310714 6.345539 42 H 11.860119 12.841129 12.662307 11.464756 10.363024 43 H 11.002502 12.152017 12.249441 11.209522 9.957836 44 H 7.009850 8.164835 8.485272 7.726508 6.497984 45 H 5.332690 6.430669 6.739303 6.041332 4.860181 46 H 6.416355 7.395327 7.257586 6.091048 4.863689 47 H 6.811933 7.961167 8.093212 7.110828 5.799066 48 H 7.819024 8.911514 8.890396 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515597 5.422698 6.202829 6.990164 7.062984 33 H 3.023746 3.494094 3.862139 3.852092 3.419340 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271918 8.291043 9.587808 10.018605 9.198270 37 H 8.272835 9.075234 10.448468 11.099847 10.460979 38 H 9.976809 10.542761 11.928122 12.766022 12.311005 39 H 8.078114 8.101669 9.384548 10.524621 10.513296 40 H 5.842175 6.070934 7.414458 8.425319 8.267192 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465716 5.684367 6.108044 5.412635 46 H 3.330246 3.685959 4.787269 5.492693 5.259212 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967528 4.284912 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375217 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969353 4.922940 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716044 8.491598 5.176625 5.218848 37 H 9.081402 8.303398 9.184906 5.562251 6.814869 38 H 10.966971 9.020341 10.801480 6.945591 8.936781 39 H 9.376416 7.299092 9.407892 4.962572 8.061068 40 H 7.074996 6.415077 7.504560 2.705044 5.604122 41 H 3.371173 5.063770 4.074922 3.175280 4.530896 42 H 3.392059 7.749081 4.614310 6.934010 6.070669 43 H 2.137670 7.868344 3.948383 6.553170 4.571866 44 H 2.794455 5.162732 2.689585 3.640505 2.568624 45 H 4.095214 4.609905 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152221 2.619819 3.063714 47 H 4.434543 8.526434 6.747283 3.867971 2.518159 48 H 3.081185 7.766453 5.620248 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324936 0.000000 38 H 4.727215 2.463014 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756825 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734828 9.995718 7.248851 5.381730 42 H 11.086742 12.184381 13.836700 11.499549 9.446301 43 H 9.712741 11.112627 13.068053 11.481089 9.189799 44 H 5.968994 7.012543 8.966059 8.252775 6.073904 45 H 4.769161 5.426161 7.242966 6.626407 4.572932 46 H 5.815107 6.862370 8.426550 6.310640 3.969456 47 H 5.433237 7.012676 8.901414 7.516279 5.117773 48 H 6.732367 8.112309 9.908608 8.019876 5.635964 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952279 4.506313 0.000000 45 H 4.540443 7.163627 6.065945 1.773424 0.000000 46 H 3.524186 6.456846 6.094367 4.759446 4.398747 47 H 4.917294 6.927234 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594104419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050130193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2261 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2589 2497. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000172 -0.000003115 -0.000001981 2 9 -0.000000461 -0.000001525 -0.000000881 3 9 0.000002200 0.000002865 0.000001366 4 8 0.000000642 0.000000790 0.000000338 5 7 -0.000002088 0.000000690 0.000000855 6 7 -0.000002243 0.000001444 0.000001487 7 7 -0.000002826 0.000002199 0.000002103 8 7 0.000000416 -0.000000913 -0.000000726 9 7 -0.000000011 0.000001793 0.000001082 10 6 -0.000002744 0.000002346 0.000002072 11 6 -0.000002319 0.000001284 0.000001394 12 6 -0.000001491 -0.000000466 0.000000072 13 6 0.000000201 -0.000000093 -0.000000126 14 6 0.000000747 -0.000001332 -0.000000961 15 6 0.000002381 -0.000001049 -0.000001195 16 6 0.000000366 -0.000001605 -0.000001214 17 6 -0.000000461 -0.000002658 -0.000001650 18 6 -0.000000014 -0.000001493 -0.000000954 19 6 0.000000230 0.000001067 0.000000946 20 6 0.000000002 -0.000000831 -0.000000446 21 6 -0.000000773 -0.000001212 -0.000000692 22 6 -0.000000784 -0.000000561 -0.000000205 23 6 -0.000000106 0.000000594 0.000000293 24 6 0.000000769 0.000000973 0.000000357 25 6 0.000000720 0.000000300 0.000000040 26 6 0.000000509 0.000000292 0.000000093 27 6 0.000001276 0.000001409 0.000000593 28 6 0.000001525 0.000001765 0.000000858 29 6 0.000001203 0.000001075 0.000000417 30 6 0.000000541 -0.000000056 -0.000000186 31 6 0.000000155 -0.000000412 -0.000000274 32 1 -0.000003061 0.000003067 0.000002657 33 1 -0.000002302 0.000000786 0.000001027 34 1 0.000000556 0.000000447 0.000000234 35 1 0.000000364 -0.000001948 -0.000001358 36 1 -0.000000716 -0.000003325 -0.000001991 37 1 -0.000001362 -0.000002076 -0.000001058 38 1 -0.000001312 -0.000000925 -0.000000291 39 1 0.000001360 0.000001809 0.000000904 40 1 0.000001314 0.000000646 0.000000118 41 1 0.000001505 0.000001977 0.000000946 42 1 0.000001450 0.000001389 0.000000588 43 1 0.000000213 -0.000000643 -0.000000470 44 1 -0.000001855 -0.000000988 -0.000000286 45 1 -0.000001738 -0.000000657 -0.000000019 46 1 0.000002751 -0.000000370 -0.000000862 47 1 0.000002776 -0.000001892 -0.000001853 48 1 0.000002667 -0.000000859 -0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003325 RMS 0.000001387 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 0.000000033 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= -1.05D-11 DEPred=-6.08D-12 R= 1.72D+00 Trust test= 1.72D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.21484109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.695173D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703364 2 9 0 -2.019128 10.795474 2.824704 3 9 0 2.458118 9.483336 0.049530 4 8 0 1.048858 8.394394 4.501524 5 7 0 1.084603 11.154929 5.098722 6 7 0 2.103593 10.869118 5.935402 7 7 0 2.711638 12.476450 4.463113 8 7 0 -0.528919 7.361612 6.475420 9 7 0 3.815434 4.270357 11.915541 10 6 0 3.051743 11.688498 5.515758 11 6 0 1.465370 12.105479 4.226611 12 6 0 -0.144995 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387788 8.320198 4.370312 15 6 0 -1.375309 7.097880 3.445198 16 6 0 -1.519083 7.872599 5.797874 17 6 0 -2.201533 7.295845 8.059983 18 6 0 -0.887850 7.036260 7.763463 19 6 0 3.017119 4.742020 11.213142 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089543 6.420111 10.051926 22 6 0 0.857741 5.856874 10.892159 23 6 0 2.035654 5.320760 10.350527 24 6 0 2.253380 5.355746 8.965932 25 6 0 1.296600 5.918257 8.134720 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200302 9.326772 2.029632 28 6 0 1.345779 9.805295 0.735368 29 6 0 0.387849 10.604202 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898597 10.448952 2.144232 32 1 0 4.022036 11.722466 5.992461 33 1 0 0.810981 12.491650 3.458174 34 1 0 0.855568 7.946880 5.349865 35 1 0 -2.243422 8.954067 4.123284 36 1 0 -2.739598 7.103069 8.977561 37 1 0 -0.985828 6.854471 10.483511 38 1 0 0.697938 5.836732 11.965260 39 1 0 3.166168 4.940308 8.551259 40 1 0 1.456521 5.940772 7.062114 41 1 0 1.970603 8.710544 2.476553 42 1 0 0.536258 10.961498 -0.886370 43 1 0 -1.537081 11.549958 0.426746 44 1 0 -0.973303 11.057943 4.870496 45 1 0 -0.280346 10.077080 6.175392 46 1 0 -0.495808 6.482830 3.648751 47 1 0 -2.271325 6.491202 3.599226 48 1 0 -1.345522 7.410957 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890313 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412408 3.864390 5.493187 2.824620 0.000000 6 N 5.910253 5.165142 6.057191 3.048398 1.349096 7 N 7.602411 5.281118 5.338794 4.407890 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346033 9 N 9.345298 12.619928 13.031487 8.923523 10.065971 10 C 7.191934 5.809732 5.924084 3.986394 2.080445 11 C 6.560647 3.977836 5.030824 3.744490 1.345030 12 C 4.052729 3.006708 5.793417 2.422943 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744726 3.804172 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247550 17 C 1.715163 6.299906 9.521807 4.943125 5.870288 18 C 2.541923 6.308948 8.757194 4.029344 5.287234 19 C 8.184715 11.505389 12.141613 7.890481 9.068965 20 C 3.980243 7.582666 9.428238 4.687315 5.980278 21 C 4.700863 8.666016 10.766700 6.000059 6.952074 22 C 6.075455 9.886859 11.544481 6.878645 7.853965 23 C 6.760070 10.151441 11.118275 6.680705 7.907178 24 C 6.290420 9.249846 9.827570 5.533100 7.067664 25 C 4.973106 7.935841 8.912306 4.403719 6.056810 26 C 5.254104 2.376366 3.627590 2.356926 2.961218 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620508 2.355493 4.945423 5.050489 30 C 6.924629 2.347068 3.613778 4.796094 4.634354 31 C 5.592079 1.355991 4.072803 3.683832 3.627740 32 H 7.984309 6.884014 6.540487 4.705182 3.122399 33 H 6.735177 3.359734 4.835480 4.234699 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226005 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211836 10.601492 6.004567 6.788775 37 H 4.427233 8.675053 11.297772 6.503498 7.195594 38 H 6.777360 10.748085 12.584934 7.897604 8.693795 39 H 7.115853 9.693487 9.665394 5.728356 7.407728 40 H 4.910985 7.321469 7.920182 3.569744 5.583964 41 H 6.562220 4.515097 2.593322 2.247236 3.692666 42 H 8.885880 4.508840 2.598926 5.990174 6.013271 43 H 7.365881 2.559652 4.513849 5.766150 5.371837 44 H 4.112566 2.312554 6.123377 3.364487 2.072793 45 H 3.470333 3.842729 6.736312 2.720304 2.045498 46 H 4.222267 4.647414 5.539234 2.601402 5.140878 47 H 3.518844 4.380667 6.627279 3.931908 5.938105 48 H 4.645736 3.477142 4.927391 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380608 0.000000 9 N 9.068413 11.139883 7.617360 0.000000 10 C 1.321541 1.358160 5.697722 9.826966 0.000000 11 C 2.203606 1.321642 5.615924 11.226378 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157242 10.328863 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984667 7.994710 2.304952 7.760335 7.305162 18 C 5.194357 7.310560 1.376132 6.856445 6.497376 19 C 8.138206 10.270229 6.471681 1.163244 8.984149 20 C 5.559810 7.790015 2.454844 5.389723 6.779432 21 C 6.445873 8.704061 3.724361 4.831496 7.628918 22 C 7.158505 9.412139 4.867715 3.508888 8.229652 23 C 7.090996 9.290989 5.075289 2.592341 8.059498 24 C 6.293157 8.437405 4.238790 3.509740 7.255676 25 C 5.477158 7.648066 2.858158 4.832670 6.575345 26 C 3.964579 4.233876 4.395560 11.256471 4.548121 27 C 4.295324 4.257516 5.159176 11.407780 4.599854 28 C 5.361562 4.785052 6.514160 12.717350 5.413768 29 C 6.062363 5.263815 7.187358 13.814382 6.108309 30 C 5.833135 5.240327 6.663798 13.698328 6.068676 31 C 4.854138 4.745709 5.331746 12.485015 5.339367 32 H 2.100447 2.150474 6.321510 9.521528 1.081604 33 H 3.231117 2.150031 6.100525 12.171420 3.146382 34 H 3.231083 4.974769 1.877823 8.086144 4.341706 35 H 5.084067 6.088948 3.317827 10.925481 6.120038 36 H 6.847945 8.886474 3.348828 7.721686 8.157810 37 H 6.807879 9.029014 4.065802 5.637417 8.021744 38 H 7.978720 10.218760 5.828274 3.489238 9.021067 39 H 6.566778 8.585626 4.881136 3.491242 7.400367 40 H 5.096742 7.144593 2.510970 5.648939 6.162167 41 H 4.079310 4.321759 4.904913 10.593071 4.390198 42 H 7.000118 5.970287 8.263761 14.812606 6.916895 43 H 6.638022 5.933149 7.425974 14.616238 6.853797 44 H 3.261437 3.969498 4.054149 10.892014 4.124919 45 H 2.523506 4.200100 2.743278 9.134700 3.759601 46 H 5.587950 6.846487 2.960306 9.582361 6.570374 47 H 6.615420 7.835778 3.473627 10.542385 7.682450 48 H 6.030449 6.810521 4.158381 11.272825 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505849 1.501838 2.481118 17 C 7.160551 4.732099 4.781801 3.914735 4.692342 18 C 6.613920 4.330550 4.227247 3.662227 4.346128 19 C 10.268401 8.882166 8.852262 8.889931 9.229542 20 C 7.312348 5.297711 5.226335 4.916486 5.464770 21 C 8.287065 6.321760 6.462861 6.129968 6.764718 22 C 9.156626 7.397724 7.523689 7.324265 7.872982 23 C 9.157509 7.596262 7.556288 7.515288 7.904200 24 C 8.284987 6.770661 6.533838 6.570069 6.832344 25 C 7.320075 5.580451 5.285006 5.210185 5.524692 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688571 28 C 4.182574 4.690994 3.804189 4.784424 4.698680 29 C 4.496913 5.048153 4.346782 5.135738 5.139445 30 C 4.208229 4.366491 3.844374 4.425791 4.667766 31 C 3.559314 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550276 33 H 1.080671 2.848672 3.522509 4.802873 5.820033 34 H 4.350575 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079441 5.685579 5.840666 4.953336 5.698100 37 H 8.528203 6.466913 6.754100 6.299296 7.053282 38 H 9.988635 8.252614 8.483744 8.258395 8.858911 39 H 8.540197 7.240227 6.881402 7.045742 7.166030 40 H 6.785555 5.114582 4.578962 4.582309 4.737113 41 H 3.852732 3.801176 2.722401 3.875240 3.838501 42 H 5.321139 6.093245 5.431090 6.189598 6.110984 43 H 4.874658 5.049287 4.694473 5.099544 5.381285 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403091 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217556 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877231 11.756439 8.695975 29 C 6.577051 8.976824 8.524915 12.813361 9.496712 30 C 5.864424 8.200837 7.933888 12.644178 9.045524 31 C 4.513502 6.829044 6.574370 11.408200 7.713342 32 H 6.750062 7.912170 7.014553 8.774508 7.084401 33 H 5.677942 7.566259 7.154217 11.183172 8.003300 34 H 2.417685 4.136963 3.113550 7.022923 3.710319 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747042 2.727876 4.584583 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673416 3.409659 40 H 3.766228 4.026578 2.681055 4.593855 2.152746 41 H 4.889912 7.112158 6.239022 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763862 8.638425 13.543821 9.826003 44 H 3.362190 5.082790 4.954846 9.800179 6.064188 45 H 2.556703 3.870131 3.483909 8.044567 4.413732 46 H 2.756316 4.798901 4.170232 8.520040 5.051936 47 H 2.703365 4.533286 4.421761 9.433928 5.597709 48 H 3.435156 5.727179 5.397663 10.191034 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402046 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969125 9.001197 8.951522 7.851818 6.651571 27 C 8.629576 9.523756 9.272714 8.061655 6.992807 28 C 10.015881 10.908190 10.631945 9.400234 8.358343 29 C 10.781464 11.774888 11.625483 10.447697 9.322474 30 C 10.267532 11.364181 11.378695 10.293610 9.075454 31 C 8.911663 10.034846 10.111946 9.078067 7.825090 32 H 7.842149 8.271939 7.995016 7.246020 6.760630 33 H 9.008446 9.964265 10.021278 9.128913 8.081795 34 H 5.033253 5.923273 5.770245 4.663024 3.473505 35 H 6.797714 8.063962 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289907 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177809 8.955687 8.572883 7.310723 6.345550 42 H 11.860107 12.841118 12.662305 11.464765 10.363034 43 H 11.002490 12.152006 12.249439 11.209530 9.957844 44 H 7.009831 8.164819 8.485271 7.726521 6.497999 45 H 5.332667 6.430651 6.739301 6.041348 4.860199 46 H 6.416356 7.395328 7.257582 6.091040 4.863680 47 H 6.811943 7.961175 8.093211 7.110820 5.799057 48 H 7.819024 8.911514 8.890393 7.765932 6.489638 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422688 6.202815 6.990152 7.062975 33 H 3.023754 3.494103 3.862148 3.852097 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272814 9.075214 10.448447 11.099826 10.460958 38 H 9.976793 10.542744 11.928104 12.766005 12.310988 39 H 8.078130 8.101686 9.384566 10.524637 10.513312 40 H 5.842196 6.070957 7.414480 8.425339 8.267210 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903728 4.955803 4.027121 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685966 4.787277 5.492700 5.259216 47 H 4.009713 4.749345 5.680522 6.003730 5.435137 48 H 2.665282 3.207412 3.967534 4.284918 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375212 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969356 4.922948 0.000000 35 H 2.821326 7.100269 4.720831 3.481762 0.000000 36 H 7.828064 8.716039 8.491587 5.176622 5.218849 37 H 9.081381 8.303349 9.184861 5.562232 6.814861 38 H 10.966954 9.020301 10.801446 6.945576 8.936776 39 H 9.376431 7.299153 9.407933 4.962587 8.061072 40 H 7.075014 6.415139 7.504606 2.705071 5.604127 41 H 3.371173 5.063760 4.074932 3.175280 4.530898 42 H 3.392059 7.749067 4.614315 6.934011 6.070670 43 H 2.137670 7.868336 3.948383 6.553170 4.571866 44 H 2.794453 5.162732 2.689580 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053846 46 H 4.260979 7.304634 6.152231 2.619818 3.063715 47 H 4.434543 8.526435 6.747287 3.867971 2.518158 48 H 3.081187 7.766449 5.620255 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324951 0.000000 38 H 4.727221 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734808 9.995701 7.248870 5.381755 42 H 11.086742 12.184360 13.836682 11.499566 9.446321 43 H 9.712739 11.112605 13.068036 11.481104 9.189817 44 H 5.968987 7.012508 8.966034 8.252799 6.073934 45 H 4.769152 5.426123 7.242939 6.626434 4.572967 46 H 5.815109 6.862374 8.426553 6.310628 3.969441 47 H 5.433245 7.012692 8.901426 7.516265 5.117754 48 H 6.732371 8.112311 9.908608 8.019868 5.635955 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952276 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524194 6.456854 6.094371 4.759446 4.398747 47 H 4.917299 6.927239 6.016208 4.914887 4.843465 48 H 3.562547 5.190043 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595967925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051993590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 3040 2938. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 822. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3112 1498. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000300 -0.000003070 -0.000001946 2 9 -0.000000494 -0.000001506 -0.000000879 3 9 0.000002207 0.000002851 0.000001374 4 8 0.000000661 0.000000804 0.000000427 5 7 -0.000002016 0.000000762 0.000001000 6 7 -0.000002318 0.000001404 0.000001396 7 7 -0.000002852 0.000002271 0.000002062 8 7 0.000000427 -0.000000959 -0.000000679 9 7 0.000000086 0.000001714 0.000001172 10 6 -0.000002748 0.000002292 0.000002183 11 6 -0.000002466 0.000001110 0.000001221 12 6 -0.000001372 -0.000000222 0.000000107 13 6 0.000000077 -0.000000154 -0.000000097 14 6 0.000000826 -0.000001194 -0.000001051 15 6 0.000002311 -0.000001117 -0.000001267 16 6 0.000000385 -0.000001712 -0.000001119 17 6 -0.000000312 -0.000002699 -0.000001650 18 6 -0.000000002 -0.000001493 -0.000000968 19 6 -0.000000103 0.000001297 0.000000664 20 6 -0.000000035 -0.000000773 -0.000000606 21 6 -0.000000738 -0.000001279 -0.000000610 22 6 -0.000000759 -0.000000599 -0.000000212 23 6 0.000000102 0.000000474 0.000000342 24 6 0.000000755 0.000000980 0.000000531 25 6 0.000000737 0.000000340 0.000000051 26 6 0.000000587 0.000000258 0.000000026 27 6 0.000001181 0.000001388 0.000000685 28 6 0.000001544 0.000001790 0.000000761 29 6 0.000001197 0.000001055 0.000000437 30 6 0.000000478 -0.000000049 -0.000000105 31 6 0.000000241 -0.000000431 -0.000000376 32 1 -0.000003025 0.000003059 0.000002692 33 1 -0.000002262 0.000000802 0.000001035 34 1 0.000000561 0.000000488 0.000000115 35 1 0.000000392 -0.000001968 -0.000001358 36 1 -0.000000783 -0.000003297 -0.000001995 37 1 -0.000001383 -0.000002117 -0.000001050 38 1 -0.000001337 -0.000000946 -0.000000325 39 1 0.000001345 0.000001860 0.000000896 40 1 0.000001337 0.000000660 0.000000150 41 1 0.000001511 0.000001974 0.000000954 42 1 0.000001460 0.000001388 0.000000573 43 1 0.000000218 -0.000000642 -0.000000462 44 1 -0.000001839 -0.000001034 -0.000000196 45 1 -0.000001728 -0.000000679 -0.000000075 46 1 0.000002783 -0.000000363 -0.000000847 47 1 0.000002797 -0.000001866 -0.000001837 48 1 0.000002667 -0.000000853 -0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001388 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 0.000000031 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= -3.73D-11 DEPred=-7.70D-12 R= 4.85D+00 Trust test= 4.85D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.99301500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-7.131221D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981727 6.703365 2 9 0 -2.019126 10.795482 2.824707 3 9 0 2.458107 9.483321 0.049523 4 8 0 1.048858 8.394396 4.501524 5 7 0 1.084609 11.154929 5.098721 6 7 0 2.103596 10.869121 5.935404 7 7 0 2.711650 12.476440 4.463107 8 7 0 -0.528919 7.361616 6.475423 9 7 0 3.815434 4.270359 11.915543 10 6 0 3.051750 11.688494 5.515757 11 6 0 1.465381 12.105472 4.226604 12 6 0 -0.144991 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320203 4.370315 15 6 0 -1.375313 7.097885 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295843 8.059983 18 6 0 -0.887850 7.036260 7.763465 19 6 0 3.017120 4.742022 11.213144 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089558 6.420082 10.051925 22 6 0 0.857726 5.856845 10.892158 23 6 0 2.035655 5.320762 10.350528 24 6 0 2.253395 5.355777 8.965937 25 6 0 1.296614 5.918287 8.134725 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200297 9.326767 2.029629 28 6 0 1.345772 9.805286 0.735363 29 6 0 0.387843 10.604195 0.126931 30 6 0 -0.755479 10.928777 0.851345 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022041 11.722462 5.992463 33 1 0 0.810996 12.491641 3.458162 34 1 0 0.855568 7.946883 5.349865 35 1 0 -2.243422 8.954074 4.123288 36 1 0 -2.739601 7.103067 8.977560 37 1 0 -0.985856 6.854416 10.483509 38 1 0 0.697911 5.836680 11.965257 39 1 0 3.166194 4.940363 8.551266 40 1 0 1.456547 5.940824 7.062121 41 1 0 1.970597 8.710537 2.476549 42 1 0 0.536251 10.961488 -0.886375 43 1 0 -1.537083 11.549959 0.426746 44 1 0 -0.973298 11.057949 4.870498 45 1 0 -0.280341 10.077085 6.175392 46 1 0 -0.495812 6.482835 3.648752 47 1 0 -2.271329 6.491208 3.599231 48 1 0 -1.345530 7.410962 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412414 3.864390 5.493193 2.824618 0.000000 6 N 5.910257 5.165143 6.057204 3.048400 1.349096 7 N 7.602417 5.281119 5.338798 4.407883 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619929 13.031491 8.923526 10.065971 10 C 7.191938 5.809733 5.924096 3.986392 2.080445 11 C 6.560654 3.977835 5.030823 3.744483 1.345030 12 C 4.052735 3.006708 5.793420 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744722 3.804173 5.649429 2.945058 5.024436 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299910 9.521807 4.943128 5.870295 18 C 2.541923 6.308951 8.757194 4.029347 5.287239 19 C 8.184716 11.505391 12.141616 7.890484 9.068966 20 C 3.980243 7.582668 9.428238 4.687317 5.980281 21 C 4.700862 8.666027 10.766711 6.000072 6.952099 22 C 6.075454 9.886869 11.544492 6.878656 7.853986 23 C 6.760071 10.151443 11.118277 6.680708 7.907179 24 C 6.290421 9.249840 9.827562 5.533092 7.067644 25 C 4.973108 7.935833 8.912296 4.403709 6.056788 26 C 5.254105 2.376366 3.627589 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574197 28 C 7.602110 4.082693 1.345856 4.032708 4.574782 29 C 7.847050 3.620508 2.355493 4.945423 5.050493 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984313 6.884016 6.540503 4.705182 3.122399 33 H 6.735186 3.359733 4.835472 4.234689 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226003 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211838 10.601492 6.004570 6.788782 37 H 4.427232 8.675073 11.297791 6.503518 7.195636 38 H 6.777358 10.748100 12.584951 7.897619 8.693827 39 H 7.115856 9.693475 9.665376 5.728340 7.407692 40 H 4.910989 7.321454 7.920161 3.569718 5.583921 41 H 6.562219 4.515097 2.593322 2.247236 3.692670 42 H 8.885880 4.508840 2.598926 5.990174 6.013276 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112572 2.312554 6.123381 3.364487 2.072794 45 H 3.470340 3.842728 6.736314 2.720303 2.045497 46 H 4.222265 4.647414 5.539224 2.601402 5.140876 47 H 3.518838 4.380670 6.627272 3.931908 5.938105 48 H 4.645732 3.477142 4.927385 3.335228 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380606 0.000000 9 N 9.068412 11.139879 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826963 0.000000 11 C 2.203607 1.321642 5.615922 11.226376 2.086229 12 C 2.429331 3.594722 3.342535 9.958030 3.465684 13 C 3.269804 4.340612 2.936964 9.934408 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831417 3.157243 10.328865 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984672 7.994716 2.304952 7.760336 7.305167 18 C 5.194360 7.310562 1.376132 6.856446 6.497378 19 C 8.138205 10.270225 6.471682 1.163244 8.984146 20 C 5.559812 7.790015 2.454844 5.389724 6.779432 21 C 6.445899 8.704087 3.724364 4.831495 7.628944 22 C 7.158527 9.412161 4.867717 3.508887 8.229675 23 C 7.090996 9.290987 5.075290 2.592341 8.059496 24 C 6.293133 8.437376 4.238788 3.509740 7.255647 25 C 5.477132 7.648037 2.858156 4.832671 6.575316 26 C 3.964584 4.233875 4.395561 11.256473 4.548125 27 C 4.295333 4.257516 5.159175 11.407782 4.599861 28 C 5.361573 4.785056 6.514159 12.717353 5.413779 29 C 6.062372 5.263820 7.187358 13.814385 6.108318 30 C 5.833141 5.240331 6.663799 13.698330 6.068682 31 C 4.854142 4.745710 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321508 9.521523 1.081604 33 H 3.231117 2.150031 6.100523 12.171418 3.146382 34 H 3.231084 4.974763 1.877824 8.086147 4.341703 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847951 8.886482 3.348829 7.721688 8.157816 37 H 6.807923 9.029061 4.065808 5.637416 8.021790 38 H 7.978755 10.218797 5.828278 3.489238 9.021105 39 H 6.566736 8.585576 4.881133 3.491243 7.400317 40 H 5.096692 7.144539 2.510965 5.648938 6.162112 41 H 4.079320 4.321759 4.904912 10.593074 4.390206 42 H 7.000127 5.970293 8.263761 14.812609 6.916905 43 H 6.638027 5.933153 7.425975 14.616240 6.853803 44 H 3.261435 3.969500 4.054150 10.892015 4.124919 45 H 2.523504 4.200100 2.743279 9.134701 3.759599 46 H 5.587952 6.846480 2.960308 9.582366 6.570372 47 H 6.615421 7.835775 3.473626 10.542386 7.682449 48 H 6.030454 6.810519 4.158382 11.272829 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160558 4.732106 4.781804 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268399 8.882168 8.852264 8.889933 9.229544 20 C 7.312350 5.297715 5.226337 4.916487 5.464770 21 C 8.287090 6.321780 6.462873 6.129972 6.764716 22 C 9.156648 7.397741 7.523700 7.324269 7.872980 23 C 9.157508 7.596264 7.556290 7.515289 7.904202 24 C 8.284964 6.770648 6.533830 6.570067 6.832349 25 C 7.320051 5.580436 5.284997 5.210183 5.524698 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558089 2.529177 3.631827 3.688567 28 C 4.182573 4.690997 3.804189 4.784422 4.698675 29 C 4.496914 5.048155 4.346782 5.135736 5.139440 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820027 34 H 4.350568 2.660071 1.921381 2.476193 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079450 5.685585 5.840669 4.953335 5.698097 37 H 8.528247 6.466947 6.754121 6.299303 7.053278 38 H 9.988669 8.252640 8.483759 8.258400 8.858908 39 H 8.540156 7.240202 6.881387 7.045739 7.166038 40 H 6.785508 5.114550 4.578941 4.582304 4.737123 41 H 3.852728 3.801178 2.722401 3.875237 3.838496 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874659 5.049288 4.694473 5.099544 5.381283 44 H 2.731128 1.090579 2.193337 2.813758 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760358 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574372 11.408202 7.713344 32 H 6.750061 7.912174 7.014554 8.774503 7.084400 33 H 5.677943 7.566268 7.154221 11.183171 8.003303 34 H 2.417685 4.136965 3.113552 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824539 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882360 4.631274 2.673416 3.409659 40 H 3.766226 4.026583 2.681057 4.593855 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763864 8.638427 13.543823 9.826005 44 H 3.362193 5.082797 4.954850 9.800180 6.064191 45 H 2.556704 3.870139 3.483914 8.044568 4.413736 46 H 2.756317 4.798900 4.170232 8.520044 5.051937 47 H 2.703363 4.533279 4.421757 9.433928 5.597706 48 H 3.435156 5.727177 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969137 9.001207 8.951524 7.851810 6.651562 27 C 8.629587 9.523767 9.272716 8.061647 6.992797 28 C 10.015892 10.908201 10.631947 9.400226 8.358333 29 C 10.781475 11.774899 11.625485 10.447689 9.322465 30 C 10.267543 11.364192 11.378697 10.293603 9.075446 31 C 8.911675 10.034857 10.111948 9.078060 7.825082 32 H 7.842175 8.271963 7.995013 7.245987 6.760597 33 H 9.008470 9.964286 10.021278 9.128891 8.081772 34 H 5.033265 5.923283 5.770248 4.663017 3.473495 35 H 6.797718 8.063966 8.383912 7.524650 6.151380 36 H 2.939976 4.261399 5.278705 5.289912 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177820 8.955698 8.572885 7.310715 6.345539 42 H 11.860119 12.841129 12.662307 11.464757 10.363025 43 H 11.002501 12.152017 12.249441 11.209523 9.957837 44 H 7.009850 8.164835 8.485273 7.726509 6.497985 45 H 5.332689 6.430669 6.739303 6.041333 4.860182 46 H 6.416354 7.395327 7.257586 6.091047 4.863688 47 H 6.811933 7.961167 8.093211 7.110827 5.799065 48 H 7.819024 8.911514 8.890396 7.765937 6.489643 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515597 5.422698 6.202828 6.990163 7.062983 33 H 3.023746 3.494094 3.862139 3.852092 3.419340 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271917 8.291043 9.587808 10.018604 9.198270 37 H 8.272835 9.075234 10.448467 11.099846 10.460978 38 H 9.976809 10.542761 11.928121 12.766021 12.311005 39 H 8.078115 8.101670 9.384549 10.524622 10.513297 40 H 5.842176 6.070935 7.414459 8.425320 8.267193 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027124 45 H 3.453105 4.465716 5.684367 6.108044 5.412635 46 H 3.330246 3.685959 4.787269 5.492693 5.259212 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967528 4.284913 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375216 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969354 4.922941 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716044 8.491597 5.176625 5.218848 37 H 9.081401 8.303396 9.184904 5.562250 6.814869 38 H 10.966970 9.020340 10.801479 6.945591 8.936781 39 H 9.376417 7.299097 9.407894 4.962573 8.061068 40 H 7.074997 6.415081 7.504562 2.705046 5.604122 41 H 3.371173 5.063770 4.074922 3.175280 4.530896 42 H 3.392059 7.749080 4.614310 6.934010 6.070669 43 H 2.137670 7.868343 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689585 3.640505 2.568623 45 H 4.095214 4.609905 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152221 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620248 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324937 0.000000 38 H 4.727215 2.463014 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756824 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734827 9.995717 7.248852 5.381731 42 H 11.086742 12.184380 13.836699 11.499550 9.446302 43 H 9.712740 11.112626 13.068052 11.481089 9.189800 44 H 5.968993 7.012541 8.966058 8.252776 6.073906 45 H 4.769160 5.426160 7.242965 6.626409 4.572934 46 H 5.815108 6.862370 8.426550 6.310639 3.969455 47 H 5.433237 7.012677 8.901414 7.516278 5.117772 48 H 6.732368 8.112309 9.908607 8.019875 5.635963 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506313 0.000000 45 H 4.540442 7.163627 6.065946 1.773424 0.000000 46 H 3.524186 6.456847 6.094367 4.759446 4.398747 47 H 4.917294 6.927235 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594065131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050090891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2403 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 4.17D-15 for 2792 2673. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000120 -0.000003129 -0.000001984 2 9 -0.000000461 -0.000001526 -0.000000880 3 9 0.000002188 0.000002867 0.000001374 4 8 0.000000652 0.000000792 0.000000325 5 7 -0.000002169 0.000000703 0.000000801 6 7 -0.000002165 0.000001415 0.000001566 7 7 -0.000002885 0.000002141 0.000002133 8 7 0.000000461 -0.000000905 -0.000000784 9 7 0.000000036 0.000001766 0.000001124 10 6 -0.000002743 0.000002396 0.000002014 11 6 -0.000002210 0.000001354 0.000001382 12 6 -0.000001526 -0.000000510 0.000000063 13 6 0.000000204 -0.000000096 -0.000000115 14 6 0.000000746 -0.000001344 -0.000000931 15 6 0.000002382 -0.000001050 -0.000001192 16 6 0.000000293 -0.000001579 -0.000001235 17 6 -0.000000493 -0.000002643 -0.000001675 18 6 -0.000000062 -0.000001503 -0.000000883 19 6 -0.000000008 0.000001206 0.000000734 20 6 0.000000012 -0.000000828 -0.000000451 21 6 -0.000000759 -0.000001227 -0.000000619 22 6 -0.000000639 -0.000000627 -0.000000257 23 6 -0.000000031 0.000000550 0.000000372 24 6 0.000000762 0.000000958 0.000000518 25 6 0.000000790 0.000000265 0.000000040 26 6 0.000000510 0.000000293 0.000000101 27 6 0.000001296 0.000001407 0.000000573 28 6 0.000001526 0.000001768 0.000000852 29 6 0.000001206 0.000001069 0.000000426 30 6 0.000000556 -0.000000056 -0.000000204 31 6 0.000000132 -0.000000396 -0.000000271 32 1 -0.000003075 0.000003060 0.000002658 33 1 -0.000002311 0.000000775 0.000001033 34 1 0.000000552 0.000000445 0.000000247 35 1 0.000000369 -0.000001947 -0.000001359 36 1 -0.000000710 -0.000003327 -0.000001987 37 1 -0.000001378 -0.000002068 -0.000001067 38 1 -0.000001329 -0.000000915 -0.000000327 39 1 0.000001328 0.000001829 0.000000893 40 1 0.000001305 0.000000654 0.000000096 41 1 0.000001503 0.000001976 0.000000950 42 1 0.000001448 0.000001388 0.000000592 43 1 0.000000213 -0.000000644 -0.000000468 44 1 -0.000001856 -0.000000980 -0.000000292 45 1 -0.000001734 -0.000000658 -0.000000006 46 1 0.000002750 -0.000000370 -0.000000864 47 1 0.000002778 -0.000001891 -0.000001854 48 1 0.000002667 -0.000000857 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003327 RMS 0.000001387 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 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= -1.68D-11 DEPred=-7.13D-12 R= 2.36D+00 Trust test= 2.36D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.18106352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08941 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.157079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981727 6.703364 2 9 0 -2.019128 10.795474 2.824704 3 9 0 2.458118 9.483336 0.049531 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084603 11.154929 5.098722 6 7 0 2.103594 10.869120 5.935401 7 7 0 2.711637 12.476451 4.463112 8 7 0 -0.528919 7.361612 6.475420 9 7 0 3.815433 4.270355 11.915540 10 6 0 3.051742 11.688500 5.515756 11 6 0 1.465368 12.105479 4.226610 12 6 0 -0.144995 10.402893 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387787 8.320198 4.370312 15 6 0 -1.375308 7.097880 3.445199 16 6 0 -1.519083 7.872599 5.797875 17 6 0 -2.201533 7.295846 8.059983 18 6 0 -0.887850 7.036260 7.763463 19 6 0 3.017119 4.742019 11.213141 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089543 6.420111 10.051926 22 6 0 0.857741 5.856873 10.892159 23 6 0 2.035654 5.320759 10.350526 24 6 0 2.253380 5.355745 8.965932 25 6 0 1.296600 5.918257 8.134720 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200302 9.326772 2.029632 28 6 0 1.345780 9.805295 0.735369 29 6 0 0.387849 10.604202 0.126935 30 6 0 -0.755475 10.928777 0.851346 31 6 0 -0.898596 10.448952 2.144232 32 1 0 4.022035 11.722469 5.992459 33 1 0 0.810979 12.491651 3.458173 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243422 8.954067 4.123284 36 1 0 -2.739598 7.103071 8.977561 37 1 0 -0.985828 6.854470 10.483511 38 1 0 0.697938 5.836731 11.965260 39 1 0 3.166167 4.940307 8.551259 40 1 0 1.456521 5.940772 7.062114 41 1 0 1.970604 8.710544 2.476553 42 1 0 0.536259 10.961498 -0.886370 43 1 0 -1.537080 11.549958 0.426746 44 1 0 -0.973303 11.057943 4.870497 45 1 0 -0.280345 10.077081 6.175392 46 1 0 -0.495808 6.482830 3.648752 47 1 0 -2.271325 6.491202 3.599226 48 1 0 -1.345522 7.410957 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241398 4.795003 0.000000 5 N 5.412408 3.864390 5.493187 2.824620 0.000000 6 N 5.910253 5.165142 6.057190 3.048399 1.349096 7 N 7.602410 5.281117 5.338793 4.407890 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346034 9 N 9.345298 12.619928 13.031487 8.923523 10.065973 10 C 7.191934 5.809731 5.924083 3.986395 2.080445 11 C 6.560646 3.977834 5.030823 3.744491 1.345030 12 C 4.052728 3.006708 5.793417 2.422943 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744726 3.804172 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299906 9.521807 4.943125 5.870289 18 C 2.541923 6.308948 8.757194 4.029344 5.287235 19 C 8.184715 11.505389 12.141613 7.890481 9.068967 20 C 3.980243 7.582666 9.428237 4.687315 5.980280 21 C 4.700863 8.666016 10.766700 6.000059 6.952076 22 C 6.075455 9.886859 11.544481 6.878645 7.853967 23 C 6.760070 10.151441 11.118275 6.680705 7.907180 24 C 6.290420 9.249846 9.827570 5.533100 7.067665 25 C 4.973106 7.935841 8.912306 4.403719 6.056812 26 C 5.254104 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574776 29 C 7.847050 3.620509 2.355493 4.945423 5.050488 30 C 6.924629 2.347068 3.613778 4.796094 4.634354 31 C 5.592078 1.355991 4.072803 3.683832 3.627739 32 H 7.984310 6.884013 6.540485 4.705183 3.122399 33 H 6.735176 3.359732 4.835480 4.234700 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226005 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211835 10.601492 6.004567 6.788775 37 H 4.427233 8.675053 11.297772 6.503498 7.195595 38 H 6.777360 10.748086 12.584934 7.897604 8.693796 39 H 7.115853 9.693487 9.665393 5.728356 7.407729 40 H 4.910985 7.321469 7.920182 3.569743 5.583965 41 H 6.562220 4.515097 2.593322 2.247236 3.692666 42 H 8.885880 4.508840 2.598926 5.990174 6.013270 43 H 7.365881 2.559652 4.513849 5.766150 5.371837 44 H 4.112565 2.312554 6.123378 3.364487 2.072793 45 H 3.470333 3.842729 6.736312 2.720304 2.045498 46 H 4.222267 4.647414 5.539234 2.601402 5.140878 47 H 3.518845 4.380668 6.627279 3.931908 5.938105 48 H 4.645736 3.477142 4.927391 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418638 6.380609 0.000000 9 N 9.068415 11.139886 7.617360 0.000000 10 C 1.321541 1.358160 5.697724 9.826969 0.000000 11 C 2.203607 1.321642 5.615925 11.226380 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020239 5.689194 15 C 5.703167 6.831420 3.157241 10.328861 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984668 7.994711 2.304952 7.760335 7.305163 18 C 5.194359 7.310561 1.376132 6.856445 6.497377 19 C 8.138208 10.270232 6.471681 1.163244 8.984152 20 C 5.559812 7.790017 2.454844 5.389723 6.779434 21 C 6.445875 8.704063 3.724361 4.831495 7.628921 22 C 7.158507 9.412141 4.867715 3.508887 8.229655 23 C 7.090998 9.290992 5.075289 2.592341 8.059501 24 C 6.293159 8.437408 4.238790 3.509739 7.255679 25 C 5.477160 7.648068 2.858158 4.832670 6.575348 26 C 3.964578 4.233875 4.395560 11.256470 4.548120 27 C 4.295323 4.257515 5.159176 11.407779 4.599853 28 C 5.361562 4.785051 6.514160 12.717350 5.413767 29 C 6.062362 5.263814 7.187358 13.814382 6.108308 30 C 5.833134 5.240326 6.663798 13.698328 6.068674 31 C 4.854137 4.745707 5.331747 12.485015 5.339366 32 H 2.100447 2.150474 6.321512 9.521532 1.081604 33 H 3.231117 2.150031 6.100525 12.171421 3.146382 34 H 3.231084 4.974770 1.877823 8.086144 4.341707 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847946 8.886475 3.348828 7.721686 8.157811 37 H 6.807881 9.029016 4.065803 5.637417 8.021746 38 H 7.978722 10.218762 5.828274 3.489238 9.021070 39 H 6.566780 8.585629 4.881136 3.491242 7.400370 40 H 5.096744 7.144595 2.510970 5.648938 6.162169 41 H 4.079309 4.321759 4.904913 10.593071 4.390198 42 H 7.000117 5.970286 8.263761 14.812605 6.916893 43 H 6.638021 5.933147 7.425974 14.616238 6.853795 44 H 3.261437 3.969498 4.054149 10.892015 4.124919 45 H 2.523507 4.200100 2.743279 9.134701 3.759601 46 H 5.587950 6.846487 2.960305 9.582360 6.570374 47 H 6.615420 7.835778 3.473627 10.542384 7.682450 48 H 6.030450 6.810520 4.158380 11.272824 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505848 1.501838 2.481118 17 C 7.160551 4.732099 4.781801 3.914736 4.692342 18 C 6.613921 4.330550 4.227247 3.662228 4.346127 19 C 10.268403 8.882167 8.852261 8.889931 9.229541 20 C 7.312350 5.297712 5.226335 4.916486 5.464769 21 C 8.287066 6.321760 6.462861 6.129968 6.764718 22 C 9.156628 7.397725 7.523689 7.324265 7.872981 23 C 9.157511 7.596262 7.556288 7.515287 7.904200 24 C 8.284989 6.770661 6.533838 6.570069 6.832343 25 C 7.320077 5.580452 5.285006 5.210185 5.524691 26 C 3.187389 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688571 28 C 4.182573 4.690994 3.804189 4.784424 4.698680 29 C 4.496912 5.048153 4.346782 5.135738 5.139445 30 C 4.208228 4.366491 3.844374 4.425791 4.667766 31 C 3.559313 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522509 4.802873 5.820033 34 H 4.350575 2.660071 1.921381 2.476194 3.053746 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079441 5.685578 5.840666 4.953336 5.698100 37 H 8.528205 6.466913 6.754100 6.299296 7.053282 38 H 9.988637 8.252615 8.483744 8.258395 8.858911 39 H 8.540199 7.240227 6.881402 7.045742 7.166029 40 H 6.785556 5.114582 4.578961 4.582309 4.737112 41 H 3.852733 3.801176 2.722401 3.875240 3.838500 42 H 5.321138 6.093245 5.431090 6.189598 6.110984 43 H 4.874656 5.049287 4.694473 5.099544 5.381285 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403091 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717579 1.402858 26 C 3.850555 6.217556 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423896 7.311292 28 C 6.129577 8.516498 7.877231 11.756439 8.695975 29 C 6.577051 8.976824 8.524915 12.813361 9.496712 30 C 5.864424 8.200837 7.933888 12.644178 9.045524 31 C 4.513502 6.829043 6.574370 11.408200 7.713342 32 H 6.750063 7.912171 7.014555 8.774512 7.084404 33 H 5.677942 7.566259 7.154218 11.183174 8.003301 34 H 2.417685 4.136963 3.113550 7.022923 3.710319 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747042 2.727876 4.584582 2.163027 38 H 6.862695 5.078104 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631273 2.673415 3.409659 40 H 3.766228 4.026578 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239022 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763862 8.638425 13.543821 9.826003 44 H 3.362190 5.082789 4.954845 9.800179 6.064188 45 H 2.556703 3.870131 3.483909 8.044567 4.413732 46 H 2.756316 4.798902 4.170231 8.520038 5.051935 47 H 2.703365 4.533286 4.421760 9.433927 5.597708 48 H 3.435156 5.727180 5.397663 10.191033 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969125 9.001197 8.951522 7.851818 6.651571 27 C 8.629576 9.523756 9.272714 8.061655 6.992807 28 C 10.015881 10.908190 10.631945 9.400234 8.358342 29 C 10.781464 11.774888 11.625482 10.447697 9.322474 30 C 10.267532 11.364181 11.378695 10.293610 9.075454 31 C 8.911664 10.034846 10.111946 9.078067 7.825090 32 H 7.842152 8.271943 7.995020 7.246023 6.760633 33 H 9.008447 9.964267 10.021280 9.128914 8.081796 34 H 5.033253 5.923273 5.770245 4.663024 3.473505 35 H 6.797714 8.063963 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177809 8.955687 8.572883 7.310723 6.345550 42 H 11.860107 12.841118 12.662305 11.464764 10.363034 43 H 11.002490 12.152007 12.249439 11.209530 9.957844 44 H 7.009831 8.164819 8.485271 7.726522 6.497999 45 H 5.332668 6.430652 6.739302 6.041348 4.860199 46 H 6.416356 7.395327 7.257581 6.091039 4.863679 47 H 6.811943 7.961175 8.093211 7.110819 5.799057 48 H 7.819024 8.911513 8.890392 7.765931 6.489637 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422687 6.202814 6.990150 7.062974 33 H 3.023753 3.494103 3.862148 3.852097 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271915 8.291042 9.587808 10.018604 9.198269 37 H 8.272814 9.075214 10.448447 11.099826 10.460958 38 H 9.976793 10.542744 11.928104 12.766005 12.310989 39 H 8.078130 8.101686 9.384565 10.524637 10.513312 40 H 5.842196 6.070957 7.414480 8.425339 8.267210 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685966 4.787277 5.492700 5.259217 47 H 4.009713 4.749345 5.680522 6.003730 5.435137 48 H 2.665282 3.207412 3.967534 4.284918 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969357 4.922949 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828064 8.716040 8.491586 5.176622 5.218849 37 H 9.081381 8.303352 9.184862 5.562232 6.814862 38 H 10.966955 9.020304 10.801447 6.945576 8.936776 39 H 9.376431 7.299156 9.407934 4.962587 8.061072 40 H 7.075014 6.415142 7.504607 2.705071 5.604127 41 H 3.371173 5.063759 4.074933 3.175280 4.530898 42 H 3.392059 7.749065 4.614314 6.934011 6.070670 43 H 2.137670 7.868335 3.948382 6.553170 4.571866 44 H 2.794453 5.162732 2.689580 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551382 3.053846 46 H 4.260979 7.304634 6.152230 2.619818 3.063715 47 H 4.434543 8.526435 6.747286 3.867971 2.518158 48 H 3.081187 7.766449 5.620255 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324951 0.000000 38 H 4.727221 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734808 9.995701 7.248869 5.381755 42 H 11.086741 12.184360 13.836682 11.499565 9.446320 43 H 9.712739 11.112606 13.068037 11.481103 9.189816 44 H 5.968986 7.012508 8.966034 8.252799 6.073934 45 H 4.769152 5.426123 7.242940 6.626434 4.572967 46 H 5.815109 6.862373 8.426552 6.310627 3.969440 47 H 5.433245 7.012692 8.901426 7.516264 5.117753 48 H 6.732371 8.112311 9.908608 8.019867 5.635954 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524194 6.456854 6.094371 4.759445 4.398747 47 H 4.917299 6.927239 6.016208 4.914887 4.843466 48 H 3.562546 5.190043 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595950484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051976136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 852. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2432 95. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000325 -0.000003067 -0.000001940 2 9 -0.000000491 -0.000001507 -0.000000882 3 9 0.000002215 0.000002849 0.000001368 4 8 0.000000651 0.000000803 0.000000429 5 7 -0.000001998 0.000000735 0.000001032 6 7 -0.000002357 0.000001429 0.000001343 7 7 -0.000002799 0.000002299 0.000002057 8 7 0.000000430 -0.000000965 -0.000000659 9 7 0.000000069 0.000001725 0.000001156 10 6 -0.000002754 0.000002270 0.000002207 11 6 -0.000002516 0.000001074 0.000001243 12 6 -0.000001351 -0.000000205 0.000000112 13 6 0.000000088 -0.000000139 -0.000000104 14 6 0.000000828 -0.000001192 -0.000001066 15 6 0.000002314 -0.000001116 -0.000001267 16 6 0.000000412 -0.000001733 -0.000001080 17 6 -0.000000319 -0.000002698 -0.000001651 18 6 0.000000014 -0.000001482 -0.000001021 19 6 -0.000000025 0.000001251 0.000000733 20 6 -0.000000034 -0.000000775 -0.000000602 21 6 -0.000000769 -0.000001264 -0.000000621 22 6 -0.000000804 -0.000000577 -0.000000198 23 6 0.000000112 0.000000468 0.000000345 24 6 0.000000752 0.000000988 0.000000475 25 6 0.000000728 0.000000348 0.000000023 26 6 0.000000573 0.000000264 0.000000018 27 6 0.000001164 0.000001390 0.000000702 28 6 0.000001552 0.000001784 0.000000764 29 6 0.000001183 0.000001063 0.000000435 30 6 0.000000472 -0.000000052 -0.000000091 31 6 0.000000265 -0.000000444 -0.000000377 32 1 -0.000003015 0.000003063 0.000002693 33 1 -0.000002270 0.000000811 0.000001020 34 1 0.000000560 0.000000490 0.000000113 35 1 0.000000390 -0.000001967 -0.000001359 36 1 -0.000000782 -0.000003297 -0.000001992 37 1 -0.000001377 -0.000002120 -0.000001055 38 1 -0.000001340 -0.000000946 -0.000000307 39 1 0.000001355 0.000001856 0.000000892 40 1 0.000001332 0.000000661 0.000000165 41 1 0.000001511 0.000001975 0.000000953 42 1 0.000001462 0.000001389 0.000000568 43 1 0.000000219 -0.000000642 -0.000000464 44 1 -0.000001836 -0.000001038 -0.000000195 45 1 -0.000001727 -0.000000675 -0.000000087 46 1 0.000002780 -0.000000362 -0.000000847 47 1 0.000002794 -0.000001869 -0.000001837 48 1 0.000002667 -0.000000854 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001388 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 0.000000033 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= 8.19D-11 DEPred=-7.16D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.12083774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -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 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.422991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981727 6.703365 2 9 0 -2.019126 10.795482 2.824707 3 9 0 2.458107 9.483321 0.049523 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084609 11.154929 5.098721 6 7 0 2.103596 10.869121 5.935405 7 7 0 2.711651 12.476440 4.463107 8 7 0 -0.528919 7.361616 6.475423 9 7 0 3.815434 4.270359 11.915543 10 6 0 3.051750 11.688494 5.515758 11 6 0 1.465382 12.105471 4.226604 12 6 0 -0.144991 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320203 4.370315 15 6 0 -1.375313 7.097885 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295844 8.059984 18 6 0 -0.887850 7.036261 7.763465 19 6 0 3.017120 4.742023 11.213143 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089558 6.420081 10.051925 22 6 0 0.857726 5.856844 10.892158 23 6 0 2.035655 5.320762 10.350528 24 6 0 2.253396 5.355777 8.965937 25 6 0 1.296615 5.918288 8.134725 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200297 9.326767 2.029629 28 6 0 1.345772 9.805286 0.735363 29 6 0 0.387843 10.604195 0.126931 30 6 0 -0.755479 10.928777 0.851345 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022041 11.722462 5.992464 33 1 0 0.810996 12.491640 3.458162 34 1 0 0.855568 7.946883 5.349865 35 1 0 -2.243422 8.954074 4.123288 36 1 0 -2.739601 7.103068 8.977560 37 1 0 -0.985856 6.854415 10.483509 38 1 0 0.697910 5.836679 11.965257 39 1 0 3.166195 4.940364 8.551266 40 1 0 1.456548 5.940825 7.062121 41 1 0 1.970597 8.710537 2.476549 42 1 0 0.536250 10.961488 -0.886376 43 1 0 -1.537083 11.549959 0.426746 44 1 0 -0.973298 11.057949 4.870498 45 1 0 -0.280341 10.077085 6.175392 46 1 0 -0.495812 6.482835 3.648752 47 1 0 -2.271329 6.491208 3.599232 48 1 0 -1.345530 7.410962 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412414 3.864390 5.493193 2.824617 0.000000 6 N 5.910256 5.165143 6.057205 3.048400 1.349096 7 N 7.602417 5.281119 5.338798 4.407883 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619929 13.031490 8.923525 10.065971 10 C 7.191938 5.809733 5.924097 3.986392 2.080445 11 C 6.560654 3.977836 5.030823 3.744482 1.345030 12 C 4.052735 3.006708 5.793420 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744722 3.804173 5.649429 2.945058 5.024436 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299910 9.521807 4.943128 5.870295 18 C 2.541923 6.308951 8.757193 4.029347 5.287238 19 C 8.184716 11.505390 12.141616 7.890483 9.068966 20 C 3.980243 7.582668 9.428238 4.687317 5.980281 21 C 4.700862 8.666028 10.766712 6.000072 6.952099 22 C 6.075454 9.886869 11.544492 6.878656 7.853986 23 C 6.760071 10.151443 11.118277 6.680708 7.907179 24 C 6.290421 9.249840 9.827561 5.533091 7.067643 25 C 4.973109 7.935833 8.912296 4.403708 6.056788 26 C 5.254105 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574782 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984312 6.884016 6.540504 4.705182 3.122399 33 H 6.735186 3.359733 4.835471 4.234689 2.133798 34 H 4.082473 4.770199 5.746511 0.978423 3.226003 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211838 10.601492 6.004570 6.788782 37 H 4.427232 8.675073 11.297791 6.503518 7.195637 38 H 6.777358 10.748101 12.584952 7.897620 8.693828 39 H 7.115856 9.693474 9.665376 5.728339 7.407692 40 H 4.910989 7.321453 7.920160 3.569718 5.583920 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013277 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112572 2.312554 6.123381 3.364487 2.072794 45 H 3.470340 3.842728 6.736314 2.720303 2.045497 46 H 4.222265 4.647414 5.539224 2.601402 5.140876 47 H 3.518838 4.380670 6.627272 3.931908 5.938105 48 H 4.645732 3.477143 4.927385 3.335228 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380605 0.000000 9 N 9.068412 11.139879 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203607 1.321642 5.615922 11.226376 2.086229 12 C 2.429331 3.594722 3.342535 9.958030 3.465685 13 C 3.269804 4.340612 2.936964 9.934408 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831417 3.157243 10.328865 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984671 7.994716 2.304952 7.760336 7.305166 18 C 5.194360 7.310562 1.376132 6.856446 6.497377 19 C 8.138205 10.270225 6.471682 1.163244 8.984145 20 C 5.559811 7.790015 2.454844 5.389724 6.779432 21 C 6.445899 8.704087 3.724365 4.831495 7.628945 22 C 7.158527 9.412161 4.867717 3.508887 8.229675 23 C 7.090995 9.290986 5.075290 2.592341 8.059495 24 C 6.293133 8.437375 4.238788 3.509740 7.255646 25 C 5.477132 7.648036 2.858156 4.832670 6.575315 26 C 3.964584 4.233875 4.395561 11.256473 4.548125 27 C 4.295334 4.257516 5.159175 11.407782 4.599862 28 C 5.361574 4.785056 6.514159 12.717353 5.413779 29 C 6.062373 5.263820 7.187358 13.814385 6.108319 30 C 5.833141 5.240331 6.663799 13.698330 6.068682 31 C 4.854142 4.745710 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321508 9.521522 1.081604 33 H 3.231117 2.150031 6.100523 12.171418 3.146382 34 H 3.231084 4.974762 1.877824 8.086147 4.341703 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847950 8.886482 3.348829 7.721688 8.157815 37 H 6.807924 9.029062 4.065808 5.637416 8.021791 38 H 7.978755 10.218798 5.828278 3.489238 9.021105 39 H 6.566735 8.585575 4.881133 3.491243 7.400316 40 H 5.096691 7.144537 2.510964 5.648938 6.162110 41 H 4.079321 4.321759 4.904912 10.593074 4.390206 42 H 7.000128 5.970294 8.263760 14.812608 6.916906 43 H 6.638027 5.933154 7.425975 14.616240 6.853803 44 H 3.261435 3.969500 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743279 9.134701 3.759599 46 H 5.587952 6.846480 2.960308 9.582365 6.570372 47 H 6.615421 7.835775 3.473626 10.542385 7.682449 48 H 6.030454 6.810519 4.158382 11.272829 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501838 2.481118 17 C 7.160558 4.732106 4.781804 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268399 8.882168 8.852263 8.889932 9.229544 20 C 7.312350 5.297715 5.226337 4.916486 5.464770 21 C 8.287090 6.321781 6.462873 6.129972 6.764716 22 C 9.156648 7.397742 7.523700 7.324269 7.872980 23 C 9.157508 7.596264 7.556290 7.515289 7.904202 24 C 8.284963 6.770648 6.533830 6.570067 6.832349 25 C 7.320050 5.580436 5.284996 5.210182 5.524698 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631827 3.688567 28 C 4.182573 4.690997 3.804189 4.784422 4.698675 29 C 4.496914 5.048155 4.346782 5.135736 5.139440 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820027 34 H 4.350568 2.660071 1.921381 2.476193 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079450 5.685585 5.840669 4.953335 5.698097 37 H 8.528248 6.466948 6.754121 6.299303 7.053278 38 H 9.988670 8.252640 8.483760 8.258400 8.858908 39 H 8.540154 7.240202 6.881387 7.045739 7.166038 40 H 6.785507 5.114549 4.578940 4.582304 4.737123 41 H 3.852728 3.801178 2.722401 3.875237 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874659 5.049288 4.694473 5.099544 5.381283 44 H 2.731128 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410330 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760358 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496713 30 C 5.864424 8.200839 7.933890 12.644180 9.045526 31 C 4.513503 6.829046 6.574372 11.408202 7.713344 32 H 6.750061 7.912173 7.014554 8.774502 7.084400 33 H 5.677943 7.566268 7.154221 11.183170 8.003303 34 H 2.417685 4.136965 3.113552 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824539 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882360 4.631274 2.673416 3.409659 40 H 3.766226 4.026583 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763864 8.638427 13.543823 9.826005 44 H 3.362193 5.082797 4.954850 9.800180 6.064191 45 H 2.556704 3.870139 3.483914 8.044568 4.413736 46 H 2.756317 4.798900 4.170232 8.520043 5.051937 47 H 2.703363 4.533279 4.421757 9.433928 5.597706 48 H 3.435156 5.727177 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969137 9.001207 8.951524 7.851810 6.651561 27 C 8.629587 9.523767 9.272716 8.061646 6.992797 28 C 10.015892 10.908202 10.631947 9.400226 8.358333 29 C 10.781476 11.774899 11.625485 10.447689 9.322465 30 C 10.267544 11.364192 11.378697 10.293602 9.075446 31 C 8.911676 10.034857 10.111948 9.078060 7.825081 32 H 7.842175 8.271962 7.995012 7.245986 6.760596 33 H 9.008470 9.964286 10.021278 9.128891 8.081771 34 H 5.033265 5.923283 5.770247 4.663017 3.473495 35 H 6.797718 8.063966 8.383912 7.524650 6.151380 36 H 2.939976 4.261399 5.278705 5.289913 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177820 8.955698 8.572885 7.310714 6.345539 42 H 11.860119 12.841129 12.662307 11.464756 10.363024 43 H 11.002502 12.152017 12.249441 11.209523 9.957836 44 H 7.009850 8.164835 8.485273 7.726509 6.497984 45 H 5.332689 6.430669 6.739303 6.041333 4.860182 46 H 6.416354 7.395327 7.257585 6.091047 4.863688 47 H 6.811933 7.961167 8.093211 7.110827 5.799066 48 H 7.819024 8.911514 8.890396 7.765937 6.489643 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515597 5.422698 6.202829 6.990164 7.062984 33 H 3.023746 3.494093 3.862139 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271917 8.291043 9.587808 10.018604 9.198270 37 H 8.272835 9.075234 10.448467 11.099847 10.460979 38 H 9.976809 10.542761 11.928121 12.766022 12.311005 39 H 8.078114 8.101669 9.384548 10.524621 10.513297 40 H 5.842176 6.070934 7.414459 8.425320 8.267192 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027124 45 H 3.453105 4.465716 5.684367 6.108044 5.412635 46 H 3.330246 3.685959 4.787269 5.492693 5.259212 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967528 4.284913 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375217 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969354 4.922941 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828066 8.716043 8.491597 5.176625 5.218848 37 H 9.081402 8.303397 9.184905 5.562251 6.814869 38 H 10.966971 9.020340 10.801480 6.945591 8.936781 39 H 9.376417 7.299095 9.407893 4.962573 8.061068 40 H 7.074996 6.415079 7.504561 2.705045 5.604122 41 H 3.371173 5.063770 4.074921 3.175279 4.530896 42 H 3.392059 7.749080 4.614310 6.934010 6.070669 43 H 2.137670 7.868344 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568624 45 H 4.095214 4.609905 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152220 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620248 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324937 0.000000 38 H 4.727215 2.463014 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756825 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734827 9.995718 7.248852 5.381731 42 H 11.086742 12.184380 13.836700 11.499549 9.446301 43 H 9.712740 11.112626 13.068053 11.481089 9.189800 44 H 5.968993 7.012542 8.966059 8.252776 6.073905 45 H 4.769160 5.426161 7.242966 6.626409 4.572933 46 H 5.815108 6.862370 8.426550 6.310639 3.969455 47 H 5.433237 7.012676 8.901414 7.516278 5.117772 48 H 6.732368 8.112309 9.908607 8.019875 5.635963 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506313 0.000000 45 H 4.540443 7.163627 6.065945 1.773424 0.000000 46 H 3.524186 6.456846 6.094367 4.759446 4.398747 47 H 4.917293 6.927235 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594181894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050207655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2010. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2010. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1611 1394. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000182 -0.000003113 -0.000001986 2 9 -0.000000459 -0.000001526 -0.000000884 3 9 0.000002201 0.000002866 0.000001363 4 8 0.000000632 0.000000791 0.000000334 5 7 -0.000002063 0.000000680 0.000000862 6 7 -0.000002268 0.000001459 0.000001457 7 7 -0.000002805 0.000002221 0.000002088 8 7 0.000000402 -0.000000915 -0.000000705 9 7 -0.000000017 0.000001798 0.000001077 10 6 -0.000002746 0.000002325 0.000002095 11 6 -0.000002348 0.000001265 0.000001417 12 6 -0.000001485 -0.000000465 0.000000076 13 6 0.000000215 -0.000000084 -0.000000132 14 6 0.000000741 -0.000001339 -0.000000962 15 6 0.000002386 -0.000001046 -0.000001193 16 6 0.000000386 -0.000001608 -0.000001209 17 6 -0.000000460 -0.000002660 -0.000001643 18 6 0.000000006 -0.000001490 -0.000000982 19 6 0.000000268 0.000001043 0.000000978 20 6 0.000000001 -0.000000834 -0.000000434 21 6 -0.000000780 -0.000001204 -0.000000715 22 6 -0.000000802 -0.000000552 -0.000000198 23 6 -0.000000119 0.000000601 0.000000288 24 6 0.000000770 0.000000975 0.000000325 25 6 0.000000704 0.000000305 0.000000039 26 6 0.000000507 0.000000295 0.000000092 27 6 0.000001270 0.000001413 0.000000595 28 6 0.000001529 0.000001758 0.000000868 29 6 0.000001201 0.000001078 0.000000413 30 6 0.000000539 -0.000000055 -0.000000187 31 6 0.000000159 -0.000000419 -0.000000262 32 1 -0.000003055 0.000003071 0.000002654 33 1 -0.000002301 0.000000788 0.000001023 34 1 0.000000556 0.000000447 0.000000238 35 1 0.000000362 -0.000001947 -0.000001358 36 1 -0.000000715 -0.000003327 -0.000001988 37 1 -0.000001358 -0.000002076 -0.000001058 38 1 -0.000001310 -0.000000926 -0.000000283 39 1 0.000001365 0.000001805 0.000000905 40 1 0.000001313 0.000000645 0.000000123 41 1 0.000001504 0.000001978 0.000000944 42 1 0.000001450 0.000001390 0.000000586 43 1 0.000000213 -0.000000642 -0.000000472 44 1 -0.000001853 -0.000000989 -0.000000290 45 1 -0.000001739 -0.000000654 -0.000000022 46 1 0.000002747 -0.000000369 -0.000000863 47 1 0.000002773 -0.000001894 -0.000001854 48 1 0.000002666 -0.000000859 -0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003327 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000036 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= -5.50D-11 DEPred=-7.42D-12 R= 7.41D+00 Trust test= 7.41D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.58463696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-9.004994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981727 6.703364 2 9 0 -2.019128 10.795474 2.824704 3 9 0 2.458119 9.483338 0.049531 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084602 11.154929 5.098723 6 7 0 2.103592 10.869119 5.935402 7 7 0 2.711637 12.476451 4.463114 8 7 0 -0.528919 7.361611 6.475420 9 7 0 3.815434 4.270356 11.915540 10 6 0 3.051742 11.688499 5.515758 11 6 0 1.465368 12.105479 4.226612 12 6 0 -0.144995 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387787 8.320197 4.370312 15 6 0 -1.375308 7.097879 3.445198 16 6 0 -1.519083 7.872599 5.797874 17 6 0 -2.201533 7.295846 8.059983 18 6 0 -0.887850 7.036260 7.763463 19 6 0 3.017119 4.742020 11.213141 20 6 0 0.112479 6.452949 8.663843 21 6 0 -0.089541 6.420114 10.051926 22 6 0 0.857743 5.856877 10.892159 23 6 0 2.035654 5.320760 10.350526 24 6 0 2.253379 5.355742 8.965931 25 6 0 1.296599 5.918254 8.134719 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200303 9.326773 2.029632 28 6 0 1.345780 9.805296 0.735369 29 6 0 0.387849 10.604203 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898597 10.448952 2.144232 32 1 0 4.022035 11.722467 5.992462 33 1 0 0.810979 12.491651 3.458175 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243422 8.954066 4.123283 36 1 0 -2.739597 7.103071 8.977561 37 1 0 -0.985825 6.854477 10.483511 38 1 0 0.697941 5.836738 11.965261 39 1 0 3.166165 4.940301 8.551258 40 1 0 1.456518 5.940766 7.062113 41 1 0 1.970604 8.710545 2.476553 42 1 0 0.536259 10.961499 -0.886370 43 1 0 -1.537081 11.549958 0.426746 44 1 0 -0.973304 11.057942 4.870496 45 1 0 -0.280346 10.077080 6.175392 46 1 0 -0.495807 6.482829 3.648752 47 1 0 -2.271324 6.491201 3.599225 48 1 0 -1.345521 7.410956 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412407 3.864390 5.493187 2.824620 0.000000 6 N 5.910252 5.165142 6.057190 3.048398 1.349096 7 N 7.602409 5.281118 5.338793 4.407890 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346033 9 N 9.345298 12.619928 13.031487 8.923523 10.065972 10 C 7.191932 5.809732 5.924083 3.986394 2.080445 11 C 6.560646 3.977836 5.030823 3.744491 1.345030 12 C 4.052727 3.006708 5.793417 2.422943 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744726 3.804172 5.649436 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923545 4.247550 17 C 1.715163 6.299906 9.521807 4.943125 5.870287 18 C 2.541923 6.308948 8.757193 4.029344 5.287234 19 C 8.184715 11.505389 12.141613 7.890481 9.068966 20 C 3.980243 7.582666 9.428237 4.687315 5.980278 21 C 4.700863 8.666015 10.766699 6.000058 6.952072 22 C 6.075455 9.886858 11.544480 6.878644 7.853963 23 C 6.760070 10.151441 11.118275 6.680705 7.907178 24 C 6.290419 9.249847 9.827571 5.533101 7.067666 25 C 4.973106 7.935842 8.912307 4.403720 6.056813 26 C 5.254104 2.376366 3.627590 2.356926 2.961218 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574776 29 C 7.847050 3.620508 2.355493 4.945423 5.050488 30 C 6.924629 2.347068 3.613778 4.796094 4.634354 31 C 5.592078 1.355991 4.072803 3.683832 3.627740 32 H 7.984308 6.884014 6.540486 4.705182 3.122399 33 H 6.735176 3.359734 4.835480 4.234699 2.133798 34 H 4.082471 4.770200 5.746512 0.978423 3.226005 35 H 2.858041 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211835 10.601492 6.004567 6.788773 37 H 4.427233 8.675050 11.297770 6.503496 7.195589 38 H 6.777360 10.748084 12.584933 7.897602 8.693791 39 H 7.115853 9.693489 9.665396 5.728358 7.407732 40 H 4.910985 7.321471 7.920184 3.569747 5.583969 41 H 6.562220 4.515097 2.593322 2.247236 3.692666 42 H 8.885880 4.508840 2.598926 5.990174 6.013271 43 H 7.365881 2.559652 4.513849 5.766150 5.371837 44 H 4.112564 2.312554 6.123377 3.364487 2.072793 45 H 3.470331 3.842729 6.736312 2.720304 2.045498 46 H 4.222268 4.647414 5.539234 2.601402 5.140878 47 H 3.518846 4.380667 6.627280 3.931908 5.938105 48 H 4.645737 3.477142 4.927392 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380608 0.000000 9 N 9.068413 11.139884 7.617360 0.000000 10 C 1.321541 1.358160 5.697722 9.826967 0.000000 11 C 2.203606 1.321642 5.615924 11.226379 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269801 4.340615 2.936963 9.934406 4.233513 14 C 4.597417 5.838522 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157241 10.328862 6.705205 16 C 4.703384 6.393436 1.304071 8.880262 5.960966 17 C 5.984666 7.994709 2.304952 7.760335 7.305161 18 C 5.194356 7.310560 1.376132 6.856445 6.497375 19 C 8.138206 10.270229 6.471681 1.163244 8.984150 20 C 5.559810 7.790014 2.454844 5.389723 6.779431 21 C 6.445870 8.704058 3.724361 4.831496 7.628915 22 C 7.158502 9.412136 4.867715 3.508888 8.229650 23 C 7.090996 9.290990 5.075289 2.592341 8.059498 24 C 6.293160 8.437408 4.238790 3.509740 7.255679 25 C 5.477161 7.648069 2.858159 4.832671 6.575349 26 C 3.964579 4.233876 4.395560 11.256471 4.548121 27 C 4.295323 4.257515 5.159176 11.407780 4.599853 28 C 5.361562 4.785052 6.514160 12.717350 5.413768 29 C 6.062363 5.263815 7.187358 13.814382 6.108309 30 C 5.833134 5.240327 6.663798 13.698328 6.068675 31 C 4.854137 4.745709 5.331746 12.485015 5.339367 32 H 2.100447 2.150474 6.321511 9.521528 1.081604 33 H 3.231117 2.150031 6.100525 12.171420 3.146382 34 H 3.231083 4.974769 1.877823 8.086144 4.341706 35 H 5.084067 6.088948 3.317827 10.925481 6.120038 36 H 6.847944 8.886473 3.348828 7.721686 8.157808 37 H 6.807874 9.029009 4.065802 5.637417 8.021738 38 H 7.978716 10.218756 5.828274 3.489238 9.021062 39 H 6.566783 8.585631 4.881136 3.491242 7.400373 40 H 5.096748 7.144599 2.510970 5.648939 6.162173 41 H 4.079309 4.321759 4.904913 10.593071 4.390198 42 H 7.000117 5.970287 8.263761 14.812606 6.916894 43 H 6.638022 5.933149 7.425974 14.616238 6.853797 44 H 3.261437 3.969498 4.054149 10.892015 4.124919 45 H 2.523506 4.200100 2.743279 9.134701 3.759601 46 H 5.587950 6.846487 2.960305 9.582361 6.570374 47 H 6.615420 7.835778 3.473627 10.542385 7.682450 48 H 6.030449 6.810521 4.158380 11.272824 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412309 2.952890 2.505848 1.501838 2.481118 17 C 7.160550 4.732098 4.781801 3.914735 4.692343 18 C 6.613920 4.330550 4.227247 3.662227 4.346128 19 C 10.268401 8.882167 8.852262 8.889931 9.229542 20 C 7.312348 5.297711 5.226334 4.916486 5.464770 21 C 8.287062 6.321758 6.462859 6.129967 6.764718 22 C 9.156624 7.397723 7.523688 7.324265 7.872981 23 C 9.157509 7.596262 7.556288 7.515287 7.904200 24 C 8.284990 6.770663 6.533839 6.570069 6.832343 25 C 7.320078 5.580453 5.285007 5.210185 5.524691 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688572 28 C 4.182574 4.690994 3.804189 4.784425 4.698681 29 C 4.496913 5.048153 4.346782 5.135738 5.139445 30 C 4.208229 4.366491 3.844374 4.425791 4.667766 31 C 3.559314 3.092207 2.557135 3.118707 3.626218 32 H 3.130729 4.452781 5.157873 6.593405 7.550276 33 H 1.080671 2.848672 3.522509 4.802874 5.820034 34 H 4.350575 2.660071 1.921381 2.476194 3.053746 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079439 5.685577 5.840666 4.953336 5.698101 37 H 8.528198 6.466909 6.754098 6.299295 7.053283 38 H 9.988631 8.252612 8.483742 8.258395 8.858911 39 H 8.540202 7.240230 6.881404 7.045743 7.166029 40 H 6.785560 5.114585 4.578964 4.582310 4.737111 41 H 3.852732 3.801176 2.722401 3.875240 3.838501 42 H 5.321139 6.093245 5.431090 6.189598 6.110984 43 H 4.874657 5.049287 4.694473 5.099544 5.381285 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759971 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217556 5.716514 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311291 28 C 6.129577 8.516498 7.877231 11.756439 8.695975 29 C 6.577051 8.976824 8.524915 12.813361 9.496712 30 C 5.864424 8.200837 7.933888 12.644178 9.045524 31 C 4.513502 6.829043 6.574370 11.408200 7.713342 32 H 6.750062 7.912169 7.014552 8.774508 7.084401 33 H 5.677942 7.566258 7.154217 11.183173 8.003300 34 H 2.417685 4.136962 3.113550 7.022923 3.710319 35 H 2.120965 4.271891 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824534 2.747042 2.727876 4.584583 2.163027 38 H 6.862695 5.078104 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631273 2.673416 3.409659 40 H 3.766229 4.026577 2.681055 4.593855 2.152745 41 H 4.889912 7.112158 6.239022 9.652583 6.843386 42 H 7.644923 10.048370 9.604957 13.828766 10.569446 43 H 6.509402 8.763862 8.638425 13.543821 9.826003 44 H 3.362190 5.082789 4.954845 9.800179 6.064188 45 H 2.556702 3.870130 3.483908 8.044568 4.413732 46 H 2.756316 4.798902 4.170232 8.520039 5.051935 47 H 2.703365 4.533286 4.421761 9.433928 5.597709 48 H 3.435156 5.727180 5.397663 10.191034 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430904 1.402046 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969124 9.001196 8.951522 7.851819 6.651572 27 C 8.629574 9.523755 9.272714 8.061656 6.992808 28 C 10.015879 10.908189 10.631945 9.400235 8.358344 29 C 10.781462 11.774887 11.625482 10.447698 9.322475 30 C 10.267530 11.364180 11.378695 10.293611 9.075455 31 C 8.911662 10.034845 10.111946 9.078068 7.825091 32 H 7.842146 8.271937 7.995017 7.246023 6.760633 33 H 9.008443 9.964263 10.021278 9.128915 8.081797 34 H 5.033252 5.923272 5.770245 4.663025 3.473506 35 H 6.797714 8.063962 8.383911 7.524652 6.151383 36 H 2.939981 4.261401 5.278702 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412730 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177808 8.955686 8.572883 7.310724 6.345551 42 H 11.860106 12.841116 12.662305 11.464765 10.363035 43 H 11.002488 12.152005 12.249439 11.209531 9.957845 44 H 7.009829 8.164818 8.485271 7.726523 6.498000 45 H 5.332665 6.430650 6.739302 6.041350 4.860201 46 H 6.416356 7.395328 7.257581 6.091038 4.863679 47 H 6.811944 7.961176 8.093211 7.110818 5.799056 48 H 7.819024 8.911514 8.890392 7.765931 6.489637 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422687 6.202815 6.990151 7.062975 33 H 3.023754 3.494104 3.862148 3.852098 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271915 8.291042 9.587808 10.018604 9.198268 37 H 8.272812 9.075212 10.448445 11.099824 10.460956 38 H 9.976791 10.542743 11.928102 12.766003 12.310987 39 H 8.078132 8.101688 9.384567 10.524639 10.513313 40 H 5.842199 6.070959 7.414482 8.425342 8.267212 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903728 4.955803 4.027121 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685967 4.787278 5.492700 5.259217 47 H 4.009713 4.749345 5.680523 6.003731 5.435138 48 H 2.665282 3.207412 3.967534 4.284918 3.887970 31 32 33 34 35 31 C 0.000000 32 H 6.375212 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969356 4.922949 0.000000 35 H 2.821326 7.100269 4.720831 3.481762 0.000000 36 H 7.828064 8.716037 8.491585 5.176622 5.218849 37 H 9.081379 8.303344 9.184857 5.562230 6.814860 38 H 10.966953 9.020296 10.801443 6.945575 8.936776 39 H 9.376433 7.299159 9.407937 4.962589 8.061073 40 H 7.075016 6.415145 7.504611 2.705074 5.604128 41 H 3.371173 5.063759 4.074932 3.175280 4.530898 42 H 3.392059 7.749066 4.614315 6.934011 6.070670 43 H 2.137670 7.868336 3.948383 6.553170 4.571866 44 H 2.794453 5.162732 2.689579 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053846 46 H 4.260979 7.304634 6.152231 2.619818 3.063715 47 H 4.434543 8.526435 6.747287 3.867971 2.518158 48 H 3.081187 7.766449 5.620256 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324952 0.000000 38 H 4.727221 2.463015 0.000000 39 H 6.303755 4.963536 4.307103 0.000000 40 H 4.756814 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734806 9.995699 7.248872 5.381758 42 H 11.086741 12.184357 13.836681 11.499567 9.446323 43 H 9.712738 11.112603 13.068035 11.481105 9.189818 44 H 5.968985 7.012505 8.966032 8.252802 6.073937 45 H 4.769150 5.426119 7.242936 6.626437 4.572971 46 H 5.815110 6.862374 8.426553 6.310626 3.969439 47 H 5.433246 7.012694 8.901427 7.516263 5.117752 48 H 6.732372 8.112311 9.908608 8.019867 5.635954 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952276 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524195 6.456854 6.094371 4.759446 4.398747 47 H 4.917299 6.927240 6.016208 4.914887 4.843465 48 H 3.562547 5.190043 4.588582 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596230262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052255910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000023 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000293 -0.000003073 -0.000001943 2 9 -0.000000498 -0.000001504 -0.000000876 3 9 0.000002204 0.000002851 0.000001377 4 8 0.000000663 0.000000802 0.000000427 5 7 -0.000002020 0.000000761 0.000001001 6 7 -0.000002309 0.000001397 0.000001405 7 7 -0.000002863 0.000002261 0.000002068 8 7 0.000000431 -0.000000957 -0.000000690 9 7 0.000000088 0.000001712 0.000001173 10 6 -0.000002748 0.000002300 0.000002176 11 6 -0.000002455 0.000001121 0.000001209 12 6 -0.000001375 -0.000000218 0.000000109 13 6 0.000000073 -0.000000163 -0.000000092 14 6 0.000000828 -0.000001191 -0.000001052 15 6 0.000002310 -0.000001118 -0.000001268 16 6 0.000000379 -0.000001708 -0.000001124 17 6 -0.000000319 -0.000002697 -0.000001647 18 6 -0.000000012 -0.000001491 -0.000000961 19 6 -0.000000131 0.000001316 0.000000639 20 6 -0.000000035 -0.000000773 -0.000000609 21 6 -0.000000734 -0.000001284 -0.000000594 22 6 -0.000000742 -0.000000609 -0.000000219 23 6 0.000000112 0.000000468 0.000000347 24 6 0.000000755 0.000000979 0.000000558 25 6 0.000000749 0.000000336 0.000000052 26 6 0.000000588 0.000000258 0.000000028 27 6 0.000001184 0.000001386 0.000000683 28 6 0.000001544 0.000001792 0.000000753 29 6 0.000001197 0.000001053 0.000000440 30 6 0.000000480 -0.000000050 -0.000000106 31 6 0.000000241 -0.000000428 -0.000000384 32 1 -0.000003029 0.000003057 0.000002692 33 1 -0.000002262 0.000000801 0.000001035 34 1 0.000000562 0.000000490 0.000000113 35 1 0.000000393 -0.000001969 -0.000001358 36 1 -0.000000783 -0.000003297 -0.000001996 37 1 -0.000001386 -0.000002118 -0.000001049 38 1 -0.000001339 -0.000000946 -0.000000331 39 1 0.000001342 0.000001864 0.000000895 40 1 0.000001338 0.000000662 0.000000146 41 1 0.000001512 0.000001973 0.000000956 42 1 0.000001460 0.000001387 0.000000574 43 1 0.000000218 -0.000000642 -0.000000461 44 1 -0.000001840 -0.000001034 -0.000000194 45 1 -0.000001729 -0.000000679 -0.000000072 46 1 0.000002784 -0.000000363 -0.000000846 47 1 0.000002798 -0.000001864 -0.000001836 48 1 0.000002667 -0.000000853 -0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000034 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= 2.64D-11 DEPred=-9.00D-12 R=-2.93D+00 Trust test=-2.93D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.41110077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 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0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000019 0.000004 NO Predicted change in Energy=-8.640506D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981728 6.703366 2 9 0 -2.019126 10.795482 2.824707 3 9 0 2.458108 9.483321 0.049523 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084609 11.154930 5.098721 6 7 0 2.103596 10.869121 5.935405 7 7 0 2.711650 12.476440 4.463107 8 7 0 -0.528919 7.361616 6.475423 9 7 0 3.815434 4.270358 11.915543 10 6 0 3.051749 11.688495 5.515758 11 6 0 1.465381 12.105472 4.226603 12 6 0 -0.144991 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320203 4.370315 15 6 0 -1.375313 7.097885 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295844 8.059984 18 6 0 -0.887850 7.036261 7.763465 19 6 0 3.017120 4.742022 11.213143 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089558 6.420082 10.051925 22 6 0 0.857726 5.856844 10.892158 23 6 0 2.035655 5.320761 10.350528 24 6 0 2.253395 5.355776 8.965937 25 6 0 1.296614 5.918287 8.134725 26 6 0 0.059697 9.645614 2.766267 27 6 0 1.200297 9.326767 2.029629 28 6 0 1.345772 9.805286 0.735363 29 6 0 0.387843 10.604195 0.126931 30 6 0 -0.755478 10.928776 0.851345 31 6 0 -0.898597 10.448954 2.144232 32 1 0 4.022041 11.722463 5.992463 33 1 0 0.810995 12.491641 3.458162 34 1 0 0.855568 7.946883 5.349865 35 1 0 -2.243422 8.954074 4.123288 36 1 0 -2.739601 7.103068 8.977560 37 1 0 -0.985856 6.854416 10.483509 38 1 0 0.697911 5.836679 11.965257 39 1 0 3.166194 4.940362 8.551266 40 1 0 1.456547 5.940824 7.062121 41 1 0 1.970598 8.710537 2.476549 42 1 0 0.536251 10.961488 -0.886376 43 1 0 -1.537083 11.549959 0.426745 44 1 0 -0.973299 11.057949 4.870498 45 1 0 -0.280341 10.077085 6.175392 46 1 0 -0.495811 6.482835 3.648752 47 1 0 -2.271329 6.491208 3.599232 48 1 0 -1.345529 7.410962 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412414 3.864390 5.493193 2.824618 0.000000 6 N 5.910256 5.165142 6.057204 3.048401 1.349096 7 N 7.602416 5.281119 5.338798 4.407883 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346034 9 N 9.345299 12.619930 13.031490 8.923526 10.065972 10 C 7.191937 5.809733 5.924097 3.986392 2.080445 11 C 6.560653 3.977835 5.030823 3.744482 1.345030 12 C 4.052734 3.006708 5.793420 2.422942 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744723 3.804173 5.649429 2.945058 5.024436 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299910 9.521807 4.943127 5.870295 18 C 2.541923 6.308951 8.757193 4.029347 5.287239 19 C 8.184716 11.505391 12.141616 7.890484 9.068966 20 C 3.980243 7.582668 9.428238 4.687317 5.980282 21 C 4.700862 8.666028 10.766711 6.000072 6.952099 22 C 6.075454 9.886869 11.544492 6.878656 7.853986 23 C 6.760071 10.151443 11.118277 6.680708 7.907180 24 C 6.290421 9.249840 9.827562 5.533092 7.067645 25 C 4.973108 7.935834 8.912296 4.403709 6.056789 26 C 5.254105 2.376366 3.627589 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574782 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592080 1.355991 4.072803 3.683832 3.627742 32 H 7.984312 6.884016 6.540503 4.705182 3.122399 33 H 6.735185 3.359733 4.835471 4.234689 2.133798 34 H 4.082473 4.770199 5.746511 0.978423 3.226003 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211838 10.601492 6.004570 6.788782 37 H 4.427232 8.675073 11.297791 6.503518 7.195636 38 H 6.777358 10.748101 12.584951 7.897619 8.693828 39 H 7.115856 9.693475 9.665376 5.728340 7.407693 40 H 4.910989 7.321454 7.920161 3.569718 5.583922 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013276 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112572 2.312554 6.123381 3.364487 2.072794 45 H 3.470339 3.842728 6.736314 2.720302 2.045497 46 H 4.222266 4.647414 5.539224 2.601402 5.140876 47 H 3.518839 4.380670 6.627272 3.931908 5.938105 48 H 4.645733 3.477143 4.927385 3.335228 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380606 0.000000 9 N 9.068413 11.139880 7.617361 0.000000 10 C 1.321541 1.358160 5.697721 9.826964 0.000000 11 C 2.203607 1.321642 5.615922 11.226377 2.086229 12 C 2.429331 3.594722 3.342535 9.958030 3.465684 13 C 3.269804 4.340612 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831416 3.157242 10.328865 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984671 7.994716 2.304952 7.760336 7.305166 18 C 5.194360 7.310562 1.376132 6.856446 6.497378 19 C 8.138206 10.270226 6.471682 1.163244 8.984147 20 C 5.559812 7.790016 2.454844 5.389724 6.779433 21 C 6.445899 8.704087 3.724364 4.831495 7.628945 22 C 7.158527 9.412162 4.867717 3.508887 8.229676 23 C 7.090997 9.290988 5.075290 2.592341 8.059497 24 C 6.293134 8.437377 4.238788 3.509740 7.255648 25 C 5.477133 7.648038 2.858156 4.832671 6.575316 26 C 3.964584 4.233875 4.395561 11.256473 4.548125 27 C 4.295334 4.257516 5.159175 11.407782 4.599862 28 C 5.361574 4.785056 6.514159 12.717353 5.413779 29 C 6.062372 5.263820 7.187358 13.814385 6.108318 30 C 5.833141 5.240331 6.663799 13.698330 6.068682 31 C 4.854142 4.745710 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321508 9.521524 1.081604 33 H 3.231117 2.150031 6.100523 12.171419 3.146382 34 H 3.231084 4.974763 1.877824 8.086147 4.341703 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847950 8.886482 3.348829 7.721688 8.157815 37 H 6.807923 9.029061 4.065808 5.637416 8.021790 38 H 7.978755 10.218798 5.828278 3.489238 9.021105 39 H 6.566737 8.585577 4.881133 3.491243 7.400318 40 H 5.096693 7.144540 2.510965 5.648938 6.162113 41 H 4.079321 4.321759 4.904912 10.593074 4.390206 42 H 7.000128 5.970293 8.263761 14.812609 6.916905 43 H 6.638027 5.933153 7.425975 14.616240 6.853803 44 H 3.261435 3.969500 4.054150 10.892016 4.124919 45 H 2.523503 4.200100 2.743279 9.134702 3.759599 46 H 5.587952 6.846480 2.960307 9.582365 6.570372 47 H 6.615421 7.835775 3.473626 10.542385 7.682449 48 H 6.030454 6.810519 4.158382 11.272829 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160558 4.732105 4.781804 3.914735 4.692340 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268400 8.882169 8.852264 8.889932 9.229544 20 C 7.312350 5.297715 5.226337 4.916486 5.464770 21 C 8.287090 6.321780 6.462873 6.129972 6.764716 22 C 9.156648 7.397742 7.523700 7.324269 7.872980 23 C 9.157509 7.596265 7.556290 7.515289 7.904202 24 C 8.284964 6.770648 6.533830 6.570067 6.832348 25 C 7.320051 5.580436 5.284997 5.210182 5.524697 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631827 3.688567 28 C 4.182573 4.690997 3.804189 4.784422 4.698675 29 C 4.496914 5.048155 4.346782 5.135736 5.139440 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559313 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820027 34 H 4.350568 2.660071 1.921381 2.476193 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079449 5.685585 5.840668 4.953335 5.698097 37 H 8.528248 6.466947 6.754121 6.299303 7.053278 38 H 9.988670 8.252640 8.483759 8.258400 8.858908 39 H 8.540156 7.240203 6.881387 7.045739 7.166037 40 H 6.785508 5.114550 4.578941 4.582304 4.737123 41 H 3.852728 3.801178 2.722401 3.875237 3.838495 42 H 5.321140 6.093248 5.431090 6.189596 6.110978 43 H 4.874659 5.049288 4.694473 5.099544 5.381283 44 H 2.731128 1.090579 2.193337 2.813758 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410330 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760358 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574372 11.408202 7.713344 32 H 6.750061 7.912173 7.014554 8.774504 7.084401 33 H 5.677943 7.566268 7.154221 11.183171 8.003303 34 H 2.417685 4.136965 3.113552 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824539 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882360 4.631274 2.673416 3.409659 40 H 3.766226 4.026583 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509402 8.763864 8.638427 13.543823 9.826005 44 H 3.362192 5.082796 4.954850 9.800180 6.064191 45 H 2.556704 3.870138 3.483914 8.044569 4.413736 46 H 2.756317 4.798900 4.170232 8.520043 5.051937 47 H 2.703363 4.533279 4.421757 9.433927 5.597706 48 H 3.435156 5.727177 5.397663 10.191038 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969137 9.001207 8.951524 7.851810 6.651562 27 C 8.629587 9.523767 9.272716 8.061647 6.992797 28 C 10.015892 10.908201 10.631947 9.400226 8.358333 29 C 10.781475 11.774899 11.625485 10.447689 9.322465 30 C 10.267544 11.364192 11.378697 10.293603 9.075446 31 C 8.911675 10.034857 10.111948 9.078060 7.825082 32 H 7.842175 8.271963 7.995014 7.245988 6.760598 33 H 9.008470 9.964287 10.021278 9.128892 8.081772 34 H 5.033265 5.923283 5.770248 4.663017 3.473495 35 H 6.797718 8.063966 8.383912 7.524650 6.151380 36 H 2.939976 4.261399 5.278705 5.289913 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177820 8.955697 8.572885 7.310714 6.345539 42 H 11.860119 12.841129 12.662307 11.464757 10.363025 43 H 11.002501 12.152017 12.249442 11.209523 9.957837 44 H 7.009850 8.164835 8.485273 7.726509 6.497985 45 H 5.332689 6.430669 6.739303 6.041334 4.860182 46 H 6.416354 7.395327 7.257585 6.091047 4.863688 47 H 6.811933 7.961167 8.093210 7.110826 5.799065 48 H 7.819024 8.911514 8.890395 7.765937 6.489643 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515597 5.422698 6.202828 6.990164 7.062983 33 H 3.023745 3.494093 3.862139 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271917 8.291042 9.587808 10.018604 9.198270 37 H 8.272835 9.075234 10.448467 11.099846 10.460979 38 H 9.976809 10.542761 11.928121 12.766021 12.311005 39 H 8.078115 8.101670 9.384549 10.524622 10.513297 40 H 5.842176 6.070935 7.414459 8.425320 8.267193 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955807 4.027124 45 H 3.453105 4.465716 5.684367 6.108044 5.412635 46 H 3.330246 3.685959 4.787269 5.492693 5.259212 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967528 4.284913 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375216 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969354 4.922941 0.000000 35 H 2.821326 7.100269 4.720830 3.481761 0.000000 36 H 7.828066 8.716043 8.491596 5.176625 5.218848 37 H 9.081401 8.303396 9.184905 5.562250 6.814869 38 H 10.966971 9.020341 10.801480 6.945591 8.936781 39 H 9.376417 7.299098 9.407895 4.962573 8.061068 40 H 7.074997 6.415082 7.504563 2.705046 5.604122 41 H 3.371173 5.063770 4.074921 3.175279 4.530896 42 H 3.392059 7.749080 4.614310 6.934010 6.070669 43 H 2.137670 7.868343 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568623 45 H 4.095214 4.609905 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152220 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620247 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324937 0.000000 38 H 4.727215 2.463014 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756824 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734827 9.995717 7.248852 5.381731 42 H 11.086742 12.184380 13.836699 11.499550 9.446302 43 H 9.712740 11.112626 13.068053 11.481090 9.189800 44 H 5.968992 7.012541 8.966058 8.252777 6.073906 45 H 4.769159 5.426160 7.242965 6.626410 4.572934 46 H 5.815108 6.862370 8.426550 6.310638 3.969454 47 H 5.433238 7.012677 8.901414 7.516277 5.117771 48 H 6.732368 8.112309 9.908607 8.019875 5.635963 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506314 0.000000 45 H 4.540442 7.163627 6.065946 1.773424 0.000000 46 H 3.524186 6.456847 6.094367 4.759446 4.398747 47 H 4.917293 6.927235 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594076789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050102542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2419 2191. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2208 1201. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000105 -0.000003132 -0.000001993 2 9 -0.000000459 -0.000001527 -0.000000879 3 9 0.000002182 0.000002870 0.000001377 4 8 0.000000653 0.000000794 0.000000314 5 7 -0.000002188 0.000000710 0.000000772 6 7 -0.000002141 0.000001406 0.000001593 7 7 -0.000002908 0.000002122 0.000002139 8 7 0.000000468 -0.000000906 -0.000000778 9 7 0.000000037 0.000001766 0.000001125 10 6 -0.000002739 0.000002409 0.000001999 11 6 -0.000002178 0.000001380 0.000001386 12 6 -0.000001541 -0.000000532 0.000000061 13 6 0.000000214 -0.000000092 -0.000000113 14 6 0.000000741 -0.000001355 -0.000000917 15 6 0.000002385 -0.000001048 -0.000001188 16 6 0.000000269 -0.000001565 -0.000001247 17 6 -0.000000485 -0.000002642 -0.000001685 18 6 -0.000000062 -0.000001512 -0.000000858 19 6 0.000000025 0.000001185 0.000000763 20 6 0.000000012 -0.000000828 -0.000000446 21 6 -0.000000758 -0.000001224 -0.000000640 22 6 -0.000000664 -0.000000614 -0.000000250 23 6 -0.000000050 0.000000561 0.000000368 24 6 0.000000764 0.000000960 0.000000479 25 6 0.000000777 0.000000268 0.000000046 26 6 0.000000512 0.000000294 0.000000105 27 6 0.000001305 0.000001409 0.000000562 28 6 0.000001528 0.000001764 0.000000857 29 6 0.000001210 0.000001067 0.000000425 30 6 0.000000561 -0.000000055 -0.000000217 31 6 0.000000119 -0.000000393 -0.000000258 32 1 -0.000003078 0.000003058 0.000002658 33 1 -0.000002312 0.000000769 0.000001037 34 1 0.000000548 0.000000442 0.000000257 35 1 0.000000369 -0.000001945 -0.000001360 36 1 -0.000000706 -0.000003328 -0.000001987 37 1 -0.000001376 -0.000002068 -0.000001067 38 1 -0.000001327 -0.000000917 -0.000000323 39 1 0.000001333 0.000001826 0.000000895 40 1 0.000001306 0.000000654 0.000000096 41 1 0.000001501 0.000001977 0.000000950 42 1 0.000001446 0.000001388 0.000000593 43 1 0.000000211 -0.000000643 -0.000000468 44 1 -0.000001856 -0.000000976 -0.000000298 45 1 -0.000001734 -0.000000657 0.000000001 46 1 0.000002749 -0.000000371 -0.000000864 47 1 0.000002777 -0.000001892 -0.000001855 48 1 0.000002667 -0.000000857 -0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000001387 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 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= -7.73D-11 DEPred=-8.64D-12 R= 8.95D+00 Trust test= 8.95D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.41515318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-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 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 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 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.878505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995846 7.981728 6.703364 2 9 0 -2.019128 10.795474 2.824704 3 9 0 2.458119 9.483336 0.049531 4 8 0 1.048859 8.394394 4.501525 5 7 0 1.084602 11.154930 5.098722 6 7 0 2.103593 10.869121 5.935401 7 7 0 2.711635 12.476453 4.463111 8 7 0 -0.528919 7.361611 6.475420 9 7 0 3.815433 4.270354 11.915540 10 6 0 3.051742 11.688501 5.515756 11 6 0 1.465367 12.105480 4.226610 12 6 0 -0.144995 10.402893 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387787 8.320198 4.370312 15 6 0 -1.375308 7.097879 3.445199 16 6 0 -1.519083 7.872599 5.797875 17 6 0 -2.201533 7.295847 8.059984 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017118 4.742018 11.213141 20 6 0 0.112479 6.452948 8.663844 21 6 0 -0.089542 6.420112 10.051926 22 6 0 0.857741 5.856874 10.892159 23 6 0 2.035654 5.320758 10.350526 24 6 0 2.253379 5.355743 8.965931 25 6 0 1.296599 5.918255 8.134720 26 6 0 0.059699 9.645613 2.766268 27 6 0 1.200303 9.326772 2.029633 28 6 0 1.345780 9.805295 0.735369 29 6 0 0.387850 10.604202 0.126935 30 6 0 -0.755475 10.928777 0.851346 31 6 0 -0.898596 10.448952 2.144232 32 1 0 4.022035 11.722470 5.992458 33 1 0 0.810977 12.491651 3.458173 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243421 8.954066 4.123284 36 1 0 -2.739598 7.103072 8.977562 37 1 0 -0.985827 6.854473 10.483512 38 1 0 0.697939 5.836733 11.965261 39 1 0 3.166166 4.940304 8.551259 40 1 0 1.456519 5.940769 7.062114 41 1 0 1.970604 8.710544 2.476554 42 1 0 0.536259 10.961498 -0.886370 43 1 0 -1.537080 11.549958 0.426746 44 1 0 -0.973304 11.057942 4.870497 45 1 0 -0.280345 10.077081 6.175393 46 1 0 -0.495807 6.482830 3.648753 47 1 0 -2.271324 6.491201 3.599226 48 1 0 -1.345521 7.410956 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241398 4.795003 0.000000 5 N 5.412407 3.864389 5.493186 2.824620 0.000000 6 N 5.910253 5.165141 6.057190 3.048399 1.349096 7 N 7.602410 5.281116 5.338793 4.407891 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346035 9 N 9.345298 12.619928 13.031487 8.923523 10.065974 10 C 7.191933 5.809731 5.924082 3.986395 2.080445 11 C 6.560646 3.977834 5.030823 3.744491 1.345030 12 C 4.052727 3.006708 5.793417 2.422943 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744727 3.804172 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299906 9.521807 4.943125 5.870288 18 C 2.541923 6.308948 8.757194 4.029344 5.287235 19 C 8.184715 11.505389 12.141613 7.890481 9.068968 20 C 3.980243 7.582666 9.428237 4.687315 5.980280 21 C 4.700863 8.666016 10.766700 6.000059 6.952075 22 C 6.075455 9.886859 11.544480 6.878644 7.853966 23 C 6.760070 10.151441 11.118275 6.680705 7.907181 24 C 6.290419 9.249847 9.827570 5.533100 7.067667 25 C 4.973106 7.935841 8.912307 4.403720 6.056814 26 C 5.254104 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574776 29 C 7.847049 3.620509 2.355493 4.945424 5.050488 30 C 6.924629 2.347068 3.613778 4.796094 4.634353 31 C 5.592078 1.355991 4.072803 3.683832 3.627739 32 H 7.984309 6.884013 6.540484 4.705183 3.122399 33 H 6.735175 3.359731 4.835481 4.234700 2.133798 34 H 4.082471 4.770200 5.746512 0.978423 3.226006 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211835 10.601492 6.004567 6.788774 37 H 4.427233 8.675052 11.297771 6.503497 7.195594 38 H 6.777360 10.748085 12.584934 7.897603 8.693796 39 H 7.115853 9.693488 9.665394 5.728357 7.407732 40 H 4.910985 7.321470 7.920183 3.569745 5.583968 41 H 6.562220 4.515097 2.593322 2.247236 3.692666 42 H 8.885880 4.508840 2.598926 5.990174 6.013270 43 H 7.365881 2.559652 4.513849 5.766150 5.371836 44 H 4.112563 2.312554 6.123378 3.364487 2.072793 45 H 3.470332 3.842729 6.736312 2.720303 2.045498 46 H 4.222268 4.647415 5.539234 2.601402 5.140878 47 H 3.518846 4.380668 6.627279 3.931908 5.938105 48 H 4.645737 3.477142 4.927391 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418638 6.380610 0.000000 9 N 9.068417 11.139889 7.617360 0.000000 10 C 1.321541 1.358160 5.697725 9.826972 0.000000 11 C 2.203607 1.321642 5.615925 11.226382 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269802 4.340615 2.936963 9.934406 4.233513 14 C 4.597418 5.838521 2.467392 10.020239 5.689194 15 C 5.703167 6.831420 3.157241 10.328861 6.705206 16 C 4.703386 6.393437 1.304071 8.880262 5.960968 17 C 5.984668 7.994710 2.304952 7.760335 7.305163 18 C 5.194359 7.310562 1.376132 6.856445 6.497378 19 C 8.138210 10.270234 6.471681 1.163244 8.984154 20 C 5.559813 7.790017 2.454844 5.389723 6.779435 21 C 6.445875 8.704063 3.724361 4.831495 7.628921 22 C 7.158507 9.412141 4.867715 3.508887 8.229656 23 C 7.090999 9.290994 5.075289 2.592341 8.059503 24 C 6.293162 8.437410 4.238790 3.509739 7.255682 25 C 5.477163 7.648071 2.858158 4.832670 6.575351 26 C 3.964578 4.233875 4.395560 11.256471 4.548120 27 C 4.295323 4.257515 5.159176 11.407779 4.599853 28 C 5.361561 4.785050 6.514160 12.717350 5.413767 29 C 6.062362 5.263813 7.187358 13.814382 6.108307 30 C 5.833133 5.240325 6.663799 13.698328 6.068673 31 C 4.854137 4.745707 5.331747 12.485015 5.339365 32 H 2.100447 2.150474 6.321513 9.521535 1.081604 33 H 3.231117 2.150031 6.100525 12.171423 3.146382 34 H 3.231085 4.974771 1.877823 8.086144 4.341708 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847946 8.886474 3.348828 7.721686 8.157810 37 H 6.807880 9.029015 4.065803 5.637417 8.021745 38 H 7.978722 10.218762 5.828274 3.489238 9.021069 39 H 6.566784 8.585633 4.881136 3.491242 7.400374 40 H 5.096747 7.144598 2.510970 5.648939 6.162173 41 H 4.079309 4.321759 4.904913 10.593071 4.390198 42 H 7.000116 5.970285 8.263761 14.812605 6.916892 43 H 6.638021 5.933146 7.425974 14.616238 6.853795 44 H 3.261437 3.969498 4.054149 10.892015 4.124919 45 H 2.523507 4.200100 2.743279 9.134701 3.759601 46 H 5.587951 6.846487 2.960305 9.582359 6.570374 47 H 6.615421 7.835778 3.473626 10.542383 7.682450 48 H 6.030449 6.810520 4.158380 11.272823 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505848 1.501838 2.481118 17 C 7.160550 4.732098 4.781801 3.914735 4.692343 18 C 6.613921 4.330550 4.227247 3.662227 4.346127 19 C 10.268404 8.882167 8.852262 8.889931 9.229540 20 C 7.312350 5.297712 5.226335 4.916486 5.464769 21 C 8.287066 6.321760 6.462860 6.129968 6.764718 22 C 9.156628 7.397724 7.523689 7.324265 7.872981 23 C 9.157512 7.596263 7.556288 7.515287 7.904199 24 C 8.284991 6.770662 6.533838 6.570069 6.832342 25 C 7.320079 5.580453 5.285006 5.210185 5.524691 26 C 3.187389 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688572 28 C 4.182573 4.690994 3.804189 4.784424 4.698680 29 C 4.496912 5.048153 4.346782 5.135738 5.139445 30 C 4.208227 4.366491 3.844374 4.425791 4.667766 31 C 3.559313 3.092207 2.557135 3.118707 3.626218 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522509 4.802873 5.820033 34 H 4.350576 2.660072 1.921381 2.476194 3.053746 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079440 5.685578 5.840666 4.953336 5.698101 37 H 8.528203 6.466912 6.754100 6.299296 7.053282 38 H 9.988636 8.252614 8.483743 8.258395 8.858910 39 H 8.540202 7.240229 6.881403 7.045742 7.166028 40 H 6.785559 5.114584 4.578963 4.582309 4.737111 41 H 3.852733 3.801176 2.722401 3.875240 3.838501 42 H 5.321137 6.093245 5.431090 6.189598 6.110984 43 H 4.874655 5.049287 4.694473 5.099544 5.381285 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403091 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217556 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423896 7.311292 28 C 6.129577 8.516498 7.877231 11.756439 8.695975 29 C 6.577051 8.976824 8.524915 12.813361 9.496712 30 C 5.864424 8.200837 7.933888 12.644178 9.045524 31 C 4.513502 6.829043 6.574370 11.408200 7.713342 32 H 6.750063 7.912171 7.014556 8.774514 7.084405 33 H 5.677942 7.566258 7.154218 11.183175 8.003302 34 H 2.417685 4.136962 3.113550 7.022923 3.710319 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747042 2.727876 4.584582 2.163027 38 H 6.862695 5.078104 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631273 2.673415 3.409659 40 H 3.766228 4.026578 2.681055 4.593855 2.152746 41 H 4.889912 7.112158 6.239022 9.652583 6.843386 42 H 7.644923 10.048370 9.604957 13.828766 10.569446 43 H 6.509402 8.763862 8.638425 13.543821 9.826003 44 H 3.362189 5.082788 4.954845 9.800179 6.064188 45 H 2.556703 3.870130 3.483909 8.044568 4.413733 46 H 2.756316 4.798902 4.170231 8.520038 5.051935 47 H 2.703365 4.533286 4.421760 9.433926 5.597708 48 H 3.435156 5.727180 5.397663 10.191033 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969125 9.001196 8.951522 7.851818 6.651571 27 C 8.629575 9.523756 9.272714 8.061655 6.992807 28 C 10.015880 10.908190 10.631945 9.400235 8.358343 29 C 10.781463 11.774887 11.625482 10.447697 9.322475 30 C 10.267531 11.364181 11.378695 10.293610 9.075455 31 C 8.911663 10.034846 10.111946 9.078067 7.825090 32 H 7.842152 8.271944 7.995022 7.246027 6.760636 33 H 9.008446 9.964267 10.021281 9.128916 8.081798 34 H 5.033253 5.923272 5.770245 4.663025 3.473506 35 H 6.797714 8.063963 8.383911 7.524652 6.151383 36 H 2.939981 4.261402 5.278702 5.289907 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177808 8.955686 8.572883 7.310723 6.345550 42 H 11.860107 12.841117 12.662305 11.464765 10.363034 43 H 11.002490 12.152006 12.249439 11.209530 9.957845 44 H 7.009830 8.164819 8.485271 7.726523 6.498000 45 H 5.332667 6.430651 6.739302 6.041349 4.860200 46 H 6.416355 7.395327 7.257580 6.091038 4.863678 47 H 6.811943 7.961175 8.093210 7.110818 5.799056 48 H 7.819024 8.911513 8.890391 7.765930 6.489637 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515591 5.422686 6.202813 6.990149 7.062973 33 H 3.023754 3.494104 3.862148 3.852096 3.419341 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271915 8.291042 9.587808 10.018604 9.198268 37 H 8.272814 9.075213 10.448446 11.099826 10.460958 38 H 9.976793 10.542744 11.928103 12.766004 12.310988 39 H 8.078130 8.101687 9.384566 10.524638 10.513312 40 H 5.842197 6.070958 7.414481 8.425340 8.267211 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685966 4.787277 5.492700 5.259217 47 H 4.009713 4.749345 5.680523 6.003730 5.435138 48 H 2.665282 3.207412 3.967534 4.284918 3.887970 31 32 33 34 35 31 C 0.000000 32 H 6.375210 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969358 4.922950 0.000000 35 H 2.821326 7.100269 4.720829 3.481762 0.000000 36 H 7.828064 8.716040 8.491585 5.176622 5.218849 37 H 9.081380 8.303351 9.184861 5.562231 6.814861 38 H 10.966954 9.020304 10.801447 6.945576 8.936776 39 H 9.376432 7.299161 9.407937 4.962588 8.061072 40 H 7.075015 6.415146 7.504609 2.705072 5.604127 41 H 3.371173 5.063759 4.074933 3.175280 4.530898 42 H 3.392059 7.749064 4.614314 6.934011 6.070670 43 H 2.137670 7.868334 3.948381 6.553170 4.571866 44 H 2.794453 5.162732 2.689580 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551382 3.053847 46 H 4.260979 7.304635 6.152231 2.619817 3.063715 47 H 4.434543 8.526435 6.747286 3.867970 2.518158 48 H 3.081187 7.766449 5.620254 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324951 0.000000 38 H 4.727221 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734807 9.995700 7.248870 5.381756 42 H 11.086741 12.184359 13.836682 11.499566 9.446321 43 H 9.712738 11.112605 13.068036 11.481104 9.189817 44 H 5.968984 7.012507 8.966033 8.252801 6.073935 45 H 4.769151 5.426122 7.242939 6.626436 4.572969 46 H 5.815110 6.862373 8.426552 6.310626 3.969438 47 H 5.433246 7.012693 8.901426 7.516263 5.117752 48 H 6.732372 8.112311 9.908608 8.019866 5.635953 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524194 6.456854 6.094371 4.759445 4.398747 47 H 4.917299 6.927239 6.016208 4.914886 4.843466 48 H 3.562546 5.190043 4.588582 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595955092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051980730 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 2431 2171. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2792 2673. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000322 -0.000003072 -0.000001929 2 9 -0.000000494 -0.000001506 -0.000000881 3 9 0.000002216 0.000002849 0.000001368 4 8 0.000000651 0.000000802 0.000000430 5 7 -0.000002015 0.000000718 0.000001043 6 7 -0.000002352 0.000001427 0.000001344 7 7 -0.000002790 0.000002289 0.000002074 8 7 0.000000445 -0.000000964 -0.000000680 9 7 0.000000057 0.000001732 0.000001145 10 6 -0.000002758 0.000002286 0.000002188 11 6 -0.000002498 0.000001085 0.000001236 12 6 -0.000001351 -0.000000203 0.000000114 13 6 0.000000088 -0.000000143 -0.000000101 14 6 0.000000831 -0.000001189 -0.000001072 15 6 0.000002314 -0.000001116 -0.000001268 16 6 0.000000413 -0.000001737 -0.000001070 17 6 -0.000000344 -0.000002693 -0.000001648 18 6 -0.000000002 -0.000001471 -0.000001035 19 6 -0.000000036 0.000001258 0.000000724 20 6 -0.000000029 -0.000000778 -0.000000600 21 6 -0.000000774 -0.000001266 -0.000000596 22 6 -0.000000778 -0.000000591 -0.000000206 23 6 0.000000118 0.000000465 0.000000344 24 6 0.000000752 0.000000985 0.000000510 25 6 0.000000749 0.000000342 0.000000013 26 6 0.000000564 0.000000269 0.000000020 27 6 0.000001164 0.000001388 0.000000705 28 6 0.000001554 0.000001787 0.000000754 29 6 0.000001173 0.000001066 0.000000441 30 6 0.000000474 -0.000000055 -0.000000086 31 6 0.000000276 -0.000000443 -0.000000391 32 1 -0.000003019 0.000003060 0.000002694 33 1 -0.000002279 0.000000812 0.000001013 34 1 0.000000560 0.000000492 0.000000111 35 1 0.000000390 -0.000001967 -0.000001359 36 1 -0.000000781 -0.000003296 -0.000001993 37 1 -0.000001379 -0.000002119 -0.000001056 38 1 -0.000001342 -0.000000945 -0.000000309 39 1 0.000001351 0.000001858 0.000000890 40 1 0.000001330 0.000000663 0.000000162 41 1 0.000001514 0.000001972 0.000000956 42 1 0.000001463 0.000001388 0.000000568 43 1 0.000000222 -0.000000644 -0.000000463 44 1 -0.000001836 -0.000001036 -0.000000194 45 1 -0.000001727 -0.000000674 -0.000000088 46 1 0.000002781 -0.000000362 -0.000000846 47 1 0.000002793 -0.000001869 -0.000001837 48 1 0.000002667 -0.000000854 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001388 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 0.000000033 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= 1.05D-10 DEPred=-7.88D-12 R=-1.33D+01 Trust test=-1.33D+01 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.23965971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-7.899559D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981728 6.703366 2 9 0 -2.019126 10.795482 2.824706 3 9 0 2.458108 9.483321 0.049523 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084609 11.154930 5.098721 6 7 0 2.103596 10.869121 5.935405 7 7 0 2.711650 12.476440 4.463107 8 7 0 -0.528919 7.361616 6.475423 9 7 0 3.815434 4.270358 11.915542 10 6 0 3.051749 11.688495 5.515758 11 6 0 1.465381 12.105471 4.226603 12 6 0 -0.144991 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320203 4.370315 15 6 0 -1.375313 7.097885 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295844 8.059984 18 6 0 -0.887850 7.036261 7.763465 19 6 0 3.017120 4.742022 11.213143 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089558 6.420082 10.051925 22 6 0 0.857726 5.856844 10.892158 23 6 0 2.035655 5.320761 10.350528 24 6 0 2.253395 5.355777 8.965937 25 6 0 1.296614 5.918287 8.134725 26 6 0 0.059697 9.645614 2.766267 27 6 0 1.200297 9.326767 2.029629 28 6 0 1.345772 9.805286 0.735363 29 6 0 0.387843 10.604195 0.126931 30 6 0 -0.755478 10.928776 0.851345 31 6 0 -0.898597 10.448954 2.144232 32 1 0 4.022041 11.722463 5.992464 33 1 0 0.810996 12.491640 3.458161 34 1 0 0.855568 7.946883 5.349865 35 1 0 -2.243422 8.954074 4.123288 36 1 0 -2.739601 7.103069 8.977560 37 1 0 -0.985856 6.854416 10.483509 38 1 0 0.697911 5.836679 11.965257 39 1 0 3.166194 4.940362 8.551266 40 1 0 1.456547 5.940824 7.062121 41 1 0 1.970597 8.710537 2.476549 42 1 0 0.536251 10.961488 -0.886375 43 1 0 -1.537083 11.549959 0.426745 44 1 0 -0.973299 11.057949 4.870498 45 1 0 -0.280341 10.077085 6.175392 46 1 0 -0.495811 6.482835 3.648752 47 1 0 -2.271329 6.491208 3.599232 48 1 0 -1.345529 7.410962 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412414 3.864390 5.493193 2.824617 0.000000 6 N 5.910256 5.165143 6.057204 3.048401 1.349096 7 N 7.602416 5.281119 5.338798 4.407883 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346034 9 N 9.345299 12.619929 13.031490 8.923525 10.065972 10 C 7.191937 5.809733 5.924097 3.986392 2.080445 11 C 6.560654 3.977835 5.030823 3.744482 1.345030 12 C 4.052734 3.006708 5.793420 2.422942 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744723 3.804173 5.649429 2.945058 5.024436 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299910 9.521807 4.943127 5.870294 18 C 2.541923 6.308951 8.757193 4.029347 5.287239 19 C 8.184716 11.505391 12.141615 7.890483 9.068966 20 C 3.980243 7.582668 9.428238 4.687317 5.980282 21 C 4.700862 8.666028 10.766711 6.000072 6.952099 22 C 6.075454 9.886869 11.544491 6.878656 7.853986 23 C 6.760071 10.151443 11.118277 6.680707 7.907180 24 C 6.290421 9.249840 9.827561 5.533092 7.067644 25 C 4.973109 7.935833 8.912296 4.403709 6.056789 26 C 5.254105 2.376366 3.627589 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574782 29 C 7.847050 3.620508 2.355493 4.945423 5.050493 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592080 1.355991 4.072803 3.683832 3.627742 32 H 7.984312 6.884016 6.540503 4.705182 3.122399 33 H 6.735185 3.359733 4.835471 4.234689 2.133798 34 H 4.082473 4.770199 5.746511 0.978423 3.226003 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211838 10.601492 6.004570 6.788782 37 H 4.427232 8.675073 11.297791 6.503518 7.195637 38 H 6.777358 10.748101 12.584951 7.897619 8.693828 39 H 7.115856 9.693474 9.665376 5.728340 7.407693 40 H 4.910989 7.321454 7.920160 3.569718 5.583921 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013276 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112572 2.312554 6.123381 3.364487 2.072794 45 H 3.470339 3.842728 6.736314 2.720302 2.045497 46 H 4.222266 4.647414 5.539224 2.601402 5.140876 47 H 3.518839 4.380670 6.627272 3.931908 5.938105 48 H 4.645733 3.477143 4.927385 3.335228 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380606 0.000000 9 N 9.068413 11.139880 7.617361 0.000000 10 C 1.321541 1.358160 5.697721 9.826963 0.000000 11 C 2.203607 1.321642 5.615922 11.226377 2.086229 12 C 2.429331 3.594723 3.342535 9.958030 3.465685 13 C 3.269804 4.340612 2.936964 9.934408 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831416 3.157242 10.328864 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984671 7.994716 2.304952 7.760336 7.305166 18 C 5.194360 7.310562 1.376132 6.856446 6.497377 19 C 8.138206 10.270225 6.471682 1.163244 8.984146 20 C 5.559812 7.790015 2.454844 5.389724 6.779432 21 C 6.445899 8.704087 3.724365 4.831495 7.628945 22 C 7.158527 9.412161 4.867718 3.508887 8.229676 23 C 7.090996 9.290987 5.075290 2.592341 8.059496 24 C 6.293134 8.437377 4.238788 3.509740 7.255648 25 C 5.477133 7.648037 2.858156 4.832670 6.575316 26 C 3.964584 4.233875 4.395561 11.256473 4.548125 27 C 4.295334 4.257516 5.159175 11.407782 4.599862 28 C 5.361574 4.785055 6.514159 12.717353 5.413779 29 C 6.062373 5.263820 7.187358 13.814385 6.108318 30 C 5.833141 5.240331 6.663799 13.698330 6.068682 31 C 4.854142 4.745710 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321508 9.521523 1.081604 33 H 3.231117 2.150031 6.100523 12.171418 3.146382 34 H 3.231084 4.974763 1.877824 8.086146 4.341703 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847950 8.886481 3.348829 7.721688 8.157815 37 H 6.807923 9.029061 4.065808 5.637416 8.021790 38 H 7.978755 10.218798 5.828278 3.489238 9.021105 39 H 6.566736 8.585577 4.881133 3.491242 7.400317 40 H 5.096692 7.144539 2.510964 5.648938 6.162112 41 H 4.079321 4.321759 4.904912 10.593073 4.390206 42 H 7.000128 5.970293 8.263760 14.812608 6.916905 43 H 6.638027 5.933153 7.425975 14.616240 6.853803 44 H 3.261436 3.969500 4.054150 10.892016 4.124919 45 H 2.523503 4.200100 2.743279 9.134702 3.759599 46 H 5.587952 6.846480 2.960307 9.582365 6.570372 47 H 6.615421 7.835775 3.473626 10.542385 7.682449 48 H 6.030454 6.810518 4.158382 11.272828 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160558 4.732105 4.781804 3.914735 4.692340 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268399 8.882168 8.852263 8.889932 9.229544 20 C 7.312350 5.297715 5.226337 4.916486 5.464770 21 C 8.287090 6.321780 6.462873 6.129972 6.764716 22 C 9.156648 7.397742 7.523700 7.324269 7.872980 23 C 9.157508 7.596264 7.556290 7.515289 7.904202 24 C 8.284964 6.770648 6.533830 6.570067 6.832348 25 C 7.320051 5.580436 5.284996 5.210182 5.524697 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631827 3.688567 28 C 4.182573 4.690997 3.804189 4.784422 4.698675 29 C 4.496914 5.048155 4.346782 5.135736 5.139440 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559313 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820027 34 H 4.350568 2.660071 1.921381 2.476193 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079449 5.685585 5.840668 4.953335 5.698097 37 H 8.528248 6.466948 6.754121 6.299304 7.053278 38 H 9.988670 8.252640 8.483759 8.258400 8.858908 39 H 8.540156 7.240203 6.881387 7.045739 7.166037 40 H 6.785508 5.114550 4.578940 4.582304 4.737123 41 H 3.852728 3.801178 2.722401 3.875237 3.838495 42 H 5.321140 6.093248 5.431090 6.189596 6.110978 43 H 4.874659 5.049288 4.694473 5.099544 5.381283 44 H 2.731128 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410330 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760358 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496713 30 C 5.864424 8.200839 7.933890 12.644180 9.045526 31 C 4.513503 6.829046 6.574372 11.408202 7.713344 32 H 6.750061 7.912173 7.014554 8.774504 7.084400 33 H 5.677943 7.566268 7.154221 11.183171 8.003303 34 H 2.417685 4.136965 3.113552 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824539 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026583 2.681057 4.593854 2.152746 41 H 4.889910 7.112157 6.239023 9.652585 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763864 8.638427 13.543823 9.826005 44 H 3.362192 5.082796 4.954850 9.800180 6.064191 45 H 2.556704 3.870138 3.483914 8.044568 4.413736 46 H 2.756317 4.798900 4.170232 8.520043 5.051937 47 H 2.703363 4.533279 4.421757 9.433927 5.597706 48 H 3.435156 5.727177 5.397663 10.191037 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969137 9.001207 8.951524 7.851810 6.651561 27 C 8.629587 9.523767 9.272716 8.061646 6.992797 28 C 10.015892 10.908201 10.631947 9.400226 8.358333 29 C 10.781475 11.774899 11.625485 10.447689 9.322465 30 C 10.267544 11.364192 11.378697 10.293602 9.075446 31 C 8.911676 10.034857 10.111948 9.078060 7.825082 32 H 7.842175 8.271963 7.995013 7.245988 6.760598 33 H 9.008470 9.964287 10.021278 9.128891 8.081772 34 H 5.033265 5.923283 5.770247 4.663017 3.473495 35 H 6.797718 8.063966 8.383912 7.524650 6.151380 36 H 2.939976 4.261399 5.278705 5.289913 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177820 8.955697 8.572885 7.310714 6.345539 42 H 11.860119 12.841129 12.662307 11.464756 10.363024 43 H 11.002502 12.152017 12.249441 11.209523 9.957836 44 H 7.009850 8.164835 8.485273 7.726509 6.497985 45 H 5.332689 6.430669 6.739303 6.041334 4.860182 46 H 6.416354 7.395327 7.257585 6.091047 4.863688 47 H 6.811933 7.961167 8.093210 7.110826 5.799065 48 H 7.819024 8.911514 8.890395 7.765937 6.489643 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515597 5.422698 6.202828 6.990164 7.062983 33 H 3.023745 3.494093 3.862139 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271917 8.291042 9.587808 10.018604 9.198270 37 H 8.272835 9.075234 10.448467 11.099847 10.460979 38 H 9.976809 10.542761 11.928121 12.766021 12.311005 39 H 8.078114 8.101669 9.384549 10.524621 10.513297 40 H 5.842176 6.070935 7.414459 8.425320 8.267192 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027124 45 H 3.453105 4.465716 5.684367 6.108044 5.412635 46 H 3.330246 3.685959 4.787269 5.492693 5.259212 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967528 4.284913 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375217 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969354 4.922941 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828066 8.716043 8.491596 5.176625 5.218848 37 H 9.081402 8.303396 9.184905 5.562250 6.814869 38 H 10.966971 9.020341 10.801480 6.945591 8.936781 39 H 9.376417 7.299097 9.407894 4.962573 8.061068 40 H 7.074996 6.415081 7.504562 2.705045 5.604122 41 H 3.371173 5.063770 4.074921 3.175279 4.530896 42 H 3.392059 7.749080 4.614309 6.934010 6.070669 43 H 2.137670 7.868343 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568623 45 H 4.095214 4.609904 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152220 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620247 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324937 0.000000 38 H 4.727215 2.463014 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756825 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734827 9.995717 7.248852 5.381731 42 H 11.086742 12.184380 13.836699 11.499549 9.446301 43 H 9.712740 11.112626 13.068053 11.481089 9.189800 44 H 5.968992 7.012542 8.966059 8.252777 6.073906 45 H 4.769159 5.426160 7.242966 6.626409 4.572934 46 H 5.815108 6.862370 8.426550 6.310638 3.969454 47 H 5.433238 7.012677 8.901414 7.516277 5.117771 48 H 6.732368 8.112309 9.908607 8.019874 5.635963 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506313 0.000000 45 H 4.540442 7.163627 6.065946 1.773424 0.000000 46 H 3.524186 6.456847 6.094368 4.759446 4.398747 47 H 4.917293 6.927235 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594194363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050220114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2376. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3229 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2376. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000200 -0.000003105 -0.000001999 2 9 -0.000000453 -0.000001527 -0.000000887 3 9 0.000002204 0.000002866 0.000001360 4 8 0.000000623 0.000000791 0.000000336 5 7 -0.000002012 0.000000690 0.000000866 6 7 -0.000002306 0.000001475 0.000001420 7 7 -0.000002791 0.000002256 0.000002053 8 7 0.000000378 -0.000000917 -0.000000671 9 7 -0.000000009 0.000001793 0.000001084 10 6 -0.000002744 0.000002284 0.000002143 11 6 -0.000002412 0.000001228 0.000001436 12 6 -0.000001471 -0.000000450 0.000000079 13 6 0.000000220 -0.000000076 -0.000000141 14 6 0.000000738 -0.000001341 -0.000000963 15 6 0.000002388 -0.000001046 -0.000001193 16 6 0.000000405 -0.000001614 -0.000001203 17 6 -0.000000433 -0.000002668 -0.000001640 18 6 0.000000037 -0.000001496 -0.000000999 19 6 0.000000279 0.000001035 0.000000988 20 6 -0.000000004 -0.000000833 -0.000000435 21 6 -0.000000779 -0.000001200 -0.000000745 22 6 -0.000000823 -0.000000542 -0.000000190 23 6 -0.000000123 0.000000603 0.000000288 24 6 0.000000768 0.000000979 0.000000294 25 6 0.000000679 0.000000315 0.000000046 26 6 0.000000514 0.000000293 0.000000085 27 6 0.000001257 0.000001417 0.000000603 28 6 0.000001532 0.000001750 0.000000882 29 6 0.000001206 0.000001080 0.000000404 30 6 0.000000530 -0.000000051 -0.000000185 31 6 0.000000163 -0.000000431 -0.000000243 32 1 -0.000003042 0.000003077 0.000002655 33 1 -0.000002291 0.000000789 0.000001026 34 1 0.000000558 0.000000447 0.000000237 35 1 0.000000361 -0.000001948 -0.000001358 36 1 -0.000000718 -0.000003328 -0.000001984 37 1 -0.000001357 -0.000002078 -0.000001057 38 1 -0.000001309 -0.000000927 -0.000000280 39 1 0.000001370 0.000001803 0.000000906 40 1 0.000001315 0.000000644 0.000000130 41 1 0.000001501 0.000001981 0.000000939 42 1 0.000001450 0.000001391 0.000000583 43 1 0.000000210 -0.000000640 -0.000000475 44 1 -0.000001851 -0.000000994 -0.000000290 45 1 -0.000001740 -0.000000651 -0.000000029 46 1 0.000002745 -0.000000368 -0.000000864 47 1 0.000002772 -0.000001896 -0.000001855 48 1 0.000002666 -0.000000860 -0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000038 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= -4.41D-11 DEPred=-7.90D-12 R= 5.58D+00 Trust test= 5.58D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.64351434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 -0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94219 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 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-0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-9.125511D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995846 7.981727 6.703364 2 9 0 -2.019128 10.795473 2.824704 3 9 0 2.458119 9.483338 0.049531 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084602 11.154929 5.098723 6 7 0 2.103592 10.869119 5.935402 7 7 0 2.711636 12.476451 4.463114 8 7 0 -0.528919 7.361611 6.475420 9 7 0 3.815433 4.270356 11.915540 10 6 0 3.051741 11.688499 5.515758 11 6 0 1.465368 12.105479 4.226612 12 6 0 -0.144995 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387787 8.320197 4.370311 15 6 0 -1.375308 7.097879 3.445198 16 6 0 -1.519083 7.872598 5.797874 17 6 0 -2.201533 7.295846 8.059983 18 6 0 -0.887849 7.036260 7.763463 19 6 0 3.017119 4.742019 11.213141 20 6 0 0.112479 6.452949 8.663843 21 6 0 -0.089541 6.420115 10.051926 22 6 0 0.857743 5.856877 10.892159 23 6 0 2.035654 5.320760 10.350526 24 6 0 2.253378 5.355741 8.965931 25 6 0 1.296598 5.918253 8.134719 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200303 9.326773 2.029632 28 6 0 1.345780 9.805296 0.735369 29 6 0 0.387849 10.604203 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898597 10.448952 2.144232 32 1 0 4.022034 11.722468 5.992462 33 1 0 0.810979 12.491651 3.458175 34 1 0 0.855569 7.946880 5.349864 35 1 0 -2.243422 8.954066 4.123283 36 1 0 -2.739597 7.103072 8.977561 37 1 0 -0.985825 6.854478 10.483511 38 1 0 0.697941 5.836739 11.965261 39 1 0 3.166164 4.940300 8.551258 40 1 0 1.456518 5.940765 7.062113 41 1 0 1.970604 8.710545 2.476553 42 1 0 0.536259 10.961499 -0.886370 43 1 0 -1.537081 11.549958 0.426746 44 1 0 -0.973304 11.057942 4.870496 45 1 0 -0.280346 10.077080 6.175392 46 1 0 -0.495807 6.482829 3.648752 47 1 0 -2.271324 6.491201 3.599225 48 1 0 -1.345521 7.410956 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623638 4.241397 4.795003 0.000000 5 N 5.412407 3.864390 5.493187 2.824620 0.000000 6 N 5.910251 5.165142 6.057190 3.048398 1.349096 7 N 7.602409 5.281118 5.338793 4.407890 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346034 9 N 9.345298 12.619928 13.031487 8.923523 10.065972 10 C 7.191932 5.809732 5.924083 3.986394 2.080445 11 C 6.560645 3.977836 5.030823 3.744491 1.345030 12 C 4.052727 3.006708 5.793417 2.422943 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744727 3.804172 5.649436 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247550 17 C 1.715163 6.299906 9.521807 4.943125 5.870287 18 C 2.541923 6.308948 8.757193 4.029344 5.287234 19 C 8.184715 11.505389 12.141613 7.890481 9.068966 20 C 3.980243 7.582666 9.428237 4.687315 5.980278 21 C 4.700863 8.666014 10.766699 6.000058 6.952071 22 C 6.075455 9.886858 11.544480 6.878644 7.853963 23 C 6.760069 10.151441 11.118275 6.680705 7.907179 24 C 6.290419 9.249847 9.827571 5.533101 7.067667 25 C 4.973106 7.935842 8.912308 4.403721 6.056814 26 C 5.254103 2.376366 3.627590 2.356926 2.961218 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574776 29 C 7.847050 3.620508 2.355493 4.945424 5.050488 30 C 6.924628 2.347068 3.613778 4.796094 4.634354 31 C 5.592078 1.355991 4.072803 3.683832 3.627740 32 H 7.984308 6.884014 6.540486 4.705182 3.122399 33 H 6.735175 3.359734 4.835480 4.234699 2.133798 34 H 4.082471 4.770200 5.746512 0.978423 3.226005 35 H 2.858041 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211835 10.601492 6.004567 6.788773 37 H 4.427233 8.675050 11.297769 6.503495 7.195589 38 H 6.777360 10.748083 12.584932 7.897602 8.693791 39 H 7.115853 9.693489 9.665396 5.728359 7.407733 40 H 4.910985 7.321471 7.920185 3.569747 5.583970 41 H 6.562220 4.515097 2.593322 2.247236 3.692666 42 H 8.885880 4.508840 2.598926 5.990174 6.013271 43 H 7.365881 2.559652 4.513849 5.766150 5.371837 44 H 4.112564 2.312554 6.123377 3.364487 2.072793 45 H 3.470331 3.842729 6.736312 2.720304 2.045498 46 H 4.222268 4.647414 5.539234 2.601402 5.140878 47 H 3.518846 4.380667 6.627280 3.931908 5.938105 48 H 4.645737 3.477142 4.927392 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380608 0.000000 9 N 9.068414 11.139885 7.617360 0.000000 10 C 1.321541 1.358160 5.697723 9.826967 0.000000 11 C 2.203606 1.321642 5.615924 11.226379 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269801 4.340615 2.936963 9.934406 4.233513 14 C 4.597417 5.838522 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157241 10.328862 6.705205 16 C 4.703384 6.393436 1.304071 8.880262 5.960966 17 C 5.984666 7.994708 2.304952 7.760335 7.305160 18 C 5.194356 7.310560 1.376132 6.856445 6.497375 19 C 8.138207 10.270230 6.471681 1.163244 8.984150 20 C 5.559810 7.790015 2.454844 5.389723 6.779431 21 C 6.445870 8.704058 3.724361 4.831496 7.628915 22 C 7.158502 9.412136 4.867715 3.508888 8.229650 23 C 7.090996 9.290990 5.075289 2.592341 8.059499 24 C 6.293161 8.437409 4.238790 3.509740 7.255680 25 C 5.477162 7.648070 2.858159 4.832671 6.575350 26 C 3.964579 4.233876 4.395560 11.256471 4.548121 27 C 4.295323 4.257515 5.159176 11.407780 4.599853 28 C 5.361562 4.785052 6.514160 12.717350 5.413768 29 C 6.062363 5.263815 7.187358 13.814382 6.108309 30 C 5.833134 5.240327 6.663798 13.698328 6.068675 31 C 4.854137 4.745709 5.331746 12.485015 5.339367 32 H 2.100447 2.150474 6.321511 9.521529 1.081604 33 H 3.231117 2.150031 6.100525 12.171421 3.146382 34 H 3.231083 4.974770 1.877823 8.086144 4.341706 35 H 5.084067 6.088948 3.317827 10.925481 6.120038 36 H 6.847943 8.886472 3.348828 7.721686 8.157808 37 H 6.807873 9.029008 4.065802 5.637417 8.021737 38 H 7.978715 10.218755 5.828274 3.489238 9.021062 39 H 6.566784 8.585633 4.881136 3.491242 7.400375 40 H 5.096749 7.144600 2.510970 5.648939 6.162175 41 H 4.079309 4.321759 4.904913 10.593071 4.390198 42 H 7.000117 5.970287 8.263761 14.812606 6.916894 43 H 6.638022 5.933149 7.425974 14.616238 6.853797 44 H 3.261437 3.969498 4.054149 10.892015 4.124919 45 H 2.523506 4.200100 2.743279 9.134701 3.759601 46 H 5.587950 6.846487 2.960305 9.582360 6.570374 47 H 6.615420 7.835778 3.473627 10.542384 7.682450 48 H 6.030449 6.810521 4.158380 11.272824 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412309 2.952890 2.505848 1.501838 2.481118 17 C 7.160549 4.732098 4.781801 3.914735 4.692343 18 C 6.613920 4.330549 4.227247 3.662227 4.346128 19 C 10.268401 8.882167 8.852262 8.889931 9.229541 20 C 7.312348 5.297711 5.226334 4.916486 5.464769 21 C 8.287062 6.321757 6.462859 6.129967 6.764718 22 C 9.156624 7.397722 7.523688 7.324265 7.872981 23 C 9.157509 7.596262 7.556288 7.515287 7.904200 24 C 8.284991 6.770663 6.533839 6.570069 6.832342 25 C 7.320079 5.580454 5.285007 5.210185 5.524691 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688572 28 C 4.182574 4.690994 3.804189 4.784424 4.698681 29 C 4.496913 5.048153 4.346782 5.135738 5.139445 30 C 4.208229 4.366491 3.844374 4.425791 4.667766 31 C 3.559314 3.092207 2.557135 3.118707 3.626218 32 H 3.130729 4.452781 5.157873 6.593405 7.550276 33 H 1.080671 2.848672 3.522509 4.802874 5.820034 34 H 4.350575 2.660072 1.921381 2.476194 3.053746 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079439 5.685577 5.840665 4.953336 5.698101 37 H 8.528197 6.466908 6.754097 6.299295 7.053283 38 H 9.988631 8.252611 8.483742 8.258395 8.858911 39 H 8.540203 7.240230 6.881404 7.045743 7.166028 40 H 6.785561 5.114586 4.578965 4.582310 4.737111 41 H 3.852732 3.801176 2.722401 3.875240 3.838501 42 H 5.321139 6.093245 5.431090 6.189598 6.110984 43 H 4.874657 5.049287 4.694473 5.099544 5.381285 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717017 3.032367 2.500799 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759971 2.451512 2.424577 25 C 4.148297 3.760355 2.481850 3.717580 1.402858 26 C 3.850555 6.217556 5.716514 10.204962 6.706512 27 C 4.869222 7.215419 6.517948 10.423897 7.311291 28 C 6.129577 8.516498 7.877231 11.756439 8.695975 29 C 6.577051 8.976824 8.524915 12.813361 9.496712 30 C 5.864424 8.200837 7.933888 12.644179 9.045524 31 C 4.513502 6.829043 6.574370 11.408200 7.713342 32 H 6.750062 7.912168 7.014552 8.774509 7.084401 33 H 5.677942 7.566258 7.154217 11.183173 8.003300 34 H 2.417685 4.136962 3.113550 7.022923 3.710319 35 H 2.120965 4.271891 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824534 2.747042 2.727876 4.584583 2.163027 38 H 6.862695 5.078104 4.648515 2.672579 3.409082 39 H 6.175033 5.882356 4.631273 2.673416 3.409659 40 H 3.766229 4.026577 2.681055 4.593855 2.152745 41 H 4.889912 7.112158 6.239022 9.652583 6.843386 42 H 7.644923 10.048370 9.604957 13.828766 10.569446 43 H 6.509402 8.763862 8.638425 13.543821 9.826002 44 H 3.362190 5.082789 4.954845 9.800179 6.064188 45 H 2.556702 3.870129 3.483908 8.044568 4.413732 46 H 2.756316 4.798902 4.170231 8.520039 5.051935 47 H 2.703365 4.533287 4.421761 9.433928 5.597708 48 H 3.435156 5.727180 5.397663 10.191034 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430904 1.402046 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969124 9.001195 8.951522 7.851819 6.651572 27 C 8.629574 9.523755 9.272714 8.061656 6.992808 28 C 10.015879 10.908189 10.631945 9.400236 8.358344 29 C 10.781462 11.774886 11.625482 10.447698 9.322476 30 C 10.267530 11.364180 11.378695 10.293611 9.075455 31 C 8.911662 10.034845 10.111946 9.078068 7.825091 32 H 7.842145 8.271936 7.995017 7.246024 6.760634 33 H 9.008443 9.964263 10.021279 9.128916 8.081798 34 H 5.033252 5.923272 5.770245 4.663026 3.473507 35 H 6.797714 8.063962 8.383911 7.524652 6.151383 36 H 2.939981 4.261401 5.278702 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412730 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177807 8.955686 8.572883 7.310724 6.345551 42 H 11.860106 12.841116 12.662305 11.464766 10.363035 43 H 11.002488 12.152005 12.249439 11.209531 9.957846 44 H 7.009828 8.164817 8.485271 7.726524 6.498001 45 H 5.332665 6.430649 6.739302 6.041350 4.860201 46 H 6.416356 7.395327 7.257581 6.091038 4.863678 47 H 6.811944 7.961176 8.093211 7.110818 5.799056 48 H 7.819024 8.911513 8.890392 7.765931 6.489637 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422687 6.202815 6.990151 7.062975 33 H 3.023754 3.494104 3.862148 3.852097 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271915 8.291042 9.587808 10.018604 9.198268 37 H 8.272812 9.075211 10.448444 11.099823 10.460955 38 H 9.976791 10.542742 11.928102 12.766003 12.310986 39 H 8.078132 8.101689 9.384568 10.524640 10.513314 40 H 5.842199 6.070960 7.414483 8.425342 8.267213 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903728 4.955803 4.027121 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685967 4.787278 5.492700 5.259217 47 H 4.009713 4.749345 5.680523 6.003731 5.435138 48 H 2.665282 3.207412 3.967534 4.284918 3.887970 31 32 33 34 35 31 C 0.000000 32 H 6.375212 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969356 4.922949 0.000000 35 H 2.821326 7.100269 4.720831 3.481762 0.000000 36 H 7.828064 8.716037 8.491584 5.176622 5.218849 37 H 9.081378 8.303343 9.184856 5.562230 6.814860 38 H 10.966953 9.020295 10.801442 6.945575 8.936776 39 H 9.376434 7.299161 9.407938 4.962589 8.061073 40 H 7.075017 6.415147 7.504612 2.705075 5.604128 41 H 3.371173 5.063759 4.074932 3.175280 4.530898 42 H 3.392059 7.749066 4.614315 6.934011 6.070670 43 H 2.137670 7.868336 3.948383 6.553170 4.571866 44 H 2.794453 5.162732 2.689580 3.640506 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053846 46 H 4.260979 7.304634 6.152231 2.619818 3.063715 47 H 4.434543 8.526435 6.747287 3.867971 2.518158 48 H 3.081187 7.766449 5.620256 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324952 0.000000 38 H 4.727221 2.463015 0.000000 39 H 6.303755 4.963536 4.307103 0.000000 40 H 4.756814 4.301845 4.962572 2.478180 0.000000 41 H 8.187372 8.734806 9.995699 7.248872 5.381758 42 H 11.086741 12.184357 13.836680 11.499568 9.446323 43 H 9.712738 11.112603 13.068034 11.481106 9.189819 44 H 5.968985 7.012504 8.966031 8.252803 6.073938 45 H 4.769150 5.426118 7.242936 6.626438 4.572972 46 H 5.815110 6.862374 8.426553 6.310626 3.969438 47 H 5.433246 7.012694 8.901428 7.516262 5.117751 48 H 6.732372 8.112311 9.908608 8.019866 5.635954 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952276 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524195 6.456855 6.094372 4.759446 4.398747 47 H 4.917299 6.927240 6.016208 4.914887 4.843465 48 H 3.562547 5.190043 4.588582 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596273781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052299425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1095 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000286 -0.000003079 -0.000001932 2 9 -0.000000502 -0.000001503 -0.000000876 3 9 0.000002204 0.000002850 0.000001378 4 8 0.000000665 0.000000801 0.000000423 5 7 -0.000002038 0.000000739 0.000001013 6 7 -0.000002299 0.000001396 0.000001410 7 7 -0.000002855 0.000002249 0.000002085 8 7 0.000000438 -0.000000955 -0.000000709 9 7 0.000000081 0.000001716 0.000001167 10 6 -0.000002754 0.000002320 0.000002153 11 6 -0.000002425 0.000001139 0.000001205 12 6 -0.000001381 -0.000000225 0.000000109 13 6 0.000000075 -0.000000167 -0.000000088 14 6 0.000000828 -0.000001190 -0.000001056 15 6 0.000002311 -0.000001116 -0.000001267 16 6 0.000000386 -0.000001709 -0.000001123 17 6 -0.000000344 -0.000002693 -0.000001640 18 6 -0.000000031 -0.000001479 -0.000000974 19 6 -0.000000150 0.000001327 0.000000623 20 6 -0.000000031 -0.000000778 -0.000000605 21 6 -0.000000734 -0.000001287 -0.000000564 22 6 -0.000000716 -0.000000622 -0.000000229 23 6 0.000000118 0.000000465 0.000000349 24 6 0.000000755 0.000000977 0.000000592 25 6 0.000000773 0.000000326 0.000000047 26 6 0.000000578 0.000000263 0.000000036 27 6 0.000001192 0.000001382 0.000000680 28 6 0.000001543 0.000001797 0.000000743 29 6 0.000001189 0.000001055 0.000000446 30 6 0.000000484 -0.000000053 -0.000000104 31 6 0.000000244 -0.000000420 -0.000000400 32 1 -0.000003038 0.000003056 0.000002689 33 1 -0.000002269 0.000000802 0.000001029 34 1 0.000000561 0.000000491 0.000000115 35 1 0.000000392 -0.000001968 -0.000001357 36 1 -0.000000781 -0.000003297 -0.000002000 37 1 -0.000001388 -0.000002116 -0.000001050 38 1 -0.000001341 -0.000000945 -0.000000336 39 1 0.000001336 0.000001867 0.000000895 40 1 0.000001336 0.000000665 0.000000139 41 1 0.000001516 0.000001970 0.000000958 42 1 0.000001461 0.000001386 0.000000576 43 1 0.000000221 -0.000000645 -0.000000460 44 1 -0.000001842 -0.000001031 -0.000000197 45 1 -0.000001730 -0.000000680 -0.000000067 46 1 0.000002785 -0.000000364 -0.000000846 47 1 0.000002797 -0.000001864 -0.000001836 48 1 0.000002667 -0.000000852 -0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001388 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 0.000000035 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= -6.82D-12 DEPred=-9.13D-12 R= 7.47D-01 Trust test= 7.47D-01 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.52058120D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -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 0.000019 0.000004 NO Predicted change in Energy=-8.957784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981728 6.703366 2 9 0 -2.019126 10.795482 2.824706 3 9 0 2.458108 9.483321 0.049523 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084609 11.154930 5.098721 6 7 0 2.103595 10.869122 5.935405 7 7 0 2.711650 12.476440 4.463107 8 7 0 -0.528919 7.361616 6.475423 9 7 0 3.815434 4.270358 11.915542 10 6 0 3.051749 11.688495 5.515758 11 6 0 1.465381 12.105472 4.226603 12 6 0 -0.144991 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320203 4.370315 15 6 0 -1.375312 7.097885 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201534 7.295845 8.059984 18 6 0 -0.887850 7.036261 7.763465 19 6 0 3.017120 4.742021 11.213143 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089558 6.420082 10.051925 22 6 0 0.857726 5.856844 10.892158 23 6 0 2.035655 5.320761 10.350528 24 6 0 2.253395 5.355776 8.965937 25 6 0 1.296614 5.918287 8.134725 26 6 0 0.059697 9.645614 2.766267 27 6 0 1.200297 9.326767 2.029629 28 6 0 1.345772 9.805286 0.735363 29 6 0 0.387843 10.604195 0.126931 30 6 0 -0.755478 10.928776 0.851344 31 6 0 -0.898597 10.448954 2.144232 32 1 0 4.022041 11.722463 5.992464 33 1 0 0.810996 12.491640 3.458161 34 1 0 0.855568 7.946883 5.349865 35 1 0 -2.243422 8.954074 4.123288 36 1 0 -2.739601 7.103069 8.977561 37 1 0 -0.985855 6.854416 10.483509 38 1 0 0.697911 5.836679 11.965257 39 1 0 3.166194 4.940362 8.551266 40 1 0 1.456547 5.940824 7.062121 41 1 0 1.970598 8.710537 2.476549 42 1 0 0.536251 10.961488 -0.886376 43 1 0 -1.537083 11.549959 0.426745 44 1 0 -0.973299 11.057949 4.870498 45 1 0 -0.280341 10.077085 6.175392 46 1 0 -0.495811 6.482835 3.648752 47 1 0 -2.271328 6.491208 3.599232 48 1 0 -1.345529 7.410962 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412413 3.864390 5.493193 2.824617 0.000000 6 N 5.910256 5.165143 6.057204 3.048401 1.349096 7 N 7.602416 5.281119 5.338798 4.407883 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346034 9 N 9.345299 12.619930 13.031490 8.923526 10.065972 10 C 7.191937 5.809733 5.924097 3.986392 2.080445 11 C 6.560653 3.977835 5.030823 3.744482 1.345030 12 C 4.052734 3.006708 5.793420 2.422942 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744723 3.804173 5.649429 2.945058 5.024436 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299910 9.521807 4.943127 5.870294 18 C 2.541923 6.308951 8.757193 4.029347 5.287239 19 C 8.184716 11.505391 12.141616 7.890484 9.068967 20 C 3.980243 7.582669 9.428238 4.687317 5.980282 21 C 4.700862 8.666028 10.766711 6.000072 6.952099 22 C 6.075454 9.886870 11.544491 6.878656 7.853986 23 C 6.760071 10.151443 11.118277 6.680708 7.907180 24 C 6.290421 9.249840 9.827561 5.533092 7.067645 25 C 4.973108 7.935834 8.912296 4.403709 6.056789 26 C 5.254105 2.376366 3.627589 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574782 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592080 1.355991 4.072803 3.683832 3.627742 32 H 7.984312 6.884016 6.540503 4.705182 3.122399 33 H 6.735185 3.359733 4.835471 4.234689 2.133798 34 H 4.082473 4.770199 5.746511 0.978423 3.226003 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211838 10.601492 6.004570 6.788782 37 H 4.427232 8.675073 11.297791 6.503518 7.195636 38 H 6.777358 10.748101 12.584951 7.897619 8.693828 39 H 7.115856 9.693475 9.665376 5.728340 7.407694 40 H 4.910989 7.321454 7.920160 3.569718 5.583922 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013276 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112571 2.312554 6.123382 3.364487 2.072794 45 H 3.470339 3.842728 6.736314 2.720302 2.045497 46 H 4.222266 4.647414 5.539224 2.601402 5.140876 47 H 3.518839 4.380670 6.627272 3.931908 5.938105 48 H 4.645733 3.477143 4.927385 3.335228 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380606 0.000000 9 N 9.068413 11.139880 7.617361 0.000000 10 C 1.321541 1.358160 5.697721 9.826964 0.000000 11 C 2.203607 1.321642 5.615923 11.226377 2.086229 12 C 2.429331 3.594722 3.342535 9.958031 3.465684 13 C 3.269804 4.340612 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831416 3.157242 10.328864 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984671 7.994716 2.304952 7.760336 7.305166 18 C 5.194360 7.310562 1.376132 6.856446 6.497377 19 C 8.138207 10.270226 6.471682 1.163244 8.984147 20 C 5.559812 7.790016 2.454844 5.389724 6.779433 21 C 6.445899 8.704087 3.724365 4.831495 7.628945 22 C 7.158527 9.412162 4.867717 3.508887 8.229676 23 C 7.090997 9.290988 5.075290 2.592341 8.059497 24 C 6.293134 8.437377 4.238788 3.509740 7.255648 25 C 5.477133 7.648038 2.858156 4.832671 6.575317 26 C 3.964584 4.233875 4.395561 11.256473 4.548125 27 C 4.295334 4.257516 5.159175 11.407782 4.599862 28 C 5.361574 4.785056 6.514159 12.717353 5.413779 29 C 6.062373 5.263820 7.187358 13.814385 6.108319 30 C 5.833141 5.240331 6.663799 13.698330 6.068682 31 C 4.854142 4.745710 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321509 9.521524 1.081604 33 H 3.231117 2.150031 6.100523 12.171419 3.146382 34 H 3.231084 4.974763 1.877824 8.086147 4.341703 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847950 8.886481 3.348829 7.721688 8.157815 37 H 6.807923 9.029061 4.065808 5.637416 8.021790 38 H 7.978755 10.218798 5.828278 3.489238 9.021105 39 H 6.566737 8.585578 4.881133 3.491243 7.400318 40 H 5.096693 7.144540 2.510964 5.648938 6.162113 41 H 4.079321 4.321759 4.904912 10.593074 4.390206 42 H 7.000128 5.970293 8.263761 14.812608 6.916905 43 H 6.638027 5.933153 7.425975 14.616240 6.853803 44 H 3.261435 3.969500 4.054150 10.892016 4.124919 45 H 2.523503 4.200100 2.743279 9.134702 3.759599 46 H 5.587952 6.846480 2.960307 9.582365 6.570372 47 H 6.615421 7.835775 3.473626 10.542385 7.682449 48 H 6.030454 6.810518 4.158382 11.272828 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160558 4.732105 4.781804 3.914735 4.692340 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268400 8.882169 8.852264 8.889932 9.229544 20 C 7.312350 5.297715 5.226337 4.916486 5.464770 21 C 8.287090 6.321780 6.462873 6.129972 6.764716 22 C 9.156648 7.397742 7.523700 7.324269 7.872980 23 C 9.157509 7.596265 7.556290 7.515289 7.904202 24 C 8.284964 6.770648 6.533830 6.570067 6.832348 25 C 7.320051 5.580436 5.284997 5.210182 5.524697 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631827 3.688567 28 C 4.182573 4.690997 3.804189 4.784422 4.698675 29 C 4.496914 5.048155 4.346782 5.135736 5.139440 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559313 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820026 34 H 4.350568 2.660071 1.921381 2.476193 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079449 5.685585 5.840668 4.953335 5.698097 37 H 8.528248 6.466947 6.754121 6.299304 7.053278 38 H 9.988670 8.252640 8.483759 8.258400 8.858908 39 H 8.540157 7.240203 6.881387 7.045739 7.166037 40 H 6.785508 5.114550 4.578941 4.582304 4.737122 41 H 3.852728 3.801178 2.722401 3.875237 3.838495 42 H 5.321140 6.093248 5.431090 6.189596 6.110978 43 H 4.874659 5.049288 4.694473 5.099544 5.381283 44 H 2.731128 1.090579 2.193337 2.813758 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410330 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760358 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496713 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574372 11.408202 7.713345 32 H 6.750061 7.912173 7.014554 8.774504 7.084401 33 H 5.677943 7.566267 7.154221 11.183171 8.003303 34 H 2.417685 4.136965 3.113552 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824539 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882360 4.631274 2.673416 3.409659 40 H 3.766226 4.026583 2.681057 4.593854 2.152746 41 H 4.889910 7.112157 6.239023 9.652585 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763864 8.638427 13.543823 9.826005 44 H 3.362192 5.082796 4.954850 9.800180 6.064191 45 H 2.556704 3.870138 3.483914 8.044569 4.413736 46 H 2.756317 4.798900 4.170232 8.520043 5.051937 47 H 2.703363 4.533279 4.421757 9.433927 5.597705 48 H 3.435156 5.727177 5.397663 10.191037 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969137 9.001207 8.951524 7.851810 6.651562 27 C 8.629587 9.523767 9.272716 8.061647 6.992797 28 C 10.015892 10.908201 10.631947 9.400226 8.358333 29 C 10.781475 11.774899 11.625485 10.447689 9.322465 30 C 10.267544 11.364192 11.378697 10.293603 9.075446 31 C 8.911676 10.034857 10.111948 9.078060 7.825082 32 H 7.842175 8.271963 7.995014 7.245989 6.760598 33 H 9.008470 9.964287 10.021278 9.128892 8.081773 34 H 5.033265 5.923283 5.770248 4.663017 3.473495 35 H 6.797718 8.063966 8.383912 7.524650 6.151380 36 H 2.939976 4.261399 5.278705 5.289913 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177820 8.955697 8.572885 7.310714 6.345539 42 H 11.860119 12.841129 12.662307 11.464757 10.363025 43 H 11.002502 12.152017 12.249442 11.209523 9.957837 44 H 7.009850 8.164835 8.485273 7.726510 6.497985 45 H 5.332689 6.430669 6.739304 6.041334 4.860182 46 H 6.416354 7.395327 7.257585 6.091046 4.863687 47 H 6.811933 7.961166 8.093210 7.110826 5.799065 48 H 7.819024 8.911514 8.890395 7.765937 6.489643 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515597 5.422698 6.202828 6.990164 7.062983 33 H 3.023745 3.494093 3.862139 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271917 8.291042 9.587808 10.018604 9.198270 37 H 8.272835 9.075234 10.448467 11.099846 10.460979 38 H 9.976809 10.542761 11.928121 12.766021 12.311005 39 H 8.078115 8.101669 9.384549 10.524622 10.513297 40 H 5.842176 6.070935 7.414459 8.425320 8.267193 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955807 4.027124 45 H 3.453105 4.465716 5.684367 6.108044 5.412635 46 H 3.330246 3.685959 4.787269 5.492693 5.259212 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967528 4.284913 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375217 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969354 4.922941 0.000000 35 H 2.821326 7.100269 4.720830 3.481761 0.000000 36 H 7.828066 8.716043 8.491596 5.176625 5.218848 37 H 9.081402 8.303396 9.184905 5.562250 6.814869 38 H 10.966971 9.020341 10.801480 6.945591 8.936781 39 H 9.376417 7.299099 9.407895 4.962573 8.061068 40 H 7.074997 6.415082 7.504563 2.705046 5.604122 41 H 3.371173 5.063770 4.074921 3.175279 4.530896 42 H 3.392059 7.749080 4.614310 6.934010 6.070669 43 H 2.137670 7.868343 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152220 2.619818 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620247 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324937 0.000000 38 H 4.727215 2.463014 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756825 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734827 9.995717 7.248852 5.381731 42 H 11.086742 12.184380 13.836699 11.499549 9.446301 43 H 9.712740 11.112626 13.068053 11.481089 9.189800 44 H 5.968992 7.012541 8.966058 8.252777 6.073906 45 H 4.769159 5.426160 7.242966 6.626410 4.572934 46 H 5.815108 6.862370 8.426550 6.310638 3.969454 47 H 5.433238 7.012677 8.901414 7.516277 5.117771 48 H 6.732368 8.112309 9.908607 8.019874 5.635963 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506314 0.000000 45 H 4.540442 7.163627 6.065946 1.773424 0.000000 46 H 3.524186 6.456846 6.094367 4.759446 4.398746 47 H 4.917293 6.927235 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594084912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050110662 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3106 1636. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000108 -0.000003125 -0.000002016 2 9 -0.000000454 -0.000001528 -0.000000880 3 9 0.000002178 0.000002871 0.000001376 4 8 0.000000647 0.000000794 0.000000314 5 7 -0.000002152 0.000000737 0.000000752 6 7 -0.000002160 0.000001410 0.000001581 7 7 -0.000002920 0.000002140 0.000002111 8 7 0.000000450 -0.000000907 -0.000000750 9 7 0.000000051 0.000001758 0.000001137 10 6 -0.000002727 0.000002381 0.000002037 11 6 -0.000002224 0.000001355 0.000001398 12 6 -0.000001536 -0.000000523 0.000000063 13 6 0.000000217 -0.000000086 -0.000000120 14 6 0.000000735 -0.000001361 -0.000000904 15 6 0.000002385 -0.000001050 -0.000001188 16 6 0.000000259 -0.000001557 -0.000001260 17 6 -0.000000451 -0.000002649 -0.000001690 18 6 -0.000000025 -0.000001534 -0.000000832 19 6 0.000000050 0.000001170 0.000000783 20 6 0.000000007 -0.000000824 -0.000000445 21 6 -0.000000755 -0.000001218 -0.000000694 22 6 -0.000000713 -0.000000590 -0.000000236 23 6 -0.000000056 0.000000564 0.000000368 24 6 0.000000765 0.000000965 0.000000420 25 6 0.000000733 0.000000286 0.000000060 26 6 0.000000533 0.000000287 0.000000094 27 6 0.000001294 0.000001416 0.000000562 28 6 0.000001532 0.000001753 0.000000877 29 6 0.000001226 0.000001063 0.000000414 30 6 0.000000553 -0.000000047 -0.000000224 31 6 0.000000113 -0.000000404 -0.000000228 32 1 -0.000003069 0.000003061 0.000002659 33 1 -0.000002300 0.000000766 0.000001046 34 1 0.000000550 0.000000443 0.000000257 35 1 0.000000371 -0.000001946 -0.000001360 36 1 -0.000000710 -0.000003329 -0.000001981 37 1 -0.000001372 -0.000002073 -0.000001065 38 1 -0.000001323 -0.000000921 -0.000000315 39 1 0.000001343 0.000001822 0.000000898 40 1 0.000001311 0.000000651 0.000000103 41 1 0.000001494 0.000001982 0.000000945 42 1 0.000001445 0.000001390 0.000000590 43 1 0.000000206 -0.000000639 -0.000000470 44 1 -0.000001853 -0.000000980 -0.000000298 45 1 -0.000001733 -0.000000654 -0.000000003 46 1 0.000002747 -0.000000370 -0.000000866 47 1 0.000002778 -0.000001892 -0.000001857 48 1 0.000002667 -0.000000858 -0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003329 RMS 0.000001387 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 0.000000036 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= -1.55D-11 DEPred=-8.96D-12 R= 1.73D+00 Trust test= 1.73D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.30259825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000018 0.000004 NO Predicted change in Energy=-7.693665D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995846 7.981728 6.703364 2 9 0 -2.019128 10.795474 2.824704 3 9 0 2.458118 9.483336 0.049531 4 8 0 1.048859 8.394394 4.501525 5 7 0 1.084603 11.154930 5.098721 6 7 0 2.103593 10.869121 5.935400 7 7 0 2.711635 12.476453 4.463111 8 7 0 -0.528919 7.361611 6.475420 9 7 0 3.815432 4.270353 11.915540 10 6 0 3.051742 11.688502 5.515755 11 6 0 1.465367 12.105480 4.226610 12 6 0 -0.144995 10.402893 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387787 8.320198 4.370312 15 6 0 -1.375308 7.097879 3.445199 16 6 0 -1.519083 7.872599 5.797875 17 6 0 -2.201533 7.295847 8.059984 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017118 4.742017 11.213141 20 6 0 0.112479 6.452948 8.663844 21 6 0 -0.089543 6.420112 10.051926 22 6 0 0.857741 5.856873 10.892159 23 6 0 2.035653 5.320758 10.350526 24 6 0 2.253379 5.355743 8.965931 25 6 0 1.296599 5.918255 8.134720 26 6 0 0.059699 9.645613 2.766268 27 6 0 1.200303 9.326772 2.029633 28 6 0 1.345780 9.805295 0.735369 29 6 0 0.387849 10.604202 0.126935 30 6 0 -0.755475 10.928777 0.851346 31 6 0 -0.898596 10.448952 2.144232 32 1 0 4.022035 11.722471 5.992458 33 1 0 0.810977 12.491651 3.458173 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243421 8.954066 4.123284 36 1 0 -2.739598 7.103072 8.977562 37 1 0 -0.985827 6.854472 10.483511 38 1 0 0.697938 5.836732 11.965261 39 1 0 3.166166 4.940304 8.551259 40 1 0 1.456520 5.940770 7.062114 41 1 0 1.970604 8.710544 2.476554 42 1 0 0.536259 10.961498 -0.886370 43 1 0 -1.537080 11.549958 0.426746 44 1 0 -0.973304 11.057942 4.870497 45 1 0 -0.280345 10.077081 6.175393 46 1 0 -0.495807 6.482830 3.648753 47 1 0 -2.271324 6.491201 3.599226 48 1 0 -1.345521 7.410956 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241398 4.795003 0.000000 5 N 5.412407 3.864389 5.493187 2.824620 0.000000 6 N 5.910253 5.165141 6.057190 3.048399 1.349096 7 N 7.602410 5.281116 5.338793 4.407891 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346035 9 N 9.345298 12.619928 13.031487 8.923523 10.065975 10 C 7.191933 5.809731 5.924082 3.986395 2.080445 11 C 6.560645 3.977833 5.030823 3.744491 1.345030 12 C 4.052727 3.006708 5.793417 2.422943 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744727 3.804172 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299906 9.521807 4.943125 5.870288 18 C 2.541923 6.308948 8.757194 4.029344 5.287236 19 C 8.184715 11.505389 12.141613 7.890481 9.068969 20 C 3.980243 7.582666 9.428238 4.687315 5.980281 21 C 4.700863 8.666016 10.766700 6.000059 6.952076 22 C 6.075455 9.886859 11.544481 6.878645 7.853967 23 C 6.760070 10.151441 11.118275 6.680705 7.907181 24 C 6.290419 9.249846 9.827570 5.533100 7.067668 25 C 4.973106 7.935841 8.912307 4.403720 6.056814 26 C 5.254103 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574776 29 C 7.847049 3.620509 2.355493 4.945424 5.050488 30 C 6.924628 2.347068 3.613778 4.796095 4.634353 31 C 5.592078 1.355991 4.072803 3.683832 3.627739 32 H 7.984310 6.884013 6.540485 4.705183 3.122399 33 H 6.735175 3.359731 4.835481 4.234700 2.133798 34 H 4.082471 4.770200 5.746512 0.978423 3.226006 35 H 2.858041 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211835 10.601492 6.004567 6.788775 37 H 4.427233 8.675052 11.297771 6.503497 7.195595 38 H 6.777360 10.748085 12.584934 7.897603 8.693797 39 H 7.115853 9.693488 9.665394 5.728357 7.407732 40 H 4.910985 7.321470 7.920183 3.569745 5.583968 41 H 6.562220 4.515097 2.593321 2.247237 3.692667 42 H 8.885880 4.508840 2.598926 5.990174 6.013270 43 H 7.365881 2.559652 4.513849 5.766150 5.371836 44 H 4.112563 2.312553 6.123378 3.364487 2.072793 45 H 3.470332 3.842729 6.736312 2.720303 2.045498 46 H 4.222268 4.647415 5.539234 2.601402 5.140878 47 H 3.518846 4.380668 6.627279 3.931908 5.938105 48 H 4.645737 3.477143 4.927391 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418639 6.380610 0.000000 9 N 9.068418 11.139889 7.617360 0.000000 10 C 1.321541 1.358160 5.697725 9.826973 0.000000 11 C 2.203607 1.321642 5.615925 11.226383 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597418 5.838521 2.467392 10.020239 5.689194 15 C 5.703168 6.831420 3.157241 10.328861 6.705206 16 C 4.703386 6.393437 1.304071 8.880262 5.960968 17 C 5.984668 7.994710 2.304952 7.760335 7.305163 18 C 5.194359 7.310562 1.376132 6.856445 6.497378 19 C 8.138211 10.270234 6.471681 1.163244 8.984155 20 C 5.559813 7.790018 2.454844 5.389723 6.779436 21 C 6.445876 8.704064 3.724361 4.831495 7.628922 22 C 7.158508 9.412142 4.867715 3.508887 8.229657 23 C 7.091000 9.290994 5.075289 2.592341 8.059504 24 C 6.293162 8.437411 4.238790 3.509740 7.255683 25 C 5.477163 7.648071 2.858158 4.832670 6.575351 26 C 3.964578 4.233875 4.395560 11.256471 4.548120 27 C 4.295323 4.257515 5.159176 11.407780 4.599853 28 C 5.361561 4.785050 6.514160 12.717350 5.413767 29 C 6.062362 5.263813 7.187358 13.814382 6.108307 30 C 5.833133 5.240325 6.663798 13.698328 6.068673 31 C 4.854136 4.745707 5.331747 12.485015 5.339365 32 H 2.100447 2.150474 6.321513 9.521536 1.081604 33 H 3.231117 2.150031 6.100526 12.171423 3.146382 34 H 3.231085 4.974771 1.877824 8.086144 4.341708 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847946 8.886474 3.348828 7.721686 8.157811 37 H 6.807881 9.029015 4.065802 5.637417 8.021746 38 H 7.978723 10.218763 5.828274 3.489238 9.021071 39 H 6.566784 8.585633 4.881136 3.491242 7.400375 40 H 5.096747 7.144598 2.510970 5.648939 6.162173 41 H 4.079309 4.321760 4.904913 10.593071 4.390198 42 H 7.000116 5.970285 8.263761 14.812606 6.916892 43 H 6.638021 5.933146 7.425974 14.616238 6.853794 44 H 3.261437 3.969498 4.054148 10.892015 4.124919 45 H 2.523507 4.200100 2.743279 9.134701 3.759601 46 H 5.587951 6.846487 2.960305 9.582359 6.570374 47 H 6.615421 7.835778 3.473626 10.542383 7.682450 48 H 6.030450 6.810520 4.158380 11.272823 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505848 1.501838 2.481118 17 C 7.160551 4.732098 4.781801 3.914735 4.692343 18 C 6.613921 4.330550 4.227247 3.662227 4.346127 19 C 10.268405 8.882168 8.852262 8.889931 9.229540 20 C 7.312350 5.297712 5.226335 4.916486 5.464769 21 C 8.287066 6.321760 6.462860 6.129968 6.764718 22 C 9.156629 7.397725 7.523689 7.324265 7.872981 23 C 9.157512 7.596263 7.556288 7.515287 7.904199 24 C 8.284992 6.770662 6.533838 6.570069 6.832342 25 C 7.320079 5.580452 5.285006 5.210184 5.524691 26 C 3.187389 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688571 28 C 4.182573 4.690994 3.804189 4.784424 4.698680 29 C 4.496912 5.048153 4.346782 5.135738 5.139445 30 C 4.208227 4.366491 3.844374 4.425791 4.667766 31 C 3.559312 3.092207 2.557135 3.118707 3.626218 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522509 4.802873 5.820033 34 H 4.350576 2.660072 1.921381 2.476194 3.053746 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079440 5.685578 5.840666 4.953336 5.698101 37 H 8.528204 6.466912 6.754100 6.299296 7.053282 38 H 9.988637 8.252614 8.483743 8.258395 8.858910 39 H 8.540202 7.240229 6.881403 7.045742 7.166028 40 H 6.785559 5.114583 4.578962 4.582309 4.737111 41 H 3.852733 3.801176 2.722401 3.875240 3.838500 42 H 5.321137 6.093245 5.431090 6.189598 6.110984 43 H 4.874655 5.049287 4.694473 5.099544 5.381285 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759971 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217556 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516498 7.877231 11.756439 8.695975 29 C 6.577051 8.976824 8.524915 12.813361 9.496712 30 C 5.864424 8.200837 7.933888 12.644179 9.045524 31 C 4.513502 6.829043 6.574370 11.408200 7.713342 32 H 6.750064 7.912172 7.014556 8.774515 7.084405 33 H 5.677942 7.566258 7.154218 11.183175 8.003302 34 H 2.417685 4.136962 3.113550 7.022923 3.710319 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747042 2.727876 4.584582 2.163027 38 H 6.862695 5.078104 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631273 2.673415 3.409659 40 H 3.766228 4.026578 2.681055 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652583 6.843386 42 H 7.644923 10.048370 9.604957 13.828766 10.569446 43 H 6.509402 8.763862 8.638425 13.543821 9.826003 44 H 3.362189 5.082788 4.954845 9.800179 6.064188 45 H 2.556703 3.870130 3.483909 8.044568 4.413733 46 H 2.756316 4.798902 4.170231 8.520038 5.051935 47 H 2.703365 4.533286 4.421760 9.433926 5.597708 48 H 3.435156 5.727180 5.397663 10.191033 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969125 9.001197 8.951522 7.851818 6.651571 27 C 8.629575 9.523756 9.272714 8.061655 6.992807 28 C 10.015880 10.908190 10.631945 9.400235 8.358343 29 C 10.781464 11.774888 11.625483 10.447697 9.322475 30 C 10.267532 11.364181 11.378695 10.293610 9.075454 31 C 8.911663 10.034846 10.111946 9.078067 7.825090 32 H 7.842153 8.271945 7.995023 7.246027 6.760636 33 H 9.008447 9.964267 10.021281 9.128916 8.081798 34 H 5.033253 5.923273 5.770245 4.663025 3.473506 35 H 6.797714 8.063963 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289907 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177809 8.955687 8.572883 7.310724 6.345550 42 H 11.860107 12.841117 12.662305 11.464765 10.363034 43 H 11.002490 12.152006 12.249439 11.209530 9.957845 44 H 7.009830 8.164819 8.485271 7.726522 6.497999 45 H 5.332667 6.430652 6.739302 6.041349 4.860200 46 H 6.416355 7.395326 7.257580 6.091038 4.863678 47 H 6.811942 7.961174 8.093210 7.110818 5.799056 48 H 7.819024 8.911513 8.890391 7.765930 6.489637 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515591 5.422687 6.202813 6.990149 7.062973 33 H 3.023753 3.494104 3.862148 3.852096 3.419341 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101102 36 H 7.271915 8.291042 9.587808 10.018604 9.198268 37 H 8.272814 9.075214 10.448447 11.099826 10.460958 38 H 9.976793 10.542744 11.928104 12.766004 12.310988 39 H 8.078130 8.101687 9.384566 10.524638 10.513312 40 H 5.842197 6.070958 7.414481 8.425340 8.267211 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685966 4.787277 5.492700 5.259217 47 H 4.009713 4.749345 5.680522 6.003730 5.435138 48 H 2.665282 3.207412 3.967534 4.284918 3.887970 31 32 33 34 35 31 C 0.000000 32 H 6.375210 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969358 4.922950 0.000000 35 H 2.821326 7.100269 4.720829 3.481762 0.000000 36 H 7.828064 8.716041 8.491585 5.176622 5.218849 37 H 9.081380 8.303352 9.184861 5.562232 6.814861 38 H 10.966954 9.020305 10.801447 6.945576 8.936776 39 H 9.376432 7.299162 9.407937 4.962588 8.061072 40 H 7.075015 6.415146 7.504609 2.705072 5.604127 41 H 3.371173 5.063759 4.074933 3.175280 4.530897 42 H 3.392059 7.749064 4.614314 6.934011 6.070670 43 H 2.137670 7.868333 3.948381 6.553170 4.571866 44 H 2.794453 5.162732 2.689580 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551382 3.053847 46 H 4.260979 7.304635 6.152231 2.619817 3.063715 47 H 4.434543 8.526435 6.747286 3.867970 2.518158 48 H 3.081187 7.766449 5.620254 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324951 0.000000 38 H 4.727221 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734808 9.995701 7.248870 5.381756 42 H 11.086741 12.184359 13.836682 11.499566 9.446321 43 H 9.712738 11.112605 13.068036 11.481104 9.189817 44 H 5.968984 7.012507 8.966034 8.252801 6.073935 45 H 4.769151 5.426122 7.242939 6.626436 4.572968 46 H 5.815110 6.862373 8.426552 6.310626 3.969438 47 H 5.433246 7.012692 8.901426 7.516263 5.117752 48 H 6.732372 8.112310 9.908607 8.019866 5.635953 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506312 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524194 6.456854 6.094372 4.759445 4.398747 47 H 4.917299 6.927239 6.016208 4.914886 4.843466 48 H 3.562546 5.190043 4.588582 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595897188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051922825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1277 220. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000308 -0.000003083 -0.000001908 2 9 -0.000000501 -0.000001504 -0.000000880 3 9 0.000002216 0.000002848 0.000001370 4 8 0.000000657 0.000000800 0.000000423 5 7 -0.000002065 0.000000686 0.000001051 6 7 -0.000002320 0.000001417 0.000001371 7 7 -0.000002787 0.000002259 0.000002111 8 7 0.000000469 -0.000000961 -0.000000717 9 7 0.000000029 0.000001749 0.000001120 10 6 -0.000002768 0.000002329 0.000002135 11 6 -0.000002430 0.000001128 0.000001227 12 6 -0.000001367 -0.000000224 0.000000113 13 6 0.000000090 -0.000000149 -0.000000092 14 6 0.000000834 -0.000001189 -0.000001076 15 6 0.000002316 -0.000001113 -0.000001267 16 6 0.000000413 -0.000001737 -0.000001063 17 6 -0.000000385 -0.000002684 -0.000001643 18 6 -0.000000044 -0.000001451 -0.000001048 19 6 -0.000000002 0.000001238 0.000000755 20 6 -0.000000022 -0.000000784 -0.000000596 21 6 -0.000000778 -0.000001268 -0.000000554 22 6 -0.000000757 -0.000000602 -0.000000210 23 6 0.000000099 0.000000476 0.000000327 24 6 0.000000756 0.000000981 0.000000535 25 6 0.000000782 0.000000327 -0.000000001 26 6 0.000000543 0.000000278 0.000000035 27 6 0.000001179 0.000001382 0.000000699 28 6 0.000001552 0.000001797 0.000000733 29 6 0.000001157 0.000001069 0.000000455 30 6 0.000000486 -0.000000063 -0.000000085 31 6 0.000000279 -0.000000429 -0.000000420 32 1 -0.000003033 0.000003056 0.000002691 33 1 -0.000002294 0.000000812 0.000001003 34 1 0.000000556 0.000000492 0.000000116 35 1 0.000000388 -0.000001966 -0.000001359 36 1 -0.000000776 -0.000003296 -0.000002000 37 1 -0.000001382 -0.000002115 -0.000001058 38 1 -0.000001341 -0.000000944 -0.000000311 39 1 0.000001348 0.000001859 0.000000891 40 1 0.000001326 0.000000665 0.000000154 41 1 0.000001521 0.000001966 0.000000962 42 1 0.000001463 0.000001386 0.000000573 43 1 0.000000227 -0.000000648 -0.000000460 44 1 -0.000001839 -0.000001030 -0.000000198 45 1 -0.000001728 -0.000000676 -0.000000079 46 1 0.000002782 -0.000000363 -0.000000845 47 1 0.000002792 -0.000001869 -0.000001836 48 1 0.000002667 -0.000000853 -0.000001144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001388 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 0.000000032 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= 6.41D-11 DEPred=-7.69D-12 R=-8.33D+00 Trust test=-8.33D+00 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.11138617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 -0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 -0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94219 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09609 D14 -1.55950 0.00000 0.00000 -0.00001 -0.00001 -1.55950 D15 2.58407 -0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53485 -0.00000 0.00000 -0.00001 -0.00001 0.53484 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66616 D19 -2.71537 -0.00000 0.00000 -0.00001 -0.00001 -2.71538 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 -3.13816 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-0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000018 0.000004 NO Predicted change in Energy=-7.511845D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981728 6.703366 2 9 0 -2.019126 10.795482 2.824706 3 9 0 2.458108 9.483321 0.049523 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084609 11.154930 5.098721 6 7 0 2.103595 10.869122 5.935405 7 7 0 2.711650 12.476441 4.463106 8 7 0 -0.528919 7.361616 6.475423 9 7 0 3.815434 4.270358 11.915542 10 6 0 3.051749 11.688495 5.515757 11 6 0 1.465381 12.105472 4.226603 12 6 0 -0.144991 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320203 4.370315 15 6 0 -1.375313 7.097885 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295845 8.059984 18 6 0 -0.887851 7.036261 7.763465 19 6 0 3.017120 4.742021 11.213143 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089558 6.420082 10.051925 22 6 0 0.857726 5.856844 10.892158 23 6 0 2.035655 5.320761 10.350528 24 6 0 2.253395 5.355776 8.965936 25 6 0 1.296614 5.918287 8.134725 26 6 0 0.059697 9.645614 2.766267 27 6 0 1.200297 9.326767 2.029629 28 6 0 1.345773 9.805286 0.735364 29 6 0 0.387843 10.604195 0.126931 30 6 0 -0.755478 10.928776 0.851344 31 6 0 -0.898597 10.448954 2.144232 32 1 0 4.022041 11.722463 5.992463 33 1 0 0.810995 12.491641 3.458161 34 1 0 0.855568 7.946883 5.349865 35 1 0 -2.243422 8.954074 4.123288 36 1 0 -2.739601 7.103069 8.977561 37 1 0 -0.985855 6.854417 10.483509 38 1 0 0.697912 5.836680 11.965257 39 1 0 3.166194 4.940361 8.551266 40 1 0 1.456547 5.940823 7.062121 41 1 0 1.970598 8.710537 2.476549 42 1 0 0.536251 10.961488 -0.886375 43 1 0 -1.537082 11.549959 0.426745 44 1 0 -0.973299 11.057949 4.870498 45 1 0 -0.280341 10.077085 6.175392 46 1 0 -0.495811 6.482835 3.648752 47 1 0 -2.271329 6.491208 3.599232 48 1 0 -1.345529 7.410962 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412413 3.864390 5.493193 2.824618 0.000000 6 N 5.910256 5.165143 6.057204 3.048401 1.349096 7 N 7.602416 5.281119 5.338798 4.407883 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346034 9 N 9.345299 12.619930 13.031490 8.923525 10.065972 10 C 7.191937 5.809733 5.924096 3.986392 2.080445 11 C 6.560653 3.977835 5.030823 3.744482 1.345030 12 C 4.052734 3.006708 5.793420 2.422942 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744723 3.804173 5.649429 2.945058 5.024436 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299910 9.521807 4.943127 5.870294 18 C 2.541923 6.308951 8.757193 4.029346 5.287239 19 C 8.184716 11.505391 12.141615 7.890483 9.068967 20 C 3.980243 7.582669 9.428238 4.687317 5.980282 21 C 4.700862 8.666028 10.766711 6.000071 6.952099 22 C 6.075454 9.886870 11.544491 6.878656 7.853986 23 C 6.760071 10.151443 11.118276 6.680707 7.907180 24 C 6.290421 9.249840 9.827561 5.533092 7.067645 25 C 4.973108 7.935834 8.912296 4.403709 6.056789 26 C 5.254105 2.376366 3.627589 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574197 28 C 7.602110 4.082693 1.345856 4.032708 4.574782 29 C 7.847050 3.620508 2.355493 4.945423 5.050493 30 C 6.924630 2.347068 3.613778 4.796094 4.634357 31 C 5.592080 1.355991 4.072803 3.683832 3.627742 32 H 7.984312 6.884015 6.540503 4.705182 3.122399 33 H 6.735185 3.359733 4.835471 4.234689 2.133798 34 H 4.082473 4.770200 5.746511 0.978423 3.226003 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211838 10.601492 6.004569 6.788782 37 H 4.427232 8.675073 11.297791 6.503518 7.195636 38 H 6.777359 10.748101 12.584951 7.897619 8.693828 39 H 7.115856 9.693475 9.665376 5.728340 7.407694 40 H 4.910989 7.321454 7.920160 3.569718 5.583922 41 H 6.562219 4.515097 2.593322 2.247236 3.692670 42 H 8.885880 4.508840 2.598926 5.990174 6.013276 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112571 2.312554 6.123381 3.364487 2.072794 45 H 3.470339 3.842728 6.736314 2.720302 2.045497 46 H 4.222266 4.647414 5.539224 2.601402 5.140876 47 H 3.518839 4.380670 6.627273 3.931908 5.938105 48 H 4.645733 3.477143 4.927385 3.335228 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380606 0.000000 9 N 9.068413 11.139880 7.617361 0.000000 10 C 1.321541 1.358160 5.697721 9.826964 0.000000 11 C 2.203607 1.321642 5.615923 11.226377 2.086229 12 C 2.429331 3.594723 3.342535 9.958030 3.465685 13 C 3.269804 4.340612 2.936964 9.934408 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831416 3.157242 10.328864 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960967 17 C 5.984671 7.994716 2.304952 7.760336 7.305166 18 C 5.194360 7.310562 1.376132 6.856446 6.497378 19 C 8.138206 10.270226 6.471682 1.163244 8.984147 20 C 5.559812 7.790016 2.454844 5.389724 6.779433 21 C 6.445899 8.704087 3.724365 4.831495 7.628945 22 C 7.158527 9.412162 4.867718 3.508887 8.229676 23 C 7.090997 9.290988 5.075290 2.592341 8.059497 24 C 6.293135 8.437377 4.238788 3.509740 7.255649 25 C 5.477133 7.648038 2.858156 4.832671 6.575317 26 C 3.964584 4.233875 4.395561 11.256473 4.548124 27 C 4.295333 4.257516 5.159175 11.407782 4.599861 28 C 5.361573 4.785055 6.514159 12.717352 5.413778 29 C 6.062372 5.263820 7.187358 13.814385 6.108318 30 C 5.833141 5.240330 6.663799 13.698330 6.068682 31 C 4.854142 4.745710 5.331747 12.485017 5.339371 32 H 2.100447 2.150474 6.321509 9.521524 1.081604 33 H 3.231117 2.150031 6.100524 12.171419 3.146382 34 H 3.231084 4.974763 1.877824 8.086146 4.341703 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847950 8.886481 3.348829 7.721688 8.157815 37 H 6.807923 9.029061 4.065808 5.637416 8.021790 38 H 7.978755 10.218798 5.828278 3.489238 9.021105 39 H 6.566737 8.585578 4.881133 3.491243 7.400319 40 H 5.096693 7.144540 2.510964 5.648938 6.162113 41 H 4.079320 4.321758 4.904912 10.593073 4.390206 42 H 7.000127 5.970293 8.263760 14.812608 6.916905 43 H 6.638027 5.933153 7.425975 14.616240 6.853802 44 H 3.261436 3.969500 4.054150 10.892016 4.124919 45 H 2.523503 4.200100 2.743279 9.134702 3.759599 46 H 5.587952 6.846480 2.960307 9.582364 6.570372 47 H 6.615421 7.835775 3.473626 10.542385 7.682449 48 H 6.030454 6.810518 4.158382 11.272828 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160558 4.732105 4.781804 3.914735 4.692340 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268400 8.882169 8.852264 8.889932 9.229544 20 C 7.312351 5.297715 5.226337 4.916486 5.464770 21 C 8.287090 6.321780 6.462873 6.129972 6.764716 22 C 9.156648 7.397742 7.523700 7.324269 7.872980 23 C 9.157509 7.596265 7.556290 7.515289 7.904202 24 C 8.284965 6.770648 6.533830 6.570067 6.832348 25 C 7.320051 5.580436 5.284997 5.210182 5.524697 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558089 2.529177 3.631827 3.688567 28 C 4.182573 4.690997 3.804189 4.784422 4.698675 29 C 4.496913 5.048155 4.346782 5.135736 5.139440 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559313 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820027 34 H 4.350568 2.660071 1.921381 2.476193 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079449 5.685585 5.840668 4.953335 5.698097 37 H 8.528248 6.466947 6.754121 6.299304 7.053278 38 H 9.988670 8.252640 8.483759 8.258400 8.858908 39 H 8.540157 7.240203 6.881387 7.045739 7.166037 40 H 6.785509 5.114550 4.578941 4.582304 4.737122 41 H 3.852728 3.801178 2.722401 3.875237 3.838495 42 H 5.321140 6.093248 5.431090 6.189596 6.110979 43 H 4.874659 5.049288 4.694473 5.099544 5.381283 44 H 2.731128 1.090579 2.193337 2.813758 4.227907 45 H 3.310540 1.091154 2.181831 2.751614 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410330 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423898 7.311293 28 C 6.129576 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496713 30 C 5.864424 8.200839 7.933890 12.644180 9.045526 31 C 4.513503 6.829046 6.574372 11.408202 7.713344 32 H 6.750061 7.912173 7.014554 8.774505 7.084401 33 H 5.677943 7.566267 7.154221 11.183171 8.003303 34 H 2.417685 4.136964 3.113552 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824539 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078101 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026583 2.681057 4.593854 2.152746 41 H 4.889910 7.112157 6.239023 9.652585 6.843386 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763864 8.638427 13.543823 9.826005 44 H 3.362192 5.082796 4.954850 9.800180 6.064191 45 H 2.556704 3.870138 3.483914 8.044569 4.413736 46 H 2.756317 4.798900 4.170232 8.520043 5.051937 47 H 2.703363 4.533280 4.421757 9.433927 5.597706 48 H 3.435156 5.727177 5.397663 10.191037 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969137 9.001207 8.951524 7.851810 6.651562 27 C 8.629587 9.523767 9.272716 8.061646 6.992797 28 C 10.015892 10.908201 10.631947 9.400226 8.358333 29 C 10.781475 11.774898 11.625484 10.447689 9.322465 30 C 10.267544 11.364192 11.378697 10.293603 9.075446 31 C 8.911675 10.034857 10.111948 9.078060 7.825082 32 H 7.842175 8.271963 7.995014 7.245989 6.760599 33 H 9.008470 9.964287 10.021278 9.128892 8.081773 34 H 5.033265 5.923283 5.770247 4.663017 3.473495 35 H 6.797719 8.063966 8.383912 7.524650 6.151380 36 H 2.939976 4.261399 5.278705 5.289913 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177820 8.955697 8.572885 7.310714 6.345539 42 H 11.860119 12.841128 12.662307 11.464756 10.363024 43 H 11.002502 12.152017 12.249441 11.209523 9.957837 44 H 7.009850 8.164835 8.485273 7.726509 6.497985 45 H 5.332689 6.430669 6.739304 6.041334 4.860182 46 H 6.416354 7.395327 7.257585 6.091046 4.863687 47 H 6.811933 7.961167 8.093210 7.110826 5.799065 48 H 7.819024 8.911514 8.890395 7.765936 6.489643 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515597 5.422698 6.202828 6.990163 7.062983 33 H 3.023745 3.494093 3.862139 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271917 8.291042 9.587808 10.018604 9.198270 37 H 8.272835 9.075234 10.448467 11.099846 10.460979 38 H 9.976809 10.542760 11.928121 12.766021 12.311005 39 H 8.078114 8.101669 9.384549 10.524621 10.513297 40 H 5.842176 6.070935 7.414459 8.425320 8.267192 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955807 4.027124 45 H 3.453105 4.465716 5.684367 6.108044 5.412635 46 H 3.330246 3.685959 4.787269 5.492693 5.259212 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967529 4.284913 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375216 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969354 4.922941 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828066 8.716043 8.491596 5.176624 5.218848 37 H 9.081402 8.303396 9.184905 5.562250 6.814869 38 H 10.966971 9.020341 10.801480 6.945590 8.936781 39 H 9.376417 7.299099 9.407895 4.962573 8.061068 40 H 7.074997 6.415082 7.504563 2.705046 5.604122 41 H 3.371173 5.063770 4.074921 3.175279 4.530896 42 H 3.392059 7.749079 4.614309 6.934010 6.070669 43 H 2.137670 7.868343 3.948381 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568623 45 H 4.095214 4.609905 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152220 2.619818 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620247 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324937 0.000000 38 H 4.727215 2.463014 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756825 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734827 9.995717 7.248852 5.381731 42 H 11.086742 12.184380 13.836699 11.499549 9.446301 43 H 9.712740 11.112626 13.068053 11.481089 9.189800 44 H 5.968992 7.012541 8.966058 8.252777 6.073906 45 H 4.769159 5.426160 7.242965 6.626410 4.572934 46 H 5.815108 6.862370 8.426550 6.310637 3.969454 47 H 5.433238 7.012677 8.901414 7.516276 5.117771 48 H 6.732368 8.112309 9.908607 8.019874 5.635962 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506314 0.000000 45 H 4.540442 7.163627 6.065946 1.773424 0.000000 46 H 3.524186 6.456847 6.094368 4.759446 4.398747 47 H 4.917294 6.927235 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9594131866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9050157612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2233 1235. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000228 -0.000003083 -0.000002047 2 9 -0.000000438 -0.000001529 -0.000000892 3 9 0.000002196 0.000002869 0.000001360 4 8 0.000000610 0.000000794 0.000000342 5 7 -0.000001903 0.000000772 0.000000823 6 7 -0.000002355 0.000001488 0.000001380 7 7 -0.000002829 0.000002328 0.000001954 8 7 0.000000331 -0.000000925 -0.000000593 9 7 0.000000060 0.000001752 0.000001145 10 6 -0.000002728 0.000002178 0.000002269 11 6 -0.000002537 0.000001148 0.000001459 12 6 -0.000001454 -0.000000418 0.000000085 13 6 0.000000223 -0.000000061 -0.000000156 14 6 0.000000729 -0.000001344 -0.000000947 15 6 0.000002387 -0.000001054 -0.000001197 16 6 0.000000403 -0.000001610 -0.000001219 17 6 -0.000000342 -0.000002690 -0.000001645 18 6 0.000000114 -0.000001531 -0.000000976 19 6 0.000000135 0.000001121 0.000000860 20 6 -0.000000025 -0.000000818 -0.000000457 21 6 -0.000000750 -0.000001207 -0.000000811 22 6 -0.000000807 -0.000000549 -0.000000195 23 6 -0.000000083 0.000000579 0.000000333 24 6 0.000000757 0.000000983 0.000000303 25 6 0.000000629 0.000000333 0.000000090 26 6 0.000000562 0.000000274 0.000000058 27 6 0.000001227 0.000001431 0.000000610 28 6 0.000001542 0.000001726 0.000000920 29 6 0.000001240 0.000001072 0.000000378 30 6 0.000000510 -0.000000034 -0.000000197 31 6 0.000000145 -0.000000455 -0.000000176 32 1 -0.000003010 0.000003088 0.000002661 33 1 -0.000002254 0.000000782 0.000001053 34 1 0.000000563 0.000000448 0.000000231 35 1 0.000000365 -0.000001949 -0.000001360 36 1 -0.000000733 -0.000003329 -0.000001969 37 1 -0.000001361 -0.000002082 -0.000001051 38 1 -0.000001313 -0.000000930 -0.000000292 39 1 0.000001366 0.000001810 0.000000907 40 1 0.000001323 0.000000643 0.000000140 41 1 0.000001486 0.000001993 0.000000928 42 1 0.000001448 0.000001395 0.000000574 43 1 0.000000200 -0.000000632 -0.000000480 44 1 -0.000001844 -0.000001007 -0.000000285 45 1 -0.000001740 -0.000000648 -0.000000042 46 1 0.000002742 -0.000000366 -0.000000865 47 1 0.000002774 -0.000001895 -0.000001855 48 1 0.000002666 -0.000000861 -0.000001155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003329 RMS 0.000001387 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 0.000000038 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= -5.87D-11 DEPred=-7.51D-12 R= 7.81D+00 Trust test= 7.81D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.16276611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 -0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 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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=-6.970960D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995846 7.981727 6.703364 2 9 0 -2.019128 10.795475 2.824705 3 9 0 2.458117 9.483335 0.049530 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084603 11.154929 5.098722 6 7 0 2.103594 10.869120 5.935401 7 7 0 2.711637 12.476451 4.463112 8 7 0 -0.528919 7.361612 6.475420 9 7 0 3.815432 4.270355 11.915541 10 6 0 3.051743 11.688500 5.515757 11 6 0 1.465369 12.105479 4.226610 12 6 0 -0.144994 10.402893 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387787 8.320198 4.370312 15 6 0 -1.375308 7.097880 3.445198 16 6 0 -1.519083 7.872599 5.797875 17 6 0 -2.201533 7.295846 8.059983 18 6 0 -0.887849 7.036260 7.763463 19 6 0 3.017118 4.742019 11.213142 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089544 6.420111 10.051926 22 6 0 0.857740 5.856873 10.892159 23 6 0 2.035653 5.320759 10.350527 24 6 0 2.253380 5.355745 8.965932 25 6 0 1.296600 5.918257 8.134720 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200302 9.326772 2.029632 28 6 0 1.345779 9.805295 0.735368 29 6 0 0.387848 10.604202 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898597 10.448952 2.144233 32 1 0 4.022036 11.722468 5.992460 33 1 0 0.810980 12.491650 3.458173 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243421 8.954067 4.123284 36 1 0 -2.739598 7.103071 8.977561 37 1 0 -0.985829 6.854470 10.483511 38 1 0 0.697937 5.836731 11.965260 39 1 0 3.166168 4.940307 8.551260 40 1 0 1.456522 5.940772 7.062114 41 1 0 1.970603 8.710544 2.476552 42 1 0 0.536257 10.961498 -0.886370 43 1 0 -1.537081 11.549958 0.426747 44 1 0 -0.973303 11.057943 4.870497 45 1 0 -0.280345 10.077081 6.175392 46 1 0 -0.495807 6.482830 3.648752 47 1 0 -2.271324 6.491202 3.599226 48 1 0 -1.345521 7.410957 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412408 3.864390 5.493187 2.824620 0.000000 6 N 5.910253 5.165141 6.057192 3.048399 1.349096 7 N 7.602410 5.281117 5.338794 4.407890 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346034 9 N 9.345298 12.619928 13.031489 8.923524 10.065973 10 C 7.191933 5.809731 5.924085 3.986394 2.080445 11 C 6.560646 3.977834 5.030824 3.744490 1.345030 12 C 4.052728 3.006708 5.793417 2.422943 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744726 3.804172 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299906 9.521807 4.943125 5.870288 18 C 2.541923 6.308948 8.757194 4.029344 5.287235 19 C 8.184715 11.505389 12.141615 7.890482 9.068967 20 C 3.980243 7.582666 9.428238 4.687315 5.980280 21 C 4.700863 8.666015 10.766701 6.000060 6.952076 22 C 6.075454 9.886859 11.544482 6.878646 7.853967 23 C 6.760069 10.151441 11.118276 6.680706 7.907180 24 C 6.290420 9.249846 9.827571 5.533100 7.067665 25 C 4.973106 7.935840 8.912307 4.403720 6.056812 26 C 5.254104 2.376366 3.627589 2.356926 2.961218 27 C 6.423440 3.626838 2.351045 2.646226 3.574194 28 C 7.602110 4.082693 1.345856 4.032708 4.574777 29 C 7.847049 3.620509 2.355493 4.945424 5.050489 30 C 6.924628 2.347068 3.613778 4.796094 4.634354 31 C 5.592078 1.355991 4.072803 3.683832 3.627739 32 H 7.984310 6.884014 6.540487 4.705183 3.122399 33 H 6.735176 3.359732 4.835480 4.234699 2.133798 34 H 4.082472 4.770199 5.746512 0.978423 3.226005 35 H 2.858041 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211835 10.601492 6.004567 6.788775 37 H 4.427233 8.675052 11.297772 6.503498 7.195595 38 H 6.777359 10.748085 12.584936 7.897604 8.693797 39 H 7.115853 9.693487 9.665395 5.728357 7.407729 40 H 4.910986 7.321469 7.920182 3.569744 5.583965 41 H 6.562220 4.515097 2.593321 2.247237 3.692667 42 H 8.885880 4.508840 2.598926 5.990174 6.013271 43 H 7.365880 2.559652 4.513849 5.766150 5.371837 44 H 4.112564 2.312553 6.123378 3.364487 2.072793 45 H 3.470333 3.842728 6.736312 2.720303 2.045498 46 H 4.222267 4.647415 5.539233 2.601402 5.140878 47 H 3.518845 4.380668 6.627278 3.931908 5.938105 48 H 4.645736 3.477143 4.927390 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418637 6.380609 0.000000 9 N 9.068416 11.139887 7.617360 0.000000 10 C 1.321541 1.358161 5.697723 9.826970 0.000000 11 C 2.203607 1.321642 5.615925 11.226381 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269802 4.340614 2.936964 9.934407 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689194 15 C 5.703167 6.831420 3.157241 10.328862 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984668 7.994710 2.304952 7.760335 7.305162 18 C 5.194358 7.310561 1.376132 6.856445 6.497377 19 C 8.138209 10.270232 6.471681 1.163244 8.984152 20 C 5.559811 7.790016 2.454844 5.389723 6.779433 21 C 6.445875 8.704063 3.724361 4.831496 7.628921 22 C 7.158507 9.412141 4.867715 3.508888 8.229655 23 C 7.090998 9.290992 5.075289 2.592341 8.059501 24 C 6.293159 8.437407 4.238790 3.509740 7.255679 25 C 5.477160 7.648068 2.858158 4.832671 6.575347 26 C 3.964579 4.233876 4.395560 11.256471 4.548121 27 C 4.295324 4.257516 5.159176 11.407781 4.599854 28 C 5.361563 4.785052 6.514160 12.717351 5.413769 29 C 6.062363 5.263815 7.187358 13.814383 6.108309 30 C 5.833134 5.240326 6.663798 13.698329 6.068675 31 C 4.854137 4.745708 5.331746 12.485015 5.339366 32 H 2.100448 2.150474 6.321512 9.521532 1.081605 33 H 3.231117 2.150031 6.100525 12.171422 3.146382 34 H 3.231084 4.974770 1.877824 8.086145 4.341707 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847946 8.886474 3.348828 7.721685 8.157810 37 H 6.807881 9.029016 4.065802 5.637417 8.021746 38 H 7.978722 10.218762 5.828274 3.489238 9.021070 39 H 6.566780 8.585628 4.881136 3.491242 7.400370 40 H 5.096743 7.144594 2.510970 5.648939 6.162168 41 H 4.079310 4.321760 4.904913 10.593072 4.390199 42 H 7.000118 5.970287 8.263761 14.812607 6.916895 43 H 6.638022 5.933148 7.425974 14.616239 6.853796 44 H 3.261437 3.969498 4.054149 10.892015 4.124919 45 H 2.523506 4.200100 2.743279 9.134701 3.759600 46 H 5.587950 6.846486 2.960305 9.582361 6.570374 47 H 6.615420 7.835778 3.473627 10.542384 7.682450 48 H 6.030450 6.810520 4.158380 11.272825 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412309 2.952890 2.505849 1.501838 2.481118 17 C 7.160551 4.732099 4.781801 3.914735 4.692342 18 C 6.613921 4.330550 4.227247 3.662227 4.346127 19 C 10.268403 8.882167 8.852262 8.889931 9.229541 20 C 7.312349 5.297712 5.226335 4.916486 5.464769 21 C 8.287066 6.321760 6.462861 6.129967 6.764718 22 C 9.156628 7.397725 7.523690 7.324265 7.872981 23 C 9.157511 7.596262 7.556288 7.515287 7.904200 24 C 8.284989 6.770661 6.533838 6.570069 6.832343 25 C 7.320077 5.580452 5.285006 5.210185 5.524692 26 C 3.187389 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688571 28 C 4.182574 4.690994 3.804189 4.784424 4.698680 29 C 4.496913 5.048153 4.346782 5.135738 5.139444 30 C 4.208229 4.366491 3.844374 4.425791 4.667766 31 C 3.559313 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522509 4.802873 5.820033 34 H 4.350575 2.660072 1.921381 2.476194 3.053746 35 H 4.867977 2.746272 2.170260 1.093125 2.158437 36 H 8.079441 5.685578 5.840666 4.953335 5.698100 37 H 8.528204 6.466913 6.754100 6.299296 7.053282 38 H 9.988637 8.252615 8.483744 8.258395 8.858911 39 H 8.540199 7.240227 6.881402 7.045742 7.166030 40 H 6.785556 5.114582 4.578962 4.582309 4.737113 41 H 3.852733 3.801176 2.722401 3.875239 3.838500 42 H 5.321139 6.093246 5.431090 6.189598 6.110983 43 H 4.874657 5.049287 4.694473 5.099544 5.381285 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500798 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759971 2.451511 2.424577 25 C 4.148297 3.760355 2.481850 3.717580 1.402858 26 C 3.850555 6.217556 5.716515 10.204963 6.706512 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516498 7.877231 11.756440 8.695975 29 C 6.577051 8.976824 8.524915 12.813362 9.496712 30 C 5.864424 8.200837 7.933888 12.644179 9.045524 31 C 4.513502 6.829043 6.574370 11.408200 7.713342 32 H 6.750063 7.912171 7.014555 8.774512 7.084403 33 H 5.677942 7.566259 7.154218 11.183174 8.003301 34 H 2.417685 4.136963 3.113550 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824534 2.747041 2.727876 4.584583 2.163027 38 H 6.862695 5.078103 4.648514 2.672579 3.409082 39 H 6.175033 5.882357 4.631273 2.673416 3.409659 40 H 3.766228 4.026578 2.681055 4.593855 2.152745 41 H 4.889912 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048370 9.604957 13.828767 10.569446 43 H 6.509402 8.763862 8.638425 13.543822 9.826003 44 H 3.362190 5.082789 4.954845 9.800179 6.064188 45 H 2.556703 3.870131 3.483909 8.044568 4.413732 46 H 2.756316 4.798901 4.170231 8.520039 5.051935 47 H 2.703365 4.533285 4.421760 9.433927 5.597708 48 H 3.435156 5.727179 5.397663 10.191034 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430904 1.402046 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969125 9.001197 8.951522 7.851818 6.651571 27 C 8.629576 9.523757 9.272715 8.061656 6.992807 28 C 10.015881 10.908191 10.631946 9.400235 8.358343 29 C 10.781464 11.774888 11.625483 10.447697 9.322475 30 C 10.267532 11.364181 11.378695 10.293610 9.075454 31 C 8.911663 10.034846 10.111946 9.078067 7.825090 32 H 7.842152 8.271943 7.995020 7.246023 6.760632 33 H 9.008447 9.964267 10.021280 9.128914 8.081796 34 H 5.033254 5.923273 5.770245 4.663025 3.473506 35 H 6.797714 8.063962 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412730 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177810 8.955688 8.572884 7.310724 6.345550 42 H 11.860107 12.841118 12.662306 11.464765 10.363034 43 H 11.002490 12.152006 12.249440 11.209530 9.957845 44 H 7.009831 8.164819 8.485271 7.726522 6.497999 45 H 5.332668 6.430652 6.739302 6.041348 4.860199 46 H 6.416355 7.395327 7.257581 6.091039 4.863680 47 H 6.811942 7.961174 8.093210 7.110819 5.799057 48 H 7.819024 8.911513 8.890392 7.765931 6.489638 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422688 6.202816 6.990152 7.062975 33 H 3.023753 3.494103 3.862148 3.852097 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101102 36 H 7.271915 8.291042 9.587808 10.018604 9.198268 37 H 8.272814 9.075214 10.448447 11.099826 10.460958 38 H 9.976794 10.542745 11.928105 12.766005 12.310989 39 H 8.078130 8.101687 9.384566 10.524638 10.513312 40 H 5.842197 6.070957 7.414480 8.425340 8.267211 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685966 4.787277 5.492700 5.259216 47 H 4.009713 4.749344 5.680522 6.003730 5.435137 48 H 2.665282 3.207411 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969357 4.922949 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828064 8.716040 8.491586 5.176622 5.218849 37 H 9.081381 8.303352 9.184862 5.562232 6.814861 38 H 10.966955 9.020304 10.801448 6.945577 8.936776 39 H 9.376432 7.299156 9.407934 4.962588 8.061072 40 H 7.075014 6.415141 7.504607 2.705071 5.604127 41 H 3.371173 5.063760 4.074932 3.175280 4.530897 42 H 3.392059 7.749067 4.614315 6.934011 6.070670 43 H 2.137671 7.868336 3.948382 6.553170 4.571866 44 H 2.794453 5.162732 2.689580 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053847 46 H 4.260979 7.304634 6.152230 2.619818 3.063715 47 H 4.434543 8.526435 6.747287 3.867970 2.518158 48 H 3.081187 7.766449 5.620255 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324950 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734809 9.995702 7.248871 5.381755 42 H 11.086741 12.184360 13.836683 11.499566 9.446321 43 H 9.712738 11.112605 13.068036 11.481104 9.189817 44 H 5.968985 7.012508 8.966034 8.252799 6.073934 45 H 4.769152 5.426123 7.242940 6.626434 4.572967 46 H 5.815109 6.862373 8.426552 6.310627 3.969440 47 H 5.433245 7.012691 8.901425 7.516264 5.117754 48 H 6.732371 8.112310 9.908608 8.019867 5.635955 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524194 6.456854 6.094371 4.759446 4.398747 47 H 4.917298 6.927239 6.016208 4.914887 4.843466 48 H 3.562546 5.190042 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595926257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051951913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 2261 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3335 927. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000256 -0.000003108 -0.000001881 2 9 -0.000000514 -0.000001501 -0.000000875 3 9 0.000002212 0.000002847 0.000001376 4 8 0.000000674 0.000000797 0.000000408 5 7 -0.000002155 0.000000623 0.000001061 6 7 -0.000002256 0.000001405 0.000001428 7 7 -0.000002786 0.000002190 0.000002180 8 7 0.000000483 -0.000000942 -0.000000796 9 7 0.000000001 0.000001766 0.000001096 10 6 -0.000002777 0.000002416 0.000002032 11 6 -0.000002293 0.000001219 0.000001215 12 6 -0.000001403 -0.000000270 0.000000104 13 6 0.000000088 -0.000000168 -0.000000074 14 6 0.000000828 -0.000001195 -0.000001069 15 6 0.000002320 -0.000001106 -0.000001259 16 6 0.000000407 -0.000001716 -0.000001098 17 6 -0.000000461 -0.000002669 -0.000001623 18 6 -0.000000117 -0.000001427 -0.000001035 19 6 -0.000000002 0.000001237 0.000000754 20 6 -0.000000008 -0.000000798 -0.000000573 21 6 -0.000000767 -0.000001279 -0.000000475 22 6 -0.000000715 -0.000000624 -0.000000227 23 6 0.000000080 0.000000488 0.000000314 24 6 0.000000765 0.000000973 0.000000590 25 6 0.000000845 0.000000296 -0.000000004 26 6 0.000000515 0.000000289 0.000000071 27 6 0.000001222 0.000001369 0.000000674 28 6 0.000001540 0.000001817 0.000000701 29 6 0.000001141 0.000001070 0.000000474 30 6 0.000000510 -0.000000074 -0.000000093 31 6 0.000000264 -0.000000394 -0.000000466 32 1 -0.000003075 0.000003049 0.000002676 33 1 -0.000002315 0.000000811 0.000000988 34 1 0.000000554 0.000000489 0.000000130 35 1 0.000000385 -0.000001965 -0.000001356 36 1 -0.000000763 -0.000003297 -0.000002016 37 1 -0.000001388 -0.000002111 -0.000001059 38 1 -0.000001341 -0.000000944 -0.000000327 39 1 0.000001337 0.000001866 0.000000895 40 1 0.000001325 0.000000672 0.000000126 41 1 0.000001534 0.000001955 0.000000971 42 1 0.000001463 0.000001380 0.000000586 43 1 0.000000236 -0.000000656 -0.000000454 44 1 -0.000001847 -0.000001016 -0.000000210 45 1 -0.000001734 -0.000000681 -0.000000052 46 1 0.000002784 -0.000000365 -0.000000845 47 1 0.000002792 -0.000001867 -0.000001835 48 1 0.000002667 -0.000000851 -0.000001150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001388 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 0.000000037 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= 3.96D-11 DEPred=-6.97D-12 R=-5.68D+00 Trust test=-5.68D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.44149169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-8.253829D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981728 6.703366 2 9 0 -2.019126 10.795482 2.824706 3 9 0 2.458107 9.483320 0.049523 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084609 11.154930 5.098721 6 7 0 2.103596 10.869121 5.935405 7 7 0 2.711651 12.476439 4.463107 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270359 11.915542 10 6 0 3.051750 11.688494 5.515758 11 6 0 1.465382 12.105471 4.226603 12 6 0 -0.144991 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375313 7.097886 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295844 8.059984 18 6 0 -0.887851 7.036261 7.763465 19 6 0 3.017120 4.742022 11.213143 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089559 6.420079 10.051925 22 6 0 0.857725 5.856842 10.892158 23 6 0 2.035655 5.320762 10.350528 24 6 0 2.253397 5.355779 8.965937 25 6 0 1.296616 5.918290 8.134725 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200297 9.326766 2.029629 28 6 0 1.345772 9.805285 0.735363 29 6 0 0.387843 10.604194 0.126931 30 6 0 -0.755478 10.928776 0.851344 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022041 11.722461 5.992464 33 1 0 0.810998 12.491640 3.458161 34 1 0 0.855568 7.946884 5.349865 35 1 0 -2.243422 8.954074 4.123288 36 1 0 -2.739602 7.103068 8.977560 37 1 0 -0.985858 6.854412 10.483509 38 1 0 0.697909 5.836675 11.965256 39 1 0 3.166197 4.940367 8.551266 40 1 0 1.456549 5.940829 7.062121 41 1 0 1.970597 8.710536 2.476549 42 1 0 0.536251 10.961487 -0.886376 43 1 0 -1.537082 11.549959 0.426745 44 1 0 -0.973298 11.057950 4.870498 45 1 0 -0.280341 10.077085 6.175392 46 1 0 -0.495812 6.482835 3.648752 47 1 0 -2.271329 6.491208 3.599232 48 1 0 -1.345530 7.410963 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241398 4.795003 0.000000 5 N 5.412414 3.864390 5.493194 2.824617 0.000000 6 N 5.910256 5.165143 6.057206 3.048401 1.349096 7 N 7.602417 5.281119 5.338799 4.407882 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619930 13.031490 8.923525 10.065971 10 C 7.191938 5.809734 5.924098 3.986392 2.080445 11 C 6.560654 3.977836 5.030823 3.744482 1.345030 12 C 4.052735 3.006708 5.793421 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744722 3.804173 5.649428 2.945058 5.024435 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299911 9.521807 4.943128 5.870295 18 C 2.541923 6.308951 8.757193 4.029347 5.287239 19 C 8.184716 11.505391 12.141615 7.890483 9.068966 20 C 3.980243 7.582669 9.428238 4.687317 5.980281 21 C 4.700862 8.666029 10.766712 6.000073 6.952101 22 C 6.075454 9.886871 11.544492 6.878657 7.853987 23 C 6.760071 10.151444 11.118276 6.680707 7.907179 24 C 6.290422 9.249839 9.827560 5.533091 7.067642 25 C 4.973109 7.935833 8.912295 4.403708 6.056786 26 C 5.254105 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574783 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984312 6.884016 6.540505 4.705182 3.122399 33 H 6.735186 3.359734 4.835470 4.234688 2.133798 34 H 4.082473 4.770200 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788782 37 H 4.427232 8.675076 11.297792 6.503520 7.195640 38 H 6.777359 10.748102 12.584952 7.897620 8.693830 39 H 7.115856 9.693473 9.665374 5.728338 7.407689 40 H 4.910990 7.321452 7.920158 3.569716 5.583917 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013277 43 H 7.365883 2.559652 4.513849 5.766150 5.371841 44 H 4.112573 2.312554 6.123382 3.364487 2.072794 45 H 3.470340 3.842728 6.736314 2.720303 2.045497 46 H 4.222265 4.647414 5.539223 2.601402 5.140876 47 H 3.518838 4.380670 6.627272 3.931908 5.938105 48 H 4.645732 3.477142 4.927385 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380605 0.000000 9 N 9.068412 11.139878 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203607 1.321642 5.615922 11.226376 2.086229 12 C 2.429331 3.594723 3.342535 9.958030 3.465685 13 C 3.269804 4.340611 2.936964 9.934408 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831416 3.157243 10.328865 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984671 7.994716 2.304952 7.760336 7.305166 18 C 5.194359 7.310562 1.376132 6.856446 6.497377 19 C 8.138205 10.270224 6.471682 1.163244 8.984145 20 C 5.559811 7.790015 2.454844 5.389724 6.779432 21 C 6.445900 8.704089 3.724365 4.831495 7.628946 22 C 7.158528 9.412162 4.867718 3.508887 8.229677 23 C 7.090995 9.290986 5.075290 2.592341 8.059495 24 C 6.293131 8.437373 4.238788 3.509740 7.255644 25 C 5.477130 7.648034 2.858156 4.832671 6.575313 26 C 3.964585 4.233875 4.395561 11.256473 4.548125 27 C 4.295335 4.257516 5.159175 11.407782 4.599862 28 C 5.361575 4.785056 6.514159 12.717353 5.413780 29 C 6.062374 5.263821 7.187358 13.814385 6.108320 30 C 5.833142 5.240332 6.663799 13.698330 6.068683 31 C 4.854142 4.745710 5.331748 12.485017 5.339371 32 H 2.100447 2.150474 6.321508 9.521522 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231084 4.974762 1.877824 8.086147 4.341702 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847950 8.886482 3.348829 7.721689 8.157815 37 H 6.807926 9.029065 4.065809 5.637416 8.021793 38 H 7.978757 10.218800 5.828278 3.489238 9.021107 39 H 6.566732 8.585571 4.881133 3.491243 7.400312 40 H 5.096688 7.144534 2.510964 5.648938 6.162107 41 H 4.079322 4.321758 4.904912 10.593073 4.390207 42 H 7.000129 5.970294 8.263760 14.812608 6.916907 43 H 6.638028 5.933154 7.425975 14.616240 6.853804 44 H 3.261435 3.969500 4.054150 10.892016 4.124919 45 H 2.523503 4.200100 2.743279 9.134702 3.759599 46 H 5.587952 6.846479 2.960308 9.582365 6.570372 47 H 6.615421 7.835774 3.473626 10.542385 7.682449 48 H 6.030454 6.810518 4.158382 11.272829 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501838 2.481118 17 C 7.160559 4.732106 4.781804 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268398 8.882169 8.852264 8.889933 9.229544 20 C 7.312350 5.297715 5.226337 4.916487 5.464770 21 C 8.287092 6.321782 6.462874 6.129972 6.764716 22 C 9.156649 7.397743 7.523701 7.324269 7.872980 23 C 9.157508 7.596265 7.556290 7.515289 7.904202 24 C 8.284961 6.770647 6.533829 6.570067 6.832349 25 C 7.320048 5.580435 5.284996 5.210182 5.524698 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631827 3.688566 28 C 4.182573 4.690997 3.804189 4.784422 4.698674 29 C 4.496914 5.048156 4.346782 5.135736 5.139439 30 C 4.208231 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522502 4.802870 5.820026 34 H 4.350567 2.660071 1.921381 2.476193 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079450 5.685586 5.840669 4.953335 5.698097 37 H 8.528251 6.466950 6.754123 6.299304 7.053278 38 H 9.988672 8.252642 8.483761 8.258401 8.858908 39 H 8.540152 7.240200 6.881385 7.045738 7.166038 40 H 6.785503 5.114547 4.578938 4.582304 4.737124 41 H 3.852728 3.801178 2.722401 3.875237 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874660 5.049288 4.694473 5.099544 5.381283 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032364 2.500799 3.716956 1.403091 22 C 5.971952 4.410330 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496713 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574373 11.408202 7.713345 32 H 6.750061 7.912173 7.014553 8.774502 7.084399 33 H 5.677943 7.566269 7.154222 11.183170 8.003303 34 H 2.417685 4.136965 3.113552 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593855 2.152746 41 H 4.889910 7.112157 6.239022 9.652585 6.843386 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763865 8.638427 13.543823 9.826005 44 H 3.362193 5.082797 4.954851 9.800180 6.064192 45 H 2.556704 3.870139 3.483914 8.044569 4.413736 46 H 2.756317 4.798900 4.170232 8.520043 5.051937 47 H 2.703363 4.533279 4.421757 9.433928 5.597706 48 H 3.435156 5.727177 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969138 9.001208 8.951524 7.851809 6.651561 27 C 8.629588 9.523768 9.272716 8.061645 6.992796 28 C 10.015893 10.908202 10.631947 9.400225 8.358332 29 C 10.781476 11.774899 11.625484 10.447688 9.322464 30 C 10.267545 11.364193 11.378697 10.293602 9.075445 31 C 8.911677 10.034858 10.111948 9.078059 7.825081 32 H 7.842176 8.271964 7.995012 7.245984 6.760594 33 H 9.008472 9.964288 10.021278 9.128889 8.081770 34 H 5.033266 5.923284 5.770247 4.663016 3.473494 35 H 6.797719 8.063966 8.383912 7.524649 6.151380 36 H 2.939975 4.261399 5.278705 5.289913 4.290119 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177821 8.955698 8.572885 7.310713 6.345538 42 H 11.860120 12.841129 12.662307 11.464755 10.363023 43 H 11.002503 12.152018 12.249442 11.209522 9.957836 44 H 7.009852 8.164837 8.485273 7.726508 6.497984 45 H 5.332691 6.430671 6.739304 6.041332 4.860181 46 H 6.416354 7.395327 7.257585 6.091047 4.863688 47 H 6.811932 7.961166 8.093211 7.110827 5.799066 48 H 7.819024 8.911514 8.890396 7.765937 6.489643 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422699 6.202830 6.990165 7.062984 33 H 3.023745 3.494092 3.862138 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271917 8.291043 9.587808 10.018605 9.198270 37 H 8.272836 9.075235 10.448469 11.099848 10.460981 38 H 9.976810 10.542762 11.928122 12.766023 12.311006 39 H 8.078113 8.101667 9.384547 10.524620 10.513295 40 H 5.842174 6.070932 7.414457 8.425318 8.267191 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955808 4.027124 45 H 3.453105 4.465716 5.684368 6.108044 5.412635 46 H 3.330246 3.685958 4.787268 5.492692 5.259212 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967528 4.284912 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375217 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969353 4.922940 0.000000 35 H 2.821327 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716043 8.491598 5.176625 5.218848 37 H 9.081404 8.303399 9.184908 5.562252 6.814870 38 H 10.966972 9.020343 10.801482 6.945592 8.936782 39 H 9.376416 7.299092 9.407890 4.962572 8.061067 40 H 7.074995 6.415075 7.504558 2.705043 5.604121 41 H 3.371173 5.063771 4.074920 3.175279 4.530896 42 H 3.392059 7.749081 4.614309 6.934010 6.070669 43 H 2.137670 7.868344 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152219 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620247 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324936 0.000000 38 H 4.727215 2.463013 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756825 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734828 9.995718 7.248850 5.381728 42 H 11.086742 12.184382 13.836701 11.499547 9.446299 43 H 9.712741 11.112628 13.068054 11.481088 9.189798 44 H 5.968993 7.012545 8.966061 8.252775 6.073903 45 H 4.769160 5.426163 7.242968 6.626407 4.572931 46 H 5.815108 6.862369 8.426550 6.310639 3.969456 47 H 5.433237 7.012676 8.901413 7.516278 5.117773 48 H 6.732368 8.112309 9.908607 8.019875 5.635964 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506314 0.000000 45 H 4.540443 7.163627 6.065946 1.773424 0.000000 46 H 3.524186 6.456846 6.094367 4.759446 4.398747 47 H 4.917293 6.927234 6.016207 4.914888 4.843464 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593878771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049904538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3617 722. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000197 -0.000003095 -0.000002036 2 9 -0.000000447 -0.000001530 -0.000000881 3 9 0.000002193 0.000002870 0.000001363 4 8 0.000000613 0.000000793 0.000000335 5 7 -0.000001963 0.000000751 0.000000821 6 7 -0.000002307 0.000001462 0.000001430 7 7 -0.000002849 0.000002254 0.000002035 8 7 0.000000388 -0.000000917 -0.000000650 9 7 0.000000092 0.000001734 0.000001173 10 6 -0.000002723 0.000002252 0.000002186 11 6 -0.000002469 0.000001217 0.000001419 12 6 -0.000001471 -0.000000439 0.000000079 13 6 0.000000232 -0.000000071 -0.000000148 14 6 0.000000734 -0.000001352 -0.000000940 15 6 0.000002387 -0.000001050 -0.000001191 16 6 0.000000353 -0.000001598 -0.000001215 17 6 -0.000000404 -0.000002664 -0.000001672 18 6 0.000000073 -0.000001535 -0.000000948 19 6 -0.000000123 0.000001272 0.000000634 20 6 0.000000001 -0.000000825 -0.000000439 21 6 -0.000000756 -0.000001212 -0.000000733 22 6 -0.000000628 -0.000000631 -0.000000264 23 6 0.000000015 0.000000524 0.000000414 24 6 0.000000745 0.000000966 0.000000511 25 6 0.000000706 0.000000296 0.000000070 26 6 0.000000547 0.000000282 0.000000065 27 6 0.000001242 0.000001430 0.000000599 28 6 0.000001540 0.000001731 0.000000917 29 6 0.000001235 0.000001072 0.000000388 30 6 0.000000519 -0.000000038 -0.000000201 31 6 0.000000156 -0.000000454 -0.000000194 32 1 -0.000003024 0.000003076 0.000002666 33 1 -0.000002276 0.000000779 0.000001045 34 1 0.000000558 0.000000449 0.000000237 35 1 0.000000368 -0.000001948 -0.000001359 36 1 -0.000000724 -0.000003332 -0.000001963 37 1 -0.000001374 -0.000002070 -0.000001064 38 1 -0.000001332 -0.000000912 -0.000000320 39 1 0.000001329 0.000001824 0.000000890 40 1 0.000001307 0.000000646 0.000000122 41 1 0.000001484 0.000001994 0.000000930 42 1 0.000001448 0.000001395 0.000000575 43 1 0.000000199 -0.000000632 -0.000000480 44 1 -0.000001846 -0.000000998 -0.000000290 45 1 -0.000001734 -0.000000643 -0.000000036 46 1 0.000002741 -0.000000366 -0.000000866 47 1 0.000002775 -0.000001896 -0.000001857 48 1 0.000002666 -0.000000861 -0.000001155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000037 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= -3.91D-11 DEPred=-8.25D-12 R= 4.74D+00 Trust test= 4.74D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.70559530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-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 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 -0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D11 3.13875 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3.14067 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 -0.00000 -0.00000 -0.00417 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-9.709067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981727 6.703364 2 9 0 -2.019128 10.795474 2.824705 3 9 0 2.458118 9.483337 0.049530 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084603 11.154929 5.098722 6 7 0 2.103593 10.869119 5.935402 7 7 0 2.711637 12.476451 4.463114 8 7 0 -0.528919 7.361611 6.475420 9 7 0 3.815433 4.270356 11.915541 10 6 0 3.051742 11.688499 5.515758 11 6 0 1.465369 12.105479 4.226612 12 6 0 -0.144995 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387787 8.320197 4.370312 15 6 0 -1.375308 7.097879 3.445198 16 6 0 -1.519083 7.872599 5.797874 17 6 0 -2.201533 7.295846 8.059983 18 6 0 -0.887849 7.036260 7.763463 19 6 0 3.017119 4.742020 11.213141 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089542 6.420114 10.051926 22 6 0 0.857742 5.856876 10.892159 23 6 0 2.035654 5.320760 10.350526 24 6 0 2.253379 5.355743 8.965932 25 6 0 1.296599 5.918254 8.134720 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200302 9.326772 2.029632 28 6 0 1.345779 9.805296 0.735368 29 6 0 0.387849 10.604202 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898597 10.448952 2.144232 32 1 0 4.022035 11.722467 5.992461 33 1 0 0.810979 12.491651 3.458174 34 1 0 0.855569 7.946880 5.349864 35 1 0 -2.243422 8.954066 4.123283 36 1 0 -2.739598 7.103070 8.977561 37 1 0 -0.985826 6.854475 10.483511 38 1 0 0.697940 5.836736 11.965261 39 1 0 3.166165 4.940303 8.551259 40 1 0 1.456519 5.940768 7.062113 41 1 0 1.970604 8.710544 2.476553 42 1 0 0.536258 10.961499 -0.886370 43 1 0 -1.537081 11.549958 0.426746 44 1 0 -0.973303 11.057943 4.870496 45 1 0 -0.280346 10.077080 6.175392 46 1 0 -0.495807 6.482829 3.648752 47 1 0 -2.271324 6.491201 3.599225 48 1 0 -1.345521 7.410956 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412407 3.864390 5.493187 2.824620 0.000000 6 N 5.910252 5.165142 6.057191 3.048398 1.349096 7 N 7.602410 5.281118 5.338794 4.407890 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346034 9 N 9.345298 12.619927 13.031488 8.923523 10.065971 10 C 7.191933 5.809732 5.924084 3.986394 2.080445 11 C 6.560646 3.977835 5.030824 3.744491 1.345030 12 C 4.052728 3.006708 5.793417 2.422943 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744726 3.804172 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247550 17 C 1.715163 6.299906 9.521807 4.943125 5.870288 18 C 2.541923 6.308947 8.757194 4.029344 5.287234 19 C 8.184714 11.505388 12.141614 7.890481 9.068966 20 C 3.980243 7.582666 9.428238 4.687315 5.980278 21 C 4.700863 8.666014 10.766700 6.000058 6.952073 22 C 6.075454 9.886858 11.544480 6.878644 7.853963 23 C 6.760069 10.151440 11.118275 6.680705 7.907178 24 C 6.290419 9.249847 9.827572 5.533101 7.067666 25 C 4.973106 7.935841 8.912308 4.403720 6.056813 26 C 5.254104 2.376366 3.627590 2.356926 2.961218 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847049 3.620509 2.355493 4.945424 5.050489 30 C 6.924628 2.347068 3.613778 4.796094 4.634354 31 C 5.592078 1.355991 4.072803 3.683832 3.627740 32 H 7.984309 6.884014 6.540487 4.705182 3.122399 33 H 6.735176 3.359733 4.835481 4.234699 2.133798 34 H 4.082472 4.770199 5.746512 0.978423 3.226005 35 H 2.858041 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211835 10.601492 6.004567 6.788774 37 H 4.427233 8.675050 11.297770 6.503496 7.195591 38 H 6.777359 10.748083 12.584933 7.897602 8.693792 39 H 7.115853 9.693489 9.665396 5.728358 7.407732 40 H 4.910985 7.321471 7.920184 3.569746 5.583968 41 H 6.562220 4.515097 2.593321 2.247237 3.692667 42 H 8.885880 4.508840 2.598926 5.990174 6.013271 43 H 7.365880 2.559652 4.513849 5.766150 5.371837 44 H 4.112565 2.312553 6.123377 3.364487 2.072793 45 H 3.470332 3.842728 6.736312 2.720304 2.045498 46 H 4.222267 4.647415 5.539234 2.601402 5.140878 47 H 3.518845 4.380667 6.627279 3.931908 5.938105 48 H 4.645737 3.477143 4.927391 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380608 0.000000 9 N 9.068413 11.139884 7.617360 0.000000 10 C 1.321541 1.358160 5.697722 9.826967 0.000000 11 C 2.203607 1.321642 5.615924 11.226379 2.086229 12 C 2.429332 3.594723 3.342534 9.958028 3.465685 13 C 3.269801 4.340615 2.936963 9.934406 4.233513 14 C 4.597417 5.838522 2.467392 10.020239 5.689193 15 C 5.703167 6.831420 3.157241 10.328861 6.705205 16 C 4.703384 6.393436 1.304071 8.880262 5.960967 17 C 5.984666 7.994709 2.304952 7.760334 7.305161 18 C 5.194357 7.310560 1.376132 6.856445 6.497375 19 C 8.138206 10.270230 6.471681 1.163244 8.984150 20 C 5.559810 7.790015 2.454844 5.389723 6.779432 21 C 6.445871 8.704059 3.724361 4.831495 7.628916 22 C 7.158503 9.412137 4.867715 3.508887 8.229651 23 C 7.090996 9.290990 5.075289 2.592341 8.059499 24 C 6.293160 8.437408 4.238790 3.509739 7.255679 25 C 5.477161 7.648069 2.858159 4.832670 6.575348 26 C 3.964579 4.233876 4.395560 11.256470 4.548121 27 C 4.295323 4.257516 5.159176 11.407780 4.599854 28 C 5.361562 4.785052 6.514160 12.717350 5.413768 29 C 6.062363 5.263815 7.187358 13.814382 6.108309 30 C 5.833134 5.240327 6.663798 13.698328 6.068676 31 C 4.854137 4.745709 5.331746 12.485014 5.339367 32 H 2.100448 2.150474 6.321511 9.521529 1.081604 33 H 3.231117 2.150031 6.100525 12.171420 3.146382 34 H 3.231083 4.974769 1.877823 8.086144 4.341706 35 H 5.084067 6.088948 3.317827 10.925481 6.120038 36 H 6.847944 8.886473 3.348828 7.721685 8.157809 37 H 6.807875 9.029010 4.065802 5.637417 8.021740 38 H 7.978717 10.218757 5.828274 3.489238 9.021064 39 H 6.566782 8.585631 4.881136 3.491242 7.400372 40 H 5.096747 7.144598 2.510970 5.648938 6.162172 41 H 4.079309 4.321760 4.904913 10.593071 4.390198 42 H 7.000117 5.970287 8.263761 14.812606 6.916895 43 H 6.638022 5.933149 7.425974 14.616238 6.853797 44 H 3.261437 3.969498 4.054149 10.892014 4.124919 45 H 2.523506 4.200100 2.743278 9.134700 3.759601 46 H 5.587950 6.846487 2.960305 9.582360 6.570374 47 H 6.615420 7.835778 3.473627 10.542384 7.682450 48 H 6.030449 6.810521 4.158380 11.272824 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412309 2.952890 2.505848 1.501838 2.481118 17 C 7.160550 4.732098 4.781801 3.914735 4.692343 18 C 6.613920 4.330550 4.227247 3.662227 4.346128 19 C 10.268401 8.882166 8.852261 8.889931 9.229541 20 C 7.312348 5.297711 5.226335 4.916486 5.464770 21 C 8.287063 6.321758 6.462860 6.129967 6.764718 22 C 9.156625 7.397723 7.523688 7.324265 7.872981 23 C 9.157509 7.596262 7.556288 7.515287 7.904200 24 C 8.284990 6.770662 6.533839 6.570069 6.832343 25 C 7.320078 5.580453 5.285007 5.210185 5.524691 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688572 28 C 4.182574 4.690994 3.804189 4.784424 4.698680 29 C 4.496913 5.048153 4.346782 5.135738 5.139445 30 C 4.208229 4.366491 3.844374 4.425791 4.667766 31 C 3.559314 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550276 33 H 1.080671 2.848672 3.522509 4.802873 5.820034 34 H 4.350575 2.660072 1.921381 2.476194 3.053746 35 H 4.867977 2.746272 2.170260 1.093125 2.158437 36 H 8.079440 5.685578 5.840666 4.953336 5.698101 37 H 8.528199 6.466910 6.754098 6.299295 7.053282 38 H 9.988632 8.252612 8.483742 8.258395 8.858911 39 H 8.540201 7.240229 6.881403 7.045743 7.166029 40 H 6.785560 5.114585 4.578964 4.582310 4.737112 41 H 3.852733 3.801176 2.722401 3.875240 3.838501 42 H 5.321139 6.093245 5.431090 6.189598 6.110984 43 H 4.874657 5.049287 4.694473 5.099544 5.381285 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500798 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759971 2.451511 2.424577 25 C 4.148297 3.760355 2.481850 3.717579 1.402858 26 C 3.850555 6.217556 5.716514 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516498 7.877231 11.756439 8.695975 29 C 6.577051 8.976824 8.524915 12.813361 9.496712 30 C 5.864424 8.200837 7.933888 12.644178 9.045524 31 C 4.513502 6.829043 6.574370 11.408199 7.713342 32 H 6.750062 7.912169 7.014553 8.774509 7.084401 33 H 5.677942 7.566258 7.154217 11.183172 8.003300 34 H 2.417685 4.136962 3.113550 7.022923 3.710319 35 H 2.120965 4.271891 4.332028 9.781651 5.694079 36 H 3.491738 1.081029 2.215281 6.611517 2.942009 37 H 4.824534 2.747042 2.727876 4.584582 2.163027 38 H 6.862695 5.078103 4.648514 2.672579 3.409081 39 H 6.175033 5.882356 4.631273 2.673415 3.409659 40 H 3.766229 4.026577 2.681055 4.593855 2.152745 41 H 4.889912 7.112158 6.239023 9.652583 6.843386 42 H 7.644923 10.048370 9.604957 13.828766 10.569446 43 H 6.509402 8.763862 8.638425 13.543821 9.826002 44 H 3.362190 5.082789 4.954845 9.800178 6.064188 45 H 2.556703 3.870130 3.483908 8.044567 4.413732 46 H 2.756316 4.798902 4.170231 8.520039 5.051935 47 H 2.703365 4.533286 4.421761 9.433927 5.597708 48 H 3.435156 5.727180 5.397663 10.191033 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969124 9.001196 8.951522 7.851819 6.651572 27 C 8.629575 9.523756 9.272714 8.061656 6.992808 28 C 10.015880 10.908190 10.631945 9.400236 8.358344 29 C 10.781463 11.774887 11.625483 10.447698 9.322475 30 C 10.267531 11.364180 11.378695 10.293611 9.075455 31 C 8.911662 10.034845 10.111946 9.078068 7.825091 32 H 7.842147 8.271938 7.995017 7.246023 6.760633 33 H 9.008444 9.964264 10.021278 9.128915 8.081797 34 H 5.033252 5.923272 5.770245 4.663025 3.473506 35 H 6.797714 8.063962 8.383910 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177808 8.955686 8.572884 7.310725 6.345551 42 H 11.860106 12.841117 12.662305 11.464766 10.363035 43 H 11.002488 12.152005 12.249439 11.209531 9.957845 44 H 7.009829 8.164818 8.485271 7.726523 6.498000 45 H 5.332666 6.430650 6.739301 6.041349 4.860201 46 H 6.416356 7.395327 7.257581 6.091039 4.863679 47 H 6.811943 7.961175 8.093211 7.110819 5.799056 48 H 7.819024 8.911513 8.890392 7.765931 6.489637 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422688 6.202815 6.990152 7.062975 33 H 3.023754 3.494104 3.862148 3.852098 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101102 36 H 7.271915 8.291042 9.587808 10.018604 9.198268 37 H 8.272812 9.075212 10.448445 11.099824 10.460956 38 H 9.976792 10.542743 11.928103 12.766003 12.310987 39 H 8.078131 8.101688 9.384568 10.524639 10.513313 40 H 5.842198 6.070959 7.414482 8.425341 8.267212 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903728 4.955803 4.027120 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685966 4.787278 5.492700 5.259217 47 H 4.009713 4.749345 5.680522 6.003730 5.435137 48 H 2.665282 3.207412 3.967534 4.284918 3.887970 31 32 33 34 35 31 C 0.000000 32 H 6.375212 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969356 4.922949 0.000000 35 H 2.821326 7.100269 4.720831 3.481762 0.000000 36 H 7.828064 8.716038 8.491585 5.176622 5.218849 37 H 9.081379 8.303345 9.184858 5.562231 6.814860 38 H 10.966953 9.020298 10.801443 6.945575 8.936775 39 H 9.376433 7.299158 9.407936 4.962589 8.061073 40 H 7.075016 6.415144 7.504610 2.705074 5.604128 41 H 3.371173 5.063760 4.074933 3.175281 4.530898 42 H 3.392059 7.749067 4.614315 6.934011 6.070670 43 H 2.137671 7.868336 3.948383 6.553170 4.571866 44 H 2.794453 5.162732 2.689579 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053846 46 H 4.260979 7.304634 6.152231 2.619818 3.063715 47 H 4.434543 8.526435 6.747287 3.867971 2.518158 48 H 3.081187 7.766449 5.620255 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324952 0.000000 38 H 4.727221 2.463015 0.000000 39 H 6.303755 4.963536 4.307103 0.000000 40 H 4.756814 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734807 9.995700 7.248872 5.381757 42 H 11.086741 12.184358 13.836681 11.499568 9.446323 43 H 9.712738 11.112603 13.068035 11.481105 9.189818 44 H 5.968985 7.012505 8.966032 8.252801 6.073936 45 H 4.769151 5.426119 7.242937 6.626437 4.572970 46 H 5.815110 6.862374 8.426553 6.310627 3.969439 47 H 5.433246 7.012693 8.901427 7.516263 5.117752 48 H 6.732372 8.112310 9.908608 8.019867 5.635954 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952276 4.506311 0.000000 45 H 4.540441 7.163625 6.065944 1.773425 0.000000 46 H 3.524195 6.456854 6.094372 4.759446 4.398747 47 H 4.917299 6.927239 6.016208 4.914887 4.843465 48 H 3.562546 5.190043 4.588582 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596502386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052528036 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3123 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000267 -0.000003098 -0.000001891 2 9 -0.000000511 -0.000001501 -0.000000878 3 9 0.000002211 0.000002847 0.000001378 4 8 0.000000677 0.000000801 0.000000415 5 7 -0.000002120 0.000000667 0.000001044 6 7 -0.000002268 0.000001393 0.000001435 7 7 -0.000002817 0.000002207 0.000002135 8 7 0.000000470 -0.000000957 -0.000000755 9 7 0.000000018 0.000001754 0.000001111 10 6 -0.000002775 0.000002391 0.000002070 11 6 -0.000002328 0.000001201 0.000001204 12 6 -0.000001396 -0.000000248 0.000000108 13 6 0.000000066 -0.000000177 -0.000000074 14 6 0.000000839 -0.000001181 -0.000001072 15 6 0.000002309 -0.000001115 -0.000001268 16 6 0.000000393 -0.000001720 -0.000001098 17 6 -0.000000391 -0.000002684 -0.000001636 18 6 -0.000000100 -0.000001442 -0.000000995 19 6 0.000000099 0.000001181 0.000000844 20 6 -0.000000032 -0.000000779 -0.000000614 21 6 -0.000000774 -0.000001276 -0.000000510 22 6 -0.000000829 -0.000000569 -0.000000189 23 6 0.000000066 0.000000493 0.000000301 24 6 0.000000766 0.000000984 0.000000468 25 6 0.000000803 0.000000322 -0.000000010 26 6 0.000000533 0.000000279 0.000000059 27 6 0.000001214 0.000001367 0.000000681 28 6 0.000001540 0.000001819 0.000000697 29 6 0.000001152 0.000001064 0.000000471 30 6 0.000000502 -0.000000069 -0.000000090 31 6 0.000000254 -0.000000394 -0.000000461 32 1 -0.000003058 0.000003050 0.000002685 33 1 -0.000002294 0.000000805 0.000001010 34 1 0.000000556 0.000000490 0.000000121 35 1 0.000000390 -0.000001965 -0.000001358 36 1 -0.000000769 -0.000003293 -0.000002017 37 1 -0.000001381 -0.000002119 -0.000001058 38 1 -0.000001338 -0.000000949 -0.000000313 39 1 0.000001355 0.000001858 0.000000893 40 1 0.000001329 0.000000668 0.000000142 41 1 0.000001532 0.000001957 0.000000971 42 1 0.000001463 0.000001381 0.000000584 43 1 0.000000233 -0.000000654 -0.000000453 44 1 -0.000001845 -0.000001024 -0.000000199 45 1 -0.000001733 -0.000000685 -0.000000059 46 1 0.000002789 -0.000000365 -0.000000843 47 1 0.000002795 -0.000001864 -0.000001834 48 1 0.000002667 -0.000000850 -0.000001149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001388 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 0.000000036 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= 3.32D-11 DEPred=-9.71D-12 R=-3.42D+00 Trust test=-3.42D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.63649191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -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 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.519672D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981728 6.703366 2 9 0 -2.019126 10.795482 2.824706 3 9 0 2.458107 9.483320 0.049523 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084609 11.154930 5.098721 6 7 0 2.103596 10.869121 5.935405 7 7 0 2.711651 12.476439 4.463106 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270359 11.915542 10 6 0 3.051749 11.688494 5.515758 11 6 0 1.465382 12.105471 4.226603 12 6 0 -0.144991 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375313 7.097886 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295844 8.059984 18 6 0 -0.887851 7.036261 7.763465 19 6 0 3.017120 4.742022 11.213143 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089559 6.420080 10.051925 22 6 0 0.857725 5.856842 10.892158 23 6 0 2.035655 5.320762 10.350528 24 6 0 2.253396 5.355779 8.965937 25 6 0 1.296615 5.918290 8.134725 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200297 9.326766 2.029629 28 6 0 1.345772 9.805285 0.735363 29 6 0 0.387843 10.604194 0.126931 30 6 0 -0.755478 10.928776 0.851344 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022041 11.722462 5.992464 33 1 0 0.810997 12.491640 3.458161 34 1 0 0.855568 7.946884 5.349865 35 1 0 -2.243422 8.954074 4.123288 36 1 0 -2.739601 7.103068 8.977560 37 1 0 -0.985858 6.854412 10.483509 38 1 0 0.697909 5.836676 11.965256 39 1 0 3.166196 4.940367 8.551266 40 1 0 1.456549 5.940828 7.062121 41 1 0 1.970597 8.710536 2.476549 42 1 0 0.536251 10.961487 -0.886376 43 1 0 -1.537082 11.549959 0.426745 44 1 0 -0.973298 11.057950 4.870498 45 1 0 -0.280341 10.077085 6.175392 46 1 0 -0.495812 6.482835 3.648752 47 1 0 -2.271329 6.491208 3.599232 48 1 0 -1.345530 7.410962 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623640 4.241398 4.795003 0.000000 5 N 5.412414 3.864390 5.493194 2.824617 0.000000 6 N 5.910256 5.165143 6.057205 3.048401 1.349096 7 N 7.602417 5.281119 5.338798 4.407882 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619930 13.031490 8.923525 10.065971 10 C 7.191937 5.809734 5.924098 3.986392 2.080445 11 C 6.560654 3.977836 5.030823 3.744482 1.345030 12 C 4.052735 3.006708 5.793420 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744723 3.804173 5.649428 2.945058 5.024435 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299911 9.521807 4.943128 5.870295 18 C 2.541923 6.308951 8.757193 4.029347 5.287239 19 C 8.184716 11.505391 12.141615 7.890483 9.068966 20 C 3.980243 7.582669 9.428238 4.687317 5.980282 21 C 4.700862 8.666029 10.766712 6.000072 6.952101 22 C 6.075454 9.886871 11.544492 6.878656 7.853987 23 C 6.760071 10.151444 11.118276 6.680707 7.907179 24 C 6.290422 9.249839 9.827560 5.533091 7.067643 25 C 4.973109 7.935833 8.912295 4.403708 6.056787 26 C 5.254105 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574783 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984312 6.884016 6.540504 4.705182 3.122399 33 H 6.735186 3.359734 4.835470 4.234688 2.133798 34 H 4.082473 4.770200 5.746511 0.978423 3.226003 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788782 37 H 4.427232 8.675075 11.297792 6.503519 7.195639 38 H 6.777358 10.748102 12.584952 7.897620 8.693830 39 H 7.115856 9.693474 9.665374 5.728338 7.407690 40 H 4.910989 7.321453 7.920158 3.569716 5.583918 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013277 43 H 7.365883 2.559652 4.513849 5.766150 5.371841 44 H 4.112573 2.312554 6.123382 3.364487 2.072794 45 H 3.470340 3.842728 6.736314 2.720303 2.045497 46 H 4.222265 4.647414 5.539223 2.601402 5.140876 47 H 3.518838 4.380670 6.627272 3.931908 5.938105 48 H 4.645733 3.477142 4.927385 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380605 0.000000 9 N 9.068412 11.139879 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203607 1.321642 5.615922 11.226376 2.086229 12 C 2.429331 3.594723 3.342535 9.958030 3.465685 13 C 3.269804 4.340611 2.936964 9.934408 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831416 3.157243 10.328865 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984671 7.994716 2.304952 7.760336 7.305166 18 C 5.194360 7.310562 1.376132 6.856446 6.497377 19 C 8.138205 10.270225 6.471682 1.163244 8.984145 20 C 5.559812 7.790015 2.454844 5.389724 6.779432 21 C 6.445900 8.704089 3.724365 4.831495 7.628946 22 C 7.158528 9.412163 4.867718 3.508887 8.229677 23 C 7.090996 9.290986 5.075290 2.592341 8.059496 24 C 6.293132 8.437374 4.238788 3.509740 7.255645 25 C 5.477130 7.648035 2.858156 4.832671 6.575313 26 C 3.964585 4.233875 4.395561 11.256473 4.548125 27 C 4.295334 4.257516 5.159175 11.407782 4.599862 28 C 5.361575 4.785056 6.514159 12.717352 5.413780 29 C 6.062373 5.263821 7.187358 13.814385 6.108319 30 C 5.833141 5.240331 6.663799 13.698330 6.068683 31 C 4.854142 4.745710 5.331748 12.485017 5.339371 32 H 2.100447 2.150474 6.321508 9.521522 1.081604 33 H 3.231117 2.150031 6.100523 12.171418 3.146382 34 H 3.231084 4.974762 1.877824 8.086147 4.341703 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847950 8.886482 3.348829 7.721689 8.157815 37 H 6.807926 9.029064 4.065809 5.637416 8.021793 38 H 7.978757 10.218800 5.828278 3.489238 9.021107 39 H 6.566733 8.585572 4.881133 3.491243 7.400313 40 H 5.096688 7.144535 2.510964 5.648938 6.162108 41 H 4.079321 4.321758 4.904912 10.593073 4.390207 42 H 7.000129 5.970294 8.263760 14.812608 6.916906 43 H 6.638028 5.933154 7.425975 14.616240 6.853804 44 H 3.261435 3.969500 4.054150 10.892016 4.124919 45 H 2.523503 4.200100 2.743279 9.134702 3.759599 46 H 5.587952 6.846479 2.960308 9.582365 6.570372 47 H 6.615421 7.835774 3.473626 10.542385 7.682449 48 H 6.030454 6.810518 4.158382 11.272829 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501838 2.481118 17 C 7.160559 4.732106 4.781804 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268399 8.882169 8.852264 8.889933 9.229544 20 C 7.312350 5.297715 5.226337 4.916487 5.464770 21 C 8.287092 6.321782 6.462874 6.129972 6.764716 22 C 9.156649 7.397743 7.523701 7.324269 7.872980 23 C 9.157508 7.596265 7.556290 7.515289 7.904202 24 C 8.284962 6.770647 6.533830 6.570067 6.832349 25 C 7.320049 5.580435 5.284996 5.210182 5.524698 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631827 3.688566 28 C 4.182573 4.690997 3.804189 4.784422 4.698674 29 C 4.496914 5.048156 4.346782 5.135736 5.139439 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522502 4.802870 5.820026 34 H 4.350568 2.660071 1.921381 2.476193 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079450 5.685586 5.840669 4.953335 5.698097 37 H 8.528251 6.466950 6.754123 6.299304 7.053278 38 H 9.988672 8.252642 8.483761 8.258401 8.858908 39 H 8.540152 7.240201 6.881386 7.045738 7.166038 40 H 6.785504 5.114548 4.578939 4.582304 4.737123 41 H 3.852728 3.801178 2.722401 3.875237 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874660 5.049288 4.694473 5.099544 5.381283 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032364 2.500799 3.716956 1.403091 22 C 5.971952 4.410330 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423898 7.311293 28 C 6.129576 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496713 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574373 11.408202 7.713345 32 H 6.750061 7.912173 7.014553 8.774502 7.084400 33 H 5.677943 7.566268 7.154222 11.183171 8.003303 34 H 2.417685 4.136965 3.113552 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593854 2.152746 41 H 4.889910 7.112157 6.239022 9.652585 6.843386 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763865 8.638428 13.543823 9.826005 44 H 3.362193 5.082797 4.954850 9.800180 6.064192 45 H 2.556704 3.870139 3.483914 8.044569 4.413736 46 H 2.756317 4.798900 4.170232 8.520043 5.051937 47 H 2.703363 4.533279 4.421757 9.433928 5.597706 48 H 3.435156 5.727177 5.397663 10.191038 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969138 9.001208 8.951524 7.851809 6.651561 27 C 8.629588 9.523767 9.272716 8.061645 6.992796 28 C 10.015893 10.908202 10.631947 9.400225 8.358332 29 C 10.781476 11.774899 11.625484 10.447688 9.322464 30 C 10.267545 11.364193 11.378697 10.293602 9.075445 31 C 8.911677 10.034858 10.111948 9.078059 7.825081 32 H 7.842177 8.271964 7.995012 7.245985 6.760595 33 H 9.008472 9.964288 10.021278 9.128889 8.081770 34 H 5.033266 5.923284 5.770247 4.663017 3.473494 35 H 6.797719 8.063966 8.383912 7.524649 6.151380 36 H 2.939975 4.261399 5.278705 5.289913 4.290119 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177821 8.955698 8.572885 7.310713 6.345538 42 H 11.860120 12.841129 12.662307 11.464755 10.363024 43 H 11.002503 12.152018 12.249442 11.209522 9.957836 44 H 7.009852 8.164836 8.485273 7.726508 6.497984 45 H 5.332691 6.430671 6.739304 6.041333 4.860181 46 H 6.416354 7.395327 7.257585 6.091047 4.863688 47 H 6.811932 7.961166 8.093211 7.110827 5.799066 48 H 7.819024 8.911514 8.890396 7.765937 6.489643 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422699 6.202829 6.990165 7.062984 33 H 3.023745 3.494092 3.862138 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271917 8.291042 9.587808 10.018605 9.198270 37 H 8.272836 9.075235 10.448468 11.099848 10.460980 38 H 9.976810 10.542762 11.928122 12.766023 12.311006 39 H 8.078113 8.101668 9.384547 10.524620 10.513295 40 H 5.842174 6.070933 7.414457 8.425318 8.267191 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903733 4.955808 4.027124 45 H 3.453105 4.465716 5.684368 6.108044 5.412635 46 H 3.330246 3.685958 4.787268 5.492692 5.259212 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967528 4.284912 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375217 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969354 4.922940 0.000000 35 H 2.821327 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716043 8.491597 5.176625 5.218848 37 H 9.081403 8.303399 9.184908 5.562252 6.814870 38 H 10.966972 9.020343 10.801482 6.945591 8.936782 39 H 9.376416 7.299093 9.407891 4.962572 8.061067 40 H 7.074995 6.415076 7.504559 2.705043 5.604121 41 H 3.371173 5.063771 4.074920 3.175279 4.530896 42 H 3.392059 7.749081 4.614309 6.934010 6.070669 43 H 2.137670 7.868344 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152219 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620247 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324936 0.000000 38 H 4.727215 2.463013 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756825 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734828 9.995718 7.248850 5.381729 42 H 11.086742 12.184382 13.836700 11.499548 9.446300 43 H 9.712741 11.112628 13.068054 11.481088 9.189798 44 H 5.968993 7.012544 8.966060 8.252775 6.073904 45 H 4.769160 5.426163 7.242968 6.626408 4.572931 46 H 5.815108 6.862369 8.426550 6.310639 3.969455 47 H 5.433237 7.012676 8.901413 7.516278 5.117773 48 H 6.732368 8.112309 9.908607 8.019875 5.635963 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506314 0.000000 45 H 4.540443 7.163627 6.065946 1.773424 0.000000 46 H 3.524186 6.456846 6.094367 4.759446 4.398747 47 H 4.917293 6.927234 6.016207 4.914888 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593902334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049928100 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000177 -0.000003094 -0.000002056 2 9 -0.000000447 -0.000001529 -0.000000880 3 9 0.000002180 0.000002874 0.000001368 4 8 0.000000622 0.000000792 0.000000333 5 7 -0.000002021 0.000000786 0.000000764 6 7 -0.000002266 0.000001439 0.000001480 7 7 -0.000002897 0.000002229 0.000002043 8 7 0.000000388 -0.000000918 -0.000000642 9 7 0.000000042 0.000001764 0.000001129 10 6 -0.000002702 0.000002281 0.000002157 11 6 -0.000002401 0.000001233 0.000001428 12 6 -0.000001489 -0.000000466 0.000000075 13 6 0.000000230 -0.000000071 -0.000000148 14 6 0.000000727 -0.000001360 -0.000000915 15 6 0.000002388 -0.000001050 -0.000001189 16 6 0.000000311 -0.000001573 -0.000001253 17 6 -0.000000376 -0.000002670 -0.000001681 18 6 0.000000098 -0.000001566 -0.000000877 19 6 0.000000178 0.000001093 0.000000897 20 6 -0.000000004 -0.000000823 -0.000000430 21 6 -0.000000757 -0.000001198 -0.000000844 22 6 -0.000000819 -0.000000540 -0.000000203 23 6 -0.000000104 0.000000593 0.000000317 24 6 0.000000763 0.000000979 0.000000294 25 6 0.000000614 0.000000337 0.000000093 26 6 0.000000578 0.000000272 0.000000057 27 6 0.000001245 0.000001437 0.000000582 28 6 0.000001542 0.000001721 0.000000937 29 6 0.000001259 0.000001061 0.000000380 30 6 0.000000520 -0.000000028 -0.000000223 31 6 0.000000132 -0.000000452 -0.000000161 32 1 -0.000003034 0.000003073 0.000002664 33 1 -0.000002274 0.000000771 0.000001055 34 1 0.000000559 0.000000447 0.000000242 35 1 0.000000369 -0.000001948 -0.000001359 36 1 -0.000000725 -0.000003331 -0.000001964 37 1 -0.000001355 -0.000002081 -0.000001054 38 1 -0.000001308 -0.000000929 -0.000000278 39 1 0.000001373 0.000001801 0.000000906 40 1 0.000001323 0.000000639 0.000000132 41 1 0.000001477 0.000001999 0.000000928 42 1 0.000001445 0.000001397 0.000000575 43 1 0.000000194 -0.000000628 -0.000000481 44 1 -0.000001847 -0.000000993 -0.000000294 45 1 -0.000001734 -0.000000647 -0.000000027 46 1 0.000002740 -0.000000367 -0.000000867 47 1 0.000002776 -0.000001895 -0.000001858 48 1 0.000002666 -0.000000861 -0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003331 RMS 0.000001387 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= -2.46D-11 DEPred=-9.52D-12 R= 2.58D+00 Trust test= 2.58D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-3.00667500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 -0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 -0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 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2.09388 A59 2.09683 -0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 -0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 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0.00000 3.14067 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 -0.00000 -0.00000 -0.00417 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-1.005076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995846 7.981727 6.703364 2 9 0 -2.019128 10.795474 2.824705 3 9 0 2.458118 9.483337 0.049531 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084603 11.154929 5.098722 6 7 0 2.103593 10.869119 5.935401 7 7 0 2.711636 12.476452 4.463113 8 7 0 -0.528919 7.361611 6.475420 9 7 0 3.815433 4.270355 11.915541 10 6 0 3.051742 11.688500 5.515757 11 6 0 1.465368 12.105480 4.226611 12 6 0 -0.144995 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387787 8.320197 4.370312 15 6 0 -1.375307 7.097879 3.445198 16 6 0 -1.519083 7.872599 5.797874 17 6 0 -2.201533 7.295846 8.059983 18 6 0 -0.887849 7.036260 7.763463 19 6 0 3.017118 4.742019 11.213142 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089542 6.420114 10.051926 22 6 0 0.857742 5.856876 10.892160 23 6 0 2.035653 5.320759 10.350527 24 6 0 2.253378 5.355741 8.965931 25 6 0 1.296598 5.918254 8.134720 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200303 9.326773 2.029632 28 6 0 1.345779 9.805296 0.735369 29 6 0 0.387849 10.604203 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898597 10.448952 2.144233 32 1 0 4.022035 11.722469 5.992459 33 1 0 0.810978 12.491651 3.458174 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243421 8.954066 4.123283 36 1 0 -2.739597 7.103071 8.977561 37 1 0 -0.985826 6.854476 10.483511 38 1 0 0.697940 5.836737 11.965261 39 1 0 3.166164 4.940301 8.551259 40 1 0 1.456518 5.940766 7.062113 41 1 0 1.970604 8.710545 2.476553 42 1 0 0.536258 10.961499 -0.886370 43 1 0 -1.537081 11.549958 0.426747 44 1 0 -0.973304 11.057942 4.870497 45 1 0 -0.280345 10.077080 6.175392 46 1 0 -0.495807 6.482829 3.648752 47 1 0 -2.271324 6.491201 3.599225 48 1 0 -1.345521 7.410956 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890311 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412407 3.864389 5.493187 2.824620 0.000000 6 N 5.910253 5.165141 6.057190 3.048399 1.349096 7 N 7.602410 5.281117 5.338793 4.407891 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346034 9 N 9.345298 12.619928 13.031488 8.923524 10.065973 10 C 7.191933 5.809731 5.924083 3.986395 2.080445 11 C 6.560646 3.977834 5.030824 3.744491 1.345030 12 C 4.052727 3.006708 5.793417 2.422943 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744726 3.804172 5.649435 2.945057 5.024436 16 C 1.735699 4.199164 7.173288 2.923546 4.247551 17 C 1.715163 6.299905 9.521807 4.943125 5.870288 18 C 2.541923 6.308947 8.757194 4.029344 5.287235 19 C 8.184715 11.505389 12.141614 7.890482 9.068967 20 C 3.980243 7.582665 9.428238 4.687315 5.980279 21 C 4.700863 8.666014 10.766700 6.000058 6.952073 22 C 6.075454 9.886858 11.544480 6.878644 7.853964 23 C 6.760069 10.151441 11.118276 6.680705 7.907180 24 C 6.290419 9.249847 9.827572 5.533101 7.067668 25 C 4.973106 7.935841 8.912308 4.403721 6.056814 26 C 5.254103 2.376366 3.627589 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602110 4.082693 1.345856 4.032708 4.574776 29 C 7.847049 3.620509 2.355493 4.945424 5.050488 30 C 6.924628 2.347068 3.613778 4.796095 4.634354 31 C 5.592078 1.355991 4.072803 3.683832 3.627739 32 H 7.984309 6.884013 6.540485 4.705183 3.122399 33 H 6.735175 3.359732 4.835481 4.234700 2.133798 34 H 4.082472 4.770199 5.746513 0.978423 3.226006 35 H 2.858041 2.264376 6.243402 3.360864 4.107435 36 H 2.451464 7.211834 10.601492 6.004567 6.788774 37 H 4.427233 8.675050 11.297770 6.503496 7.195590 38 H 6.777360 10.748083 12.584933 7.897602 8.693793 39 H 7.115853 9.693489 9.665397 5.728359 7.407734 40 H 4.910985 7.321471 7.920185 3.569747 5.583970 41 H 6.562220 4.515097 2.593321 2.247237 3.692667 42 H 8.885880 4.508840 2.598926 5.990174 6.013270 43 H 7.365880 2.559652 4.513849 5.766150 5.371837 44 H 4.112564 2.312553 6.123377 3.364487 2.072793 45 H 3.470332 3.842728 6.736312 2.720304 2.045498 46 H 4.222268 4.647415 5.539234 2.601402 5.140878 47 H 3.518846 4.380667 6.627279 3.931908 5.938105 48 H 4.645737 3.477143 4.927391 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418637 6.380609 0.000000 9 N 9.068415 11.139887 7.617360 0.000000 10 C 1.321541 1.358160 5.697724 9.826970 0.000000 11 C 2.203607 1.321642 5.615925 11.226381 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269801 4.340615 2.936963 9.934407 4.233513 14 C 4.597417 5.838522 2.467392 10.020240 5.689194 15 C 5.703167 6.831420 3.157241 10.328862 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984667 7.994710 2.304952 7.760335 7.305162 18 C 5.194358 7.310561 1.376132 6.856445 6.497377 19 C 8.138209 10.270232 6.471681 1.163244 8.984153 20 C 5.559811 7.790016 2.454844 5.389723 6.779433 21 C 6.445872 8.704060 3.724361 4.831496 7.628918 22 C 7.158504 9.412138 4.867715 3.508888 8.229653 23 C 7.090998 9.290992 5.075289 2.592341 8.059501 24 C 6.293162 8.437411 4.238790 3.509740 7.255682 25 C 5.477163 7.648071 2.858159 4.832671 6.575351 26 C 3.964578 4.233876 4.395560 11.256471 4.548120 27 C 4.295323 4.257515 5.159176 11.407781 4.599853 28 C 5.361561 4.785051 6.514160 12.717351 5.413767 29 C 6.062362 5.263814 7.187358 13.814383 6.108308 30 C 5.833133 5.240326 6.663798 13.698328 6.068674 31 C 4.854137 4.745707 5.331746 12.485015 5.339366 32 H 2.100448 2.150474 6.321512 9.521532 1.081604 33 H 3.231117 2.150031 6.100525 12.171422 3.146382 34 H 3.231084 4.974770 1.877824 8.086144 4.341707 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847945 8.886473 3.348828 7.721685 8.157810 37 H 6.807876 9.029010 4.065802 5.637417 8.021740 38 H 7.978718 10.218758 5.828274 3.489238 9.021065 39 H 6.566785 8.585634 4.881136 3.491242 7.400376 40 H 5.096749 7.144600 2.510970 5.648939 6.162175 41 H 4.079309 4.321760 4.904913 10.593072 4.390198 42 H 7.000116 5.970286 8.263761 14.812607 6.916893 43 H 6.638021 5.933147 7.425974 14.616238 6.853795 44 H 3.261437 3.969498 4.054148 10.892015 4.124919 45 H 2.523506 4.200100 2.743278 9.134701 3.759601 46 H 5.587950 6.846487 2.960305 9.582360 6.570374 47 H 6.615420 7.835778 3.473627 10.542384 7.682450 48 H 6.030449 6.810521 4.158380 11.272824 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412309 2.952890 2.505848 1.501838 2.481118 17 C 7.160550 4.732098 4.781801 3.914735 4.692343 18 C 6.613920 4.330550 4.227247 3.662227 4.346127 19 C 10.268403 8.882167 8.852262 8.889931 9.229541 20 C 7.312349 5.297711 5.226335 4.916486 5.464769 21 C 8.287063 6.321758 6.462859 6.129967 6.764718 22 C 9.156626 7.397723 7.523688 7.324264 7.872981 23 C 9.157511 7.596262 7.556288 7.515287 7.904200 24 C 8.284992 6.770663 6.533839 6.570069 6.832342 25 C 7.320080 5.580453 5.285007 5.210185 5.524691 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688572 28 C 4.182574 4.690994 3.804189 4.784424 4.698680 29 C 4.496912 5.048153 4.346782 5.135738 5.139445 30 C 4.208228 4.366491 3.844374 4.425791 4.667766 31 C 3.559313 3.092207 2.557135 3.118707 3.626218 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522509 4.802873 5.820034 34 H 4.350576 2.660072 1.921381 2.476194 3.053746 35 H 4.867977 2.746272 2.170260 1.093125 2.158437 36 H 8.079440 5.685578 5.840666 4.953336 5.698101 37 H 8.528199 6.466909 6.754098 6.299295 7.053282 38 H 9.988633 8.252612 8.483742 8.258395 8.858911 39 H 8.540204 7.240230 6.881404 7.045743 7.166029 40 H 6.785562 5.114585 4.578964 4.582310 4.737111 41 H 3.852733 3.801176 2.722401 3.875240 3.838501 42 H 5.321138 6.093245 5.431090 6.189598 6.110984 43 H 4.874656 5.049287 4.694473 5.099544 5.381285 44 H 2.731124 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717017 3.032367 2.500798 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759971 2.451511 2.424577 25 C 4.148297 3.760355 2.481850 3.717580 1.402858 26 C 3.850555 6.217556 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516498 7.877231 11.756440 8.695975 29 C 6.577051 8.976824 8.524915 12.813361 9.496712 30 C 5.864424 8.200836 7.933888 12.644179 9.045524 31 C 4.513502 6.829043 6.574370 11.408200 7.713342 32 H 6.750063 7.912171 7.014555 8.774512 7.084403 33 H 5.677942 7.566258 7.154217 11.183174 8.003301 34 H 2.417685 4.136963 3.113550 7.022923 3.710319 35 H 2.120965 4.271891 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824534 2.747042 2.727876 4.584583 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882356 4.631273 2.673416 3.409659 40 H 3.766229 4.026577 2.681055 4.593855 2.152745 41 H 4.889912 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048370 9.604957 13.828766 10.569446 43 H 6.509402 8.763861 8.638425 13.543821 9.826002 44 H 3.362189 5.082788 4.954845 9.800179 6.064188 45 H 2.556703 3.870130 3.483908 8.044567 4.413732 46 H 2.756316 4.798902 4.170231 8.520039 5.051935 47 H 2.703365 4.533286 4.421761 9.433927 5.597708 48 H 3.435156 5.727180 5.397663 10.191034 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430904 1.402046 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969124 9.001196 8.951522 7.851819 6.651572 27 C 8.629575 9.523756 9.272715 8.061656 6.992808 28 C 10.015880 10.908190 10.631945 9.400236 8.358344 29 C 10.781463 11.774887 11.625483 10.447698 9.322476 30 C 10.267530 11.364180 11.378695 10.293611 9.075455 31 C 8.911662 10.034845 10.111946 9.078068 7.825091 32 H 7.842149 8.271940 7.995020 7.246027 6.760636 33 H 9.008444 9.964264 10.021280 9.128917 8.081798 34 H 5.033252 5.923272 5.770245 4.663026 3.473507 35 H 6.797714 8.063962 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412730 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177808 8.955687 8.572884 7.310725 6.345552 42 H 11.860106 12.841117 12.662305 11.464766 10.363035 43 H 11.002488 12.152005 12.249439 11.209531 9.957845 44 H 7.009828 8.164817 8.485271 7.726523 6.498000 45 H 5.332665 6.430650 6.739301 6.041349 4.860201 46 H 6.416356 7.395327 7.257581 6.091038 4.863679 47 H 6.811943 7.961175 8.093211 7.110818 5.799056 48 H 7.819024 8.911513 8.890392 7.765931 6.489637 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422687 6.202814 6.990150 7.062974 33 H 3.023754 3.494104 3.862148 3.852097 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101102 36 H 7.271915 8.291042 9.587808 10.018603 9.198268 37 H 8.272812 9.075212 10.448445 11.099824 10.460955 38 H 9.976792 10.542743 11.928103 12.766003 12.310987 39 H 8.078132 8.101689 9.384568 10.524640 10.513314 40 H 5.842199 6.070960 7.414483 8.425342 8.267213 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465715 5.684365 6.108042 5.412634 46 H 3.330250 3.685967 4.787278 5.492700 5.259217 47 H 4.009713 4.749345 5.680522 6.003730 5.435137 48 H 2.665282 3.207412 3.967534 4.284918 3.887970 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969357 4.922949 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828064 8.716039 8.491585 5.176622 5.218849 37 H 9.081378 8.303347 9.184857 5.562230 6.814860 38 H 10.966953 9.020300 10.801444 6.945575 8.936775 39 H 9.376433 7.299162 9.407939 4.962589 8.061073 40 H 7.075016 6.415148 7.504612 2.705074 5.604128 41 H 3.371173 5.063759 4.074933 3.175281 4.530897 42 H 3.392059 7.749065 4.614315 6.934011 6.070670 43 H 2.137671 7.868335 3.948382 6.553170 4.571866 44 H 2.794453 5.162732 2.689579 3.640505 2.568622 45 H 4.095213 4.609907 3.795315 2.551382 3.053847 46 H 4.260980 7.304634 6.152231 2.619818 3.063715 47 H 4.434543 8.526435 6.747287 3.867971 2.518158 48 H 3.081187 7.766449 5.620255 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324952 0.000000 38 H 4.727221 2.463015 0.000000 39 H 6.303755 4.963536 4.307103 0.000000 40 H 4.756814 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734806 9.995700 7.248873 5.381758 42 H 11.086741 12.184357 13.836681 11.499568 9.446323 43 H 9.712738 11.112603 13.068034 11.481106 9.189819 44 H 5.968985 7.012504 8.966031 8.252802 6.073937 45 H 4.769151 5.426119 7.242936 6.626437 4.572971 46 H 5.815110 6.862374 8.426553 6.310626 3.969439 47 H 5.433246 7.012693 8.901427 7.516263 5.117751 48 H 6.732372 8.112310 9.908608 8.019867 5.635954 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524195 6.456855 6.094372 4.759445 4.398747 47 H 4.917299 6.927239 6.016208 4.914887 4.843466 48 H 3.562546 5.190043 4.588582 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596182265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052207903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2927 2790. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2234 1105. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000297 -0.000003097 -0.000001870 2 9 -0.000000505 -0.000001502 -0.000000884 3 9 0.000002223 0.000002843 0.000001372 4 8 0.000000674 0.000000803 0.000000416 5 7 -0.000002093 0.000000642 0.000001083 6 7 -0.000002291 0.000001418 0.000001395 7 7 -0.000002772 0.000002242 0.000002124 8 7 0.000000473 -0.000000957 -0.000000760 9 7 0.000000020 0.000001753 0.000001113 10 6 -0.000002795 0.000002352 0.000002098 11 6 -0.000002374 0.000001172 0.000001207 12 6 -0.000001379 -0.000000232 0.000000109 13 6 0.000000069 -0.000000163 -0.000000073 14 6 0.000000842 -0.000001177 -0.000001092 15 6 0.000002312 -0.000001116 -0.000001271 16 6 0.000000440 -0.000001745 -0.000001057 17 6 -0.000000411 -0.000002684 -0.000001623 18 6 -0.000000118 -0.000001410 -0.000001075 19 6 -0.000000032 0.000001259 0.000000728 20 6 -0.000000022 -0.000000786 -0.000000613 21 6 -0.000000757 -0.000001290 -0.000000465 22 6 -0.000000718 -0.000000624 -0.000000213 23 6 0.000000086 0.000000483 0.000000313 24 6 0.000000763 0.000000974 0.000000589 25 6 0.000000845 0.000000301 -0.000000002 26 6 0.000000505 0.000000288 0.000000065 27 6 0.000001207 0.000001362 0.000000699 28 6 0.000001542 0.000001826 0.000000677 29 6 0.000001126 0.000001074 0.000000479 30 6 0.000000504 -0.000000079 -0.000000072 31 6 0.000000272 -0.000000394 -0.000000483 32 1 -0.000003049 0.000003054 0.000002685 33 1 -0.000002301 0.000000815 0.000000994 34 1 0.000000553 0.000000490 0.000000118 35 1 0.000000386 -0.000001966 -0.000001358 36 1 -0.000000772 -0.000003292 -0.000002019 37 1 -0.000001392 -0.000002114 -0.000001055 38 1 -0.000001341 -0.000000947 -0.000000336 39 1 0.000001333 0.000001871 0.000000897 40 1 0.000001327 0.000000671 0.000000138 41 1 0.000001540 0.000001951 0.000000975 42 1 0.000001465 0.000001380 0.000000585 43 1 0.000000240 -0.000000658 -0.000000452 44 1 -0.000001843 -0.000001027 -0.000000196 45 1 -0.000001732 -0.000000684 -0.000000069 46 1 0.000002788 -0.000000365 -0.000000842 47 1 0.000002792 -0.000001865 -0.000001833 48 1 0.000002667 -0.000000850 -0.000001148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000041 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= -6.82D-12 DEPred=-1.01D-11 R= 6.79D-01 Trust test= 6.79D-01 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.20416638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 -0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 -0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 -0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 -0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 -0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 -0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D12 -3.05313 0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09609 D14 -1.55950 -0.00000 0.00000 -0.00001 -0.00001 -1.55950 D15 2.58407 -0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53485 -0.00000 0.00000 -0.00001 -0.00001 0.53484 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66616 D19 -2.71537 -0.00000 0.00000 -0.00001 -0.00001 -2.71538 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 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0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.106502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981728 6.703366 2 9 0 -2.019126 10.795483 2.824706 3 9 0 2.458106 9.483319 0.049522 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084610 11.154930 5.098721 6 7 0 2.103596 10.869121 5.935406 7 7 0 2.711652 12.476438 4.463106 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815435 4.270359 11.915543 10 6 0 3.051750 11.688493 5.515758 11 6 0 1.465383 12.105470 4.226603 12 6 0 -0.144991 10.402898 5.142850 13 6 0 -0.085088 9.167215 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375314 7.097886 3.445201 16 6 0 -1.519083 7.872604 5.797878 17 6 0 -2.201535 7.295844 8.059984 18 6 0 -0.887851 7.036261 7.763465 19 6 0 3.017120 4.742023 11.213143 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089560 6.420078 10.051924 22 6 0 0.857724 5.856841 10.892158 23 6 0 2.035655 5.320762 10.350528 24 6 0 2.253398 5.355781 8.965937 25 6 0 1.296616 5.918292 8.134725 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200297 9.326766 2.029629 28 6 0 1.345771 9.805285 0.735363 29 6 0 0.387842 10.604194 0.126930 30 6 0 -0.755479 10.928776 0.851344 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022041 11.722461 5.992465 33 1 0 0.810998 12.491639 3.458160 34 1 0 0.855568 7.946884 5.349865 35 1 0 -2.243422 8.954075 4.123289 36 1 0 -2.739602 7.103067 8.977560 37 1 0 -0.985859 6.854409 10.483509 38 1 0 0.697908 5.836672 11.965256 39 1 0 3.166198 4.940370 8.551267 40 1 0 1.456551 5.940831 7.062122 41 1 0 1.970597 8.710536 2.476549 42 1 0 0.536250 10.961486 -0.886376 43 1 0 -1.537083 11.549959 0.426745 44 1 0 -0.973298 11.057950 4.870498 45 1 0 -0.280341 10.077086 6.175392 46 1 0 -0.495812 6.482836 3.648752 47 1 0 -2.271330 6.491209 3.599232 48 1 0 -1.345531 7.410963 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241398 4.795003 0.000000 5 N 5.412415 3.864391 5.493194 2.824617 0.000000 6 N 5.910256 5.165143 6.057206 3.048401 1.349096 7 N 7.602417 5.281119 5.338799 4.407882 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619930 13.031490 8.923526 10.065971 10 C 7.191938 5.809734 5.924099 3.986392 2.080445 11 C 6.560655 3.977836 5.030823 3.744481 1.345030 12 C 4.052735 3.006708 5.793421 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900254 2.441304 3.831318 15 C 3.744722 3.804173 5.649428 2.945058 5.024435 16 C 1.735699 4.199168 7.173286 2.923546 4.247552 17 C 1.715163 6.299911 9.521806 4.943128 5.870295 18 C 2.541923 6.308952 8.757193 4.029347 5.287239 19 C 8.184716 11.505391 12.141615 7.890484 9.068966 20 C 3.980243 7.582669 9.428238 4.687317 5.980281 21 C 4.700862 8.666030 10.766712 6.000073 6.952102 22 C 6.075454 9.886871 11.544492 6.878657 7.853988 23 C 6.760071 10.151444 11.118276 6.680708 7.907179 24 C 6.290422 9.249839 9.827559 5.533090 7.067641 25 C 4.973109 7.935833 8.912294 4.403707 6.056785 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351046 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574783 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924631 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984312 6.884016 6.540506 4.705181 3.122399 33 H 6.735187 3.359734 4.835470 4.234687 2.133798 34 H 4.082473 4.770200 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788783 37 H 4.427232 8.675077 11.297793 6.503521 7.195642 38 H 6.777358 10.748103 12.584953 7.897621 8.693831 39 H 7.115856 9.693473 9.665373 5.728337 7.407687 40 H 4.910990 7.321452 7.920157 3.569714 5.583915 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013277 43 H 7.365883 2.559652 4.513849 5.766150 5.371841 44 H 4.112573 2.312554 6.123382 3.364487 2.072794 45 H 3.470340 3.842728 6.736315 2.720302 2.045497 46 H 4.222265 4.647414 5.539223 2.601402 5.140876 47 H 3.518838 4.380670 6.627272 3.931908 5.938104 48 H 4.645732 3.477142 4.927384 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380605 0.000000 9 N 9.068412 11.139878 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826961 0.000000 11 C 2.203607 1.321642 5.615922 11.226375 2.086229 12 C 2.429331 3.594723 3.342535 9.958030 3.465684 13 C 3.269804 4.340611 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703170 6.831416 3.157243 10.328865 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984672 7.994717 2.304952 7.760336 7.305167 18 C 5.194359 7.310562 1.376132 6.856446 6.497377 19 C 8.138205 10.270224 6.471682 1.163244 8.984144 20 C 5.559811 7.790015 2.454844 5.389724 6.779431 21 C 6.445901 8.704090 3.724365 4.831495 7.628947 22 C 7.158529 9.412163 4.867718 3.508887 8.229677 23 C 7.090995 9.290985 5.075290 2.592341 8.059495 24 C 6.293129 8.437372 4.238788 3.509740 7.255642 25 C 5.477128 7.648032 2.858156 4.832671 6.575311 26 C 3.964585 4.233875 4.395561 11.256473 4.548125 27 C 4.295335 4.257516 5.159175 11.407782 4.599863 28 C 5.361576 4.785056 6.514159 12.717353 5.413781 29 C 6.062374 5.263821 7.187358 13.814385 6.108320 30 C 5.833142 5.240332 6.663799 13.698330 6.068684 31 C 4.854143 4.745711 5.331748 12.485017 5.339372 32 H 2.100447 2.150474 6.321507 9.521521 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231084 4.974761 1.877824 8.086147 4.341702 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847950 8.886483 3.348829 7.721689 8.157816 37 H 6.807928 9.029067 4.065809 5.637416 8.021796 38 H 7.978759 10.218802 5.828278 3.489238 9.021109 39 H 6.566730 8.585569 4.881133 3.491243 7.400309 40 H 5.096685 7.144531 2.510964 5.648938 6.162104 41 H 4.079322 4.321758 4.904912 10.593073 4.390207 42 H 7.000129 5.970295 8.263760 14.812608 6.916907 43 H 6.638028 5.933155 7.425975 14.616240 6.853804 44 H 3.261435 3.969501 4.054151 10.892016 4.124919 45 H 2.523503 4.200100 2.743279 9.134702 3.759599 46 H 5.587952 6.846479 2.960308 9.582366 6.570372 47 H 6.615421 7.835774 3.473626 10.542385 7.682449 48 H 6.030454 6.810518 4.158382 11.272829 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501839 2.481118 17 C 7.160559 4.732106 4.781804 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268398 8.882169 8.852264 8.889933 9.229545 20 C 7.312350 5.297715 5.226337 4.916487 5.464770 21 C 8.287093 6.321783 6.462875 6.129972 6.764716 22 C 9.156650 7.397744 7.523702 7.324269 7.872980 23 C 9.157507 7.596265 7.556290 7.515289 7.904203 24 C 8.284960 6.770646 6.533829 6.570067 6.832349 25 C 7.320047 5.580434 5.284995 5.210182 5.524698 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631826 3.688566 28 C 4.182573 4.690997 3.804189 4.784422 4.698674 29 C 4.496914 5.048156 4.346782 5.135736 5.139439 30 C 4.208231 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522502 4.802870 5.820026 34 H 4.350567 2.660071 1.921381 2.476193 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079451 5.685586 5.840669 4.953335 5.698097 37 H 8.528253 6.466952 6.754124 6.299305 7.053278 38 H 9.988674 8.252643 8.483762 8.258401 8.858908 39 H 8.540149 7.240199 6.881385 7.045738 7.166038 40 H 6.785501 5.114546 4.578937 4.582303 4.737124 41 H 3.852727 3.801179 2.722401 3.875237 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874660 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032364 2.500799 3.716956 1.403091 22 C 5.971952 4.410330 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829047 6.574373 11.408202 7.713345 32 H 6.750061 7.912173 7.014553 8.774501 7.084399 33 H 5.677943 7.566269 7.154222 11.183170 8.003303 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593855 2.152746 41 H 4.889910 7.112157 6.239022 9.652585 6.843386 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763865 8.638428 13.543823 9.826005 44 H 3.362193 5.082798 4.954851 9.800180 6.064192 45 H 2.556704 3.870139 3.483914 8.044569 4.413736 46 H 2.756317 4.798900 4.170232 8.520044 5.051937 47 H 2.703363 4.533278 4.421756 9.433928 5.597705 48 H 3.435156 5.727176 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969139 9.001209 8.951524 7.851809 6.651560 27 C 8.629588 9.523768 9.272716 8.061645 6.992795 28 C 10.015894 10.908203 10.631947 9.400225 8.358331 29 C 10.781477 11.774900 11.625485 10.447687 9.322464 30 C 10.267545 11.364193 11.378697 10.293601 9.075444 31 C 8.911677 10.034858 10.111948 9.078059 7.825080 32 H 7.842177 8.271964 7.995011 7.245982 6.760592 33 H 9.008473 9.964289 10.021277 9.128888 8.081769 34 H 5.033266 5.923284 5.770248 4.663016 3.473494 35 H 6.797719 8.063967 8.383912 7.524649 6.151380 36 H 2.939975 4.261399 5.278705 5.289914 4.290119 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177821 8.955698 8.572885 7.310712 6.345537 42 H 11.860120 12.841130 12.662307 11.464755 10.363023 43 H 11.002503 12.152019 12.249442 11.209522 9.957835 44 H 7.009853 8.164837 8.485273 7.726508 6.497983 45 H 5.332692 6.430672 6.739304 6.041332 4.860180 46 H 6.416354 7.395327 7.257586 6.091048 4.863689 47 H 6.811932 7.961166 8.093211 7.110828 5.799066 48 H 7.819024 8.911514 8.890396 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422699 6.202831 6.990166 7.062985 33 H 3.023744 3.494092 3.862138 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271918 8.291043 9.587808 10.018605 9.198270 37 H 8.272837 9.075236 10.448470 11.099849 10.460982 38 H 9.976811 10.542763 11.928123 12.766024 12.311007 39 H 8.078112 8.101667 9.384546 10.524619 10.513295 40 H 5.842173 6.070931 7.414456 8.425317 8.267190 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973921 4.903733 4.955808 4.027124 45 H 3.453105 4.465716 5.684368 6.108044 5.412635 46 H 3.330246 3.685958 4.787268 5.492692 5.259211 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967528 4.284912 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375218 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969353 4.922939 0.000000 35 H 2.821327 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716043 8.491598 5.176625 5.218848 37 H 9.081405 8.303401 9.184911 5.562253 6.814870 38 H 10.966973 9.020344 10.801484 6.945592 8.936782 39 H 9.376415 7.299088 9.407888 4.962571 8.061067 40 H 7.074994 6.415072 7.504556 2.705042 5.604121 41 H 3.371173 5.063772 4.074920 3.175279 4.530896 42 H 3.392059 7.749082 4.614309 6.934010 6.070669 43 H 2.137670 7.868345 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689587 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152219 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620247 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324935 0.000000 38 H 4.727214 2.463013 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756826 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734829 9.995719 7.248849 5.381727 42 H 11.086742 12.184383 13.836702 11.499547 9.446298 43 H 9.712741 11.112629 13.068055 11.481087 9.189797 44 H 5.968994 7.012546 8.966062 8.252774 6.073902 45 H 4.769161 5.426165 7.242969 6.626406 4.572929 46 H 5.815108 6.862369 8.426550 6.310640 3.969457 47 H 5.433237 7.012675 8.901413 7.516279 5.117774 48 H 6.732367 8.112309 9.908607 8.019876 5.635964 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506314 0.000000 45 H 4.540443 7.163627 6.065946 1.773424 0.000000 46 H 3.524185 6.456845 6.094367 4.759446 4.398747 47 H 4.917293 6.927234 6.016207 4.914889 4.843464 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593773850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049799625 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000025 -0.000006 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2753. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2414 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2753. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2358 79. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000149 -0.000003106 -0.000002043 2 9 -0.000000450 -0.000001530 -0.000000875 3 9 0.000002185 0.000002873 0.000001367 4 8 0.000000619 0.000000788 0.000000331 5 7 -0.000002041 0.000000749 0.000000789 6 7 -0.000002261 0.000001442 0.000001479 7 7 -0.000002873 0.000002207 0.000002077 8 7 0.000000399 -0.000000899 -0.000000701 9 7 0.000000085 0.000001739 0.000001167 10 6 -0.000002711 0.000002314 0.000002118 11 6 -0.000002370 0.000001263 0.000001427 12 6 -0.000001498 -0.000000481 0.000000072 13 6 0.000000236 -0.000000076 -0.000000150 14 6 0.000000726 -0.000001364 -0.000000917 15 6 0.000002391 -0.000001043 -0.000001183 16 6 0.000000314 -0.000001571 -0.000001254 17 6 -0.000000444 -0.000002651 -0.000001675 18 6 0.000000057 -0.000001550 -0.000000891 19 6 -0.000000126 0.000001271 0.000000629 20 6 0.000000013 -0.000000834 -0.000000417 21 6 -0.000000757 -0.000001209 -0.000000724 22 6 -0.000000611 -0.000000636 -0.000000276 23 6 0.000000011 0.000000527 0.000000418 24 6 0.000000748 0.000000962 0.000000528 25 6 0.000000718 0.000000286 0.000000070 26 6 0.000000552 0.000000283 0.000000069 27 6 0.000001257 0.000001433 0.000000580 28 6 0.000001537 0.000001727 0.000000931 29 6 0.000001246 0.000001068 0.000000386 30 6 0.000000526 -0.000000036 -0.000000216 31 6 0.000000142 -0.000000449 -0.000000182 32 1 -0.000003045 0.000003071 0.000002660 33 1 -0.000002286 0.000000773 0.000001047 34 1 0.000000562 0.000000445 0.000000248 35 1 0.000000368 -0.000001948 -0.000001358 36 1 -0.000000715 -0.000003335 -0.000001961 37 1 -0.000001372 -0.000002065 -0.000001066 38 1 -0.000001332 -0.000000908 -0.000000321 39 1 0.000001326 0.000001821 0.000000888 40 1 0.000001304 0.000000646 0.000000109 41 1 0.000001480 0.000001997 0.000000929 42 1 0.000001446 0.000001396 0.000000576 43 1 0.000000196 -0.000000630 -0.000000481 44 1 -0.000001849 -0.000000989 -0.000000299 45 1 -0.000001735 -0.000000644 -0.000000021 46 1 0.000002739 -0.000000368 -0.000000868 47 1 0.000002776 -0.000001897 -0.000001859 48 1 0.000002666 -0.000000862 -0.000001157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000042 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= -1.05D-11 DEPred=-1.11D-11 R= 9.45D-01 Trust test= 9.45D-01 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.68698663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 -0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 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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=-1.313660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995846 7.981727 6.703364 2 9 0 -2.019128 10.795473 2.824704 3 9 0 2.458120 9.483339 0.049532 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084602 11.154929 5.098723 6 7 0 2.103593 10.869119 5.935401 7 7 0 2.711635 12.476453 4.463114 8 7 0 -0.528919 7.361611 6.475419 9 7 0 3.815433 4.270355 11.915540 10 6 0 3.051741 11.688500 5.515758 11 6 0 1.465366 12.105480 4.226612 12 6 0 -0.144995 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387787 8.320197 4.370311 15 6 0 -1.375307 7.097878 3.445198 16 6 0 -1.519083 7.872598 5.797874 17 6 0 -2.201533 7.295846 8.059983 18 6 0 -0.887849 7.036260 7.763463 19 6 0 3.017119 4.742019 11.213141 20 6 0 0.112479 6.452949 8.663843 21 6 0 -0.089540 6.420118 10.051926 22 6 0 0.857744 5.856880 10.892160 23 6 0 2.035654 5.320759 10.350526 24 6 0 2.253377 5.355738 8.965931 25 6 0 1.296597 5.918250 8.134719 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200303 9.326773 2.029633 28 6 0 1.345780 9.805297 0.735369 29 6 0 0.387850 10.604203 0.126936 30 6 0 -0.755475 10.928778 0.851346 31 6 0 -0.898596 10.448952 2.144232 32 1 0 4.022034 11.722469 5.992460 33 1 0 0.810977 12.491652 3.458176 34 1 0 0.855569 7.946879 5.349865 35 1 0 -2.243421 8.954065 4.123283 36 1 0 -2.739597 7.103072 8.977561 37 1 0 -0.985822 6.854483 10.483511 38 1 0 0.697944 5.836743 11.965261 39 1 0 3.166161 4.940295 8.551258 40 1 0 1.456515 5.940760 7.062112 41 1 0 1.970605 8.710545 2.476554 42 1 0 0.536259 10.961500 -0.886369 43 1 0 -1.537081 11.549958 0.426746 44 1 0 -0.973304 11.057942 4.870496 45 1 0 -0.280346 10.077080 6.175392 46 1 0 -0.495807 6.482829 3.648752 47 1 0 -2.271323 6.491200 3.599225 48 1 0 -1.345520 7.410956 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890311 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623638 4.241397 4.795003 0.000000 5 N 5.412406 3.864390 5.493186 2.824620 0.000000 6 N 5.910252 5.165142 6.057189 3.048398 1.349096 7 N 7.602409 5.281117 5.338793 4.407891 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346034 9 N 9.345298 12.619927 13.031487 8.923523 10.065972 10 C 7.191932 5.809732 5.924082 3.986395 2.080445 11 C 6.560645 3.977835 5.030824 3.744492 1.345030 12 C 4.052726 3.006708 5.793417 2.422943 1.442018 13 C 4.016823 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744727 3.804172 5.649436 2.945057 5.024436 16 C 1.735699 4.199164 7.173288 2.923545 4.247550 17 C 1.715163 6.299905 9.521807 4.943125 5.870287 18 C 2.541923 6.308947 8.757194 4.029344 5.287234 19 C 8.184714 11.505388 12.141613 7.890481 9.068966 20 C 3.980243 7.582665 9.428238 4.687315 5.980278 21 C 4.700863 8.666013 10.766698 6.000057 6.952070 22 C 6.075455 9.886857 11.544479 6.878643 7.853961 23 C 6.760069 10.151440 11.118275 6.680705 7.907179 24 C 6.290419 9.249847 9.827573 5.533102 7.067669 25 C 4.973106 7.935842 8.912309 4.403722 6.056816 26 C 5.254103 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574776 29 C 7.847049 3.620509 2.355493 4.945424 5.050488 30 C 6.924628 2.347068 3.613778 4.796094 4.634354 31 C 5.592077 1.355991 4.072803 3.683832 3.627739 32 H 7.984308 6.884014 6.540484 4.705183 3.122399 33 H 6.735174 3.359733 4.835482 4.234701 2.133798 34 H 4.082471 4.770200 5.746513 0.978423 3.226006 35 H 2.858041 2.264375 6.243402 3.360864 4.107435 36 H 2.451464 7.211834 10.601492 6.004567 6.788773 37 H 4.427233 8.675048 11.297768 6.503493 7.195585 38 H 6.777360 10.748082 12.584931 7.897600 8.693788 39 H 7.115853 9.693490 9.665398 5.728360 7.407737 40 H 4.910985 7.321473 7.920187 3.569750 5.583975 41 H 6.562220 4.515097 2.593321 2.247237 3.692666 42 H 8.885880 4.508840 2.598926 5.990174 6.013270 43 H 7.365880 2.559652 4.513849 5.766150 5.371837 44 H 4.112563 2.312553 6.123377 3.364487 2.072793 45 H 3.470331 3.842729 6.736311 2.720304 2.045498 46 H 4.222268 4.647415 5.539235 2.601402 5.140878 47 H 3.518847 4.380667 6.627280 3.931908 5.938105 48 H 4.645737 3.477143 4.927392 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418637 6.380609 0.000000 9 N 9.068414 11.139886 7.617359 0.000000 10 C 1.321541 1.358160 5.697723 9.826969 0.000000 11 C 2.203606 1.321642 5.615925 11.226380 2.086229 12 C 2.429332 3.594723 3.342534 9.958028 3.465685 13 C 3.269801 4.340615 2.936963 9.934406 4.233513 14 C 4.597417 5.838522 2.467392 10.020239 5.689194 15 C 5.703167 6.831421 3.157241 10.328861 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984666 7.994708 2.304952 7.760334 7.305161 18 C 5.194357 7.310560 1.376132 6.856445 6.497376 19 C 8.138207 10.270231 6.471680 1.163244 8.984151 20 C 5.559810 7.790015 2.454844 5.389723 6.779433 21 C 6.445868 8.704056 3.724361 4.831495 7.628913 22 C 7.158501 9.412135 4.867714 3.508887 8.229649 23 C 7.090997 9.290991 5.075289 2.592341 8.059500 24 C 6.293164 8.437413 4.238790 3.509739 7.255684 25 C 5.477166 7.648074 2.858159 4.832670 6.575354 26 C 3.964578 4.233876 4.395560 11.256470 4.548120 27 C 4.295322 4.257515 5.159176 11.407779 4.599852 28 C 5.361560 4.785051 6.514160 12.717350 5.413766 29 C 6.062361 5.263814 7.187358 13.814382 6.108307 30 C 5.833133 5.240326 6.663798 13.698327 6.068674 31 C 4.854136 4.745708 5.331746 12.485014 5.339366 32 H 2.100448 2.150474 6.321512 9.521531 1.081604 33 H 3.231117 2.150031 6.100525 12.171421 3.146382 34 H 3.231084 4.974771 1.877823 8.086143 4.341707 35 H 5.084067 6.088947 3.317827 10.925480 6.120038 36 H 6.847944 8.886472 3.348828 7.721685 8.157808 37 H 6.807870 9.029004 4.065801 5.637417 8.021734 38 H 7.978713 10.218752 5.828274 3.489238 9.021059 39 H 6.566789 8.585639 4.881137 3.491242 7.400380 40 H 5.096755 7.144606 2.510971 5.648938 6.162181 41 H 4.079308 4.321760 4.904913 10.593071 4.390197 42 H 7.000116 5.970286 8.263761 14.812605 6.916893 43 H 6.638021 5.933148 7.425974 14.616237 6.853795 44 H 3.261437 3.969497 4.054149 10.892014 4.124919 45 H 2.523507 4.200100 2.743279 9.134700 3.759601 46 H 5.587950 6.846488 2.960305 9.582359 6.570374 47 H 6.615420 7.835778 3.473627 10.542384 7.682450 48 H 6.030449 6.810521 4.158380 11.272823 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322341 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412309 2.952890 2.505848 1.501838 2.481118 17 C 7.160549 4.732097 4.781801 3.914735 4.692343 18 C 6.613920 4.330549 4.227247 3.662227 4.346128 19 C 10.268402 8.882166 8.852261 8.889931 9.229540 20 C 7.312349 5.297711 5.226334 4.916486 5.464769 21 C 8.287060 6.321755 6.462858 6.129967 6.764718 22 C 9.156622 7.397721 7.523687 7.324264 7.872981 23 C 9.157510 7.596262 7.556287 7.515287 7.904199 24 C 8.284994 6.770664 6.533840 6.570069 6.832342 25 C 7.320082 5.580455 5.285008 5.210185 5.524690 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552210 3.558087 2.529177 3.631829 3.688572 28 C 4.182574 4.690993 3.804189 4.784425 4.698681 29 C 4.496913 5.048153 4.346782 5.135738 5.139445 30 C 4.208229 4.366491 3.844374 4.425791 4.667767 31 C 3.559314 3.092207 2.557135 3.118707 3.626218 32 H 3.130729 4.452781 5.157873 6.593405 7.550276 33 H 1.080671 2.848672 3.522510 4.802874 5.820034 34 H 4.350576 2.660072 1.921381 2.476194 3.053746 35 H 4.867977 2.746272 2.170260 1.093125 2.158437 36 H 8.079438 5.685577 5.840665 4.953336 5.698101 37 H 8.528194 6.466905 6.754095 6.299294 7.053283 38 H 9.988628 8.252609 8.483740 8.258394 8.858911 39 H 8.540208 7.240233 6.881405 7.045743 7.166028 40 H 6.785567 5.114589 4.578967 4.582310 4.737110 41 H 3.852733 3.801175 2.722401 3.875240 3.838501 42 H 5.321138 6.093245 5.431090 6.189598 6.110985 43 H 4.874656 5.049287 4.694473 5.099544 5.381285 44 H 2.731124 1.090579 2.193336 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982837 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769086 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726756 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226479 0.000000 21 C 4.717017 3.032367 2.500798 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942770 3.759971 2.451511 2.424577 25 C 4.148298 3.760355 2.481850 3.717579 1.402858 26 C 3.850555 6.217556 5.716514 10.204961 6.706511 27 C 4.869222 7.215419 6.517948 10.423896 7.311291 28 C 6.129577 8.516498 7.877231 11.756439 8.695975 29 C 6.577051 8.976824 8.524915 12.813360 9.496712 30 C 5.864424 8.200836 7.933888 12.644178 9.045524 31 C 4.513502 6.829043 6.574369 11.408199 7.713342 32 H 6.750063 7.912169 7.014554 8.774511 7.084402 33 H 5.677942 7.566257 7.154217 11.183173 8.003300 34 H 2.417685 4.136962 3.113550 7.022922 3.710319 35 H 2.120965 4.271891 4.332028 9.781651 5.694079 36 H 3.491738 1.081029 2.215281 6.611517 2.942009 37 H 4.824534 2.747043 2.727876 4.584582 2.163027 38 H 6.862694 5.078104 4.648515 2.672579 3.409081 39 H 6.175033 5.882356 4.631273 2.673415 3.409659 40 H 3.766229 4.026577 2.681055 4.593855 2.152745 41 H 4.889912 7.112158 6.239022 9.652583 6.843386 42 H 7.644923 10.048370 9.604957 13.828765 10.569446 43 H 6.509402 8.763861 8.638425 13.543820 9.826002 44 H 3.362189 5.082788 4.954845 9.800178 6.064187 45 H 2.556702 3.870129 3.483908 8.044567 4.413732 46 H 2.756316 4.798902 4.170231 8.520038 5.051935 47 H 2.703365 4.533287 4.421761 9.433927 5.597709 48 H 3.435156 5.727180 5.397663 10.191033 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969123 9.001194 8.951521 7.851820 6.651573 27 C 8.629573 9.523754 9.272714 8.061657 6.992809 28 C 10.015878 10.908188 10.631945 9.400237 8.358345 29 C 10.781461 11.774885 11.625482 10.447699 9.322477 30 C 10.267529 11.364179 11.378694 10.293612 9.075456 31 C 8.911661 10.034844 10.111945 9.078069 7.825092 32 H 7.842144 8.271936 7.995019 7.246029 6.760639 33 H 9.008441 9.964262 10.021279 9.128919 8.081801 34 H 5.033251 5.923271 5.770244 4.663026 3.473508 35 H 6.797713 8.063962 8.383910 7.524652 6.151384 36 H 2.939981 4.261402 5.278701 5.289905 4.290110 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878334 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177807 8.955685 8.572883 7.310726 6.345552 42 H 11.860105 12.841115 12.662305 11.464767 10.363036 43 H 11.002487 12.152004 12.249439 11.209532 9.957846 44 H 7.009826 8.164816 8.485271 7.726525 6.498002 45 H 5.332663 6.430648 6.739301 6.041351 4.860203 46 H 6.416356 7.395327 7.257580 6.091037 4.863678 47 H 6.811945 7.961176 8.093211 7.110817 5.799055 48 H 7.819024 8.911513 8.890391 7.765930 6.489636 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515591 5.422686 6.202813 6.990149 7.062973 33 H 3.023755 3.494105 3.862149 3.852098 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271915 8.291042 9.587808 10.018604 9.198268 37 H 8.272810 9.075210 10.448443 11.099822 10.460953 38 H 9.976789 10.542741 11.928101 12.766001 12.310985 39 H 8.078133 8.101690 9.384570 10.524641 10.513315 40 H 5.842201 6.070962 7.414485 8.425344 8.267215 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973917 4.903728 4.955803 4.027120 45 H 3.453104 4.465714 5.684365 6.108042 5.412634 46 H 3.330251 3.685967 4.787279 5.492701 5.259217 47 H 4.009714 4.749346 5.680523 6.003731 5.435138 48 H 2.665282 3.207412 3.967534 4.284919 3.887970 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969357 4.922950 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828063 8.716038 8.491583 5.176622 5.218849 37 H 9.081376 8.303340 9.184852 5.562228 6.814859 38 H 10.966951 9.020293 10.801439 6.945573 8.936775 39 H 9.376435 7.299168 9.407942 4.962591 8.061073 40 H 7.075018 6.415154 7.504616 2.705077 5.604129 41 H 3.371173 5.063758 4.074934 3.175281 4.530898 42 H 3.392059 7.749064 4.614315 6.934011 6.070670 43 H 2.137671 7.868335 3.948383 6.553170 4.571866 44 H 2.794452 5.162732 2.689579 3.640505 2.568622 45 H 4.095213 4.609907 3.795315 2.551383 3.053846 46 H 4.260980 7.304634 6.152232 2.619818 3.063715 47 H 4.434543 8.526435 6.747288 3.867971 2.518158 48 H 3.081187 7.766449 5.620256 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324954 0.000000 38 H 4.727222 2.463015 0.000000 39 H 6.303754 4.963536 4.307103 0.000000 40 H 4.756813 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734804 9.995698 7.248874 5.381761 42 H 11.086741 12.184355 13.836679 11.499570 9.446325 43 H 9.712738 11.112601 13.068033 11.481107 9.189820 44 H 5.968984 7.012501 8.966029 8.252805 6.073940 45 H 4.769150 5.426114 7.242933 6.626440 4.572975 46 H 5.815110 6.862374 8.426553 6.310625 3.969437 47 H 5.433247 7.012695 8.901428 7.516261 5.117749 48 H 6.732372 8.112311 9.908608 8.019866 5.635953 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952275 4.506311 0.000000 45 H 4.540441 7.163625 6.065944 1.773425 0.000000 46 H 3.524196 6.456855 6.094372 4.759445 4.398747 47 H 4.917300 6.927240 6.016208 4.914887 4.843466 48 H 3.562547 5.190044 4.588582 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596721447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052747078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3275. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 2792 2673. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000319 -0.000003082 -0.000001888 2 9 -0.000000508 -0.000001500 -0.000000883 3 9 0.000002217 0.000002844 0.000001375 4 8 0.000000674 0.000000806 0.000000426 5 7 -0.000002046 0.000000683 0.000001072 6 7 -0.000002313 0.000001413 0.000001384 7 7 -0.000002795 0.000002259 0.000002087 8 7 0.000000463 -0.000000976 -0.000000701 9 7 0.000000035 0.000001741 0.000001127 10 6 -0.000002782 0.000002321 0.000002148 11 6 -0.000002435 0.000001138 0.000001197 12 6 -0.000001361 -0.000000199 0.000000113 13 6 0.000000055 -0.000000171 -0.000000072 14 6 0.000000850 -0.000001165 -0.000001095 15 6 0.000002301 -0.000001124 -0.000001278 16 6 0.000000421 -0.000001749 -0.000001062 17 6 -0.000000342 -0.000002699 -0.000001638 18 6 -0.000000074 -0.000001436 -0.000001036 19 6 0.000000073 0.000001200 0.000000822 20 6 -0.000000045 -0.000000767 -0.000000642 21 6 -0.000000773 -0.000001279 -0.000000528 22 6 -0.000000843 -0.000000564 -0.000000179 23 6 0.000000090 0.000000479 0.000000307 24 6 0.000000762 0.000000988 0.000000460 25 6 0.000000783 0.000000337 -0.000000007 26 6 0.000000540 0.000000271 0.000000048 27 6 0.000001196 0.000001365 0.000000700 28 6 0.000001541 0.000001821 0.000000690 29 6 0.000001149 0.000001064 0.000000470 30 6 0.000000492 -0.000000069 -0.000000075 31 6 0.000000264 -0.000000400 -0.000000467 32 1 -0.000003036 0.000003055 0.000002690 33 1 -0.000002282 0.000000813 0.000001010 34 1 0.000000553 0.000000495 0.000000103 35 1 0.000000390 -0.000001965 -0.000001359 36 1 -0.000000780 -0.000003289 -0.000002018 37 1 -0.000001381 -0.000002124 -0.000001055 38 1 -0.000001339 -0.000000951 -0.000000312 39 1 0.000001357 0.000001861 0.000000893 40 1 0.000001333 0.000000667 0.000000157 41 1 0.000001533 0.000001956 0.000000971 42 1 0.000001464 0.000001382 0.000000582 43 1 0.000000234 -0.000000654 -0.000000453 44 1 -0.000001842 -0.000001035 -0.000000186 45 1 -0.000001731 -0.000000687 -0.000000077 46 1 0.000002792 -0.000000364 -0.000000841 47 1 0.000002796 -0.000001862 -0.000001832 48 1 0.000002667 -0.000000850 -0.000001147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001388 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 0.000000041 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= 4.27D-11 DEPred=-1.31D-11 R=-3.25D+00 Trust test=-3.25D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.57570595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-1.288419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981728 6.703366 2 9 0 -2.019126 10.795483 2.824706 3 9 0 2.458107 9.483319 0.049522 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084609 11.154930 5.098721 6 7 0 2.103596 10.869121 5.935406 7 7 0 2.711652 12.476438 4.463106 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270359 11.915543 10 6 0 3.051750 11.688494 5.515758 11 6 0 1.465383 12.105470 4.226603 12 6 0 -0.144991 10.402898 5.142850 13 6 0 -0.085087 9.167215 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375313 7.097886 3.445201 16 6 0 -1.519083 7.872604 5.797878 17 6 0 -2.201535 7.295844 8.059984 18 6 0 -0.887851 7.036261 7.763465 19 6 0 3.017120 4.742022 11.213143 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089560 6.420078 10.051924 22 6 0 0.857725 5.856841 10.892158 23 6 0 2.035655 5.320762 10.350528 24 6 0 2.253397 5.355781 8.965937 25 6 0 1.296616 5.918291 8.134725 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200297 9.326766 2.029629 28 6 0 1.345771 9.805285 0.735363 29 6 0 0.387842 10.604194 0.126930 30 6 0 -0.755479 10.928776 0.851344 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022041 11.722461 5.992465 33 1 0 0.810998 12.491639 3.458160 34 1 0 0.855568 7.946884 5.349865 35 1 0 -2.243422 8.954075 4.123288 36 1 0 -2.739601 7.103068 8.977560 37 1 0 -0.985859 6.854410 10.483509 38 1 0 0.697908 5.836673 11.965256 39 1 0 3.166197 4.940369 8.551267 40 1 0 1.456550 5.940830 7.062122 41 1 0 1.970597 8.710536 2.476549 42 1 0 0.536250 10.961487 -0.886376 43 1 0 -1.537083 11.549959 0.426745 44 1 0 -0.973298 11.057950 4.870498 45 1 0 -0.280341 10.077086 6.175392 46 1 0 -0.495812 6.482836 3.648752 47 1 0 -2.271329 6.491208 3.599232 48 1 0 -1.345531 7.410963 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412414 3.864391 5.493194 2.824617 0.000000 6 N 5.910256 5.165143 6.057206 3.048401 1.349096 7 N 7.602417 5.281119 5.338799 4.407882 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619930 13.031490 8.923526 10.065971 10 C 7.191937 5.809734 5.924098 3.986392 2.080445 11 C 6.560654 3.977836 5.030823 3.744481 1.345030 12 C 4.052735 3.006708 5.793421 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744722 3.804173 5.649428 2.945058 5.024435 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299911 9.521806 4.943128 5.870295 18 C 2.541923 6.308951 8.757193 4.029347 5.287239 19 C 8.184716 11.505391 12.141615 7.890484 9.068966 20 C 3.980243 7.582669 9.428238 4.687317 5.980282 21 C 4.700862 8.666030 10.766712 6.000073 6.952102 22 C 6.075454 9.886871 11.544492 6.878657 7.853988 23 C 6.760071 10.151444 11.118276 6.680708 7.907179 24 C 6.290422 9.249839 9.827560 5.533090 7.067642 25 C 4.973109 7.935833 8.912294 4.403707 6.056786 26 C 5.254105 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574783 29 C 7.847050 3.620508 2.355493 4.945423 5.050494 30 C 6.924630 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984312 6.884016 6.540505 4.705181 3.122399 33 H 6.735186 3.359734 4.835470 4.234687 2.133798 34 H 4.082473 4.770200 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788782 37 H 4.427232 8.675076 11.297793 6.503520 7.195641 38 H 6.777358 10.748103 12.584953 7.897621 8.693831 39 H 7.115856 9.693473 9.665373 5.728338 7.407688 40 H 4.910990 7.321452 7.920157 3.569715 5.583916 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013277 43 H 7.365883 2.559652 4.513849 5.766150 5.371841 44 H 4.112573 2.312554 6.123382 3.364487 2.072794 45 H 3.470340 3.842728 6.736314 2.720302 2.045497 46 H 4.222265 4.647414 5.539223 2.601402 5.140876 47 H 3.518838 4.380670 6.627272 3.931908 5.938104 48 H 4.645732 3.477142 4.927385 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380605 0.000000 9 N 9.068412 11.139878 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203607 1.321642 5.615922 11.226376 2.086229 12 C 2.429331 3.594722 3.342535 9.958030 3.465684 13 C 3.269804 4.340611 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831416 3.157243 10.328865 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984671 7.994716 2.304952 7.760336 7.305166 18 C 5.194359 7.310562 1.376132 6.856446 6.497377 19 C 8.138205 10.270224 6.471682 1.163244 8.984145 20 C 5.559811 7.790015 2.454844 5.389724 6.779431 21 C 6.445901 8.704089 3.724365 4.831495 7.628947 22 C 7.158529 9.412163 4.867718 3.508887 8.229677 23 C 7.090995 9.290986 5.075290 2.592341 8.059495 24 C 6.293130 8.437372 4.238788 3.509740 7.255643 25 C 5.477129 7.648033 2.858156 4.832671 6.575311 26 C 3.964585 4.233875 4.395561 11.256473 4.548125 27 C 4.295335 4.257516 5.159175 11.407782 4.599863 28 C 5.361575 4.785056 6.514159 12.717353 5.413780 29 C 6.062374 5.263821 7.187358 13.814385 6.108320 30 C 5.833142 5.240332 6.663799 13.698330 6.068683 31 C 4.854143 4.745711 5.331748 12.485017 5.339372 32 H 2.100447 2.150474 6.321507 9.521521 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231084 4.974762 1.877824 8.086147 4.341702 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847950 8.886482 3.348829 7.721689 8.157815 37 H 6.807928 9.029066 4.065809 5.637416 8.021795 38 H 7.978759 10.218801 5.828278 3.489238 9.021108 39 H 6.566731 8.585570 4.881133 3.491243 7.400310 40 H 5.096686 7.144532 2.510964 5.648938 6.162105 41 H 4.079322 4.321758 4.904912 10.593073 4.390207 42 H 7.000129 5.970295 8.263760 14.812608 6.916907 43 H 6.638028 5.933155 7.425975 14.616240 6.853804 44 H 3.261435 3.969500 4.054151 10.892016 4.124919 45 H 2.523503 4.200100 2.743279 9.134702 3.759599 46 H 5.587952 6.846479 2.960308 9.582365 6.570372 47 H 6.615421 7.835774 3.473626 10.542385 7.682449 48 H 6.030454 6.810518 4.158382 11.272829 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501839 2.481118 17 C 7.160559 4.732106 4.781804 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268398 8.882169 8.852264 8.889933 9.229544 20 C 7.312350 5.297716 5.226337 4.916487 5.464770 21 C 8.287093 6.321783 6.462875 6.129972 6.764716 22 C 9.156650 7.397744 7.523701 7.324269 7.872980 23 C 9.157508 7.596265 7.556290 7.515289 7.904202 24 C 8.284960 6.770646 6.533829 6.570067 6.832349 25 C 7.320047 5.580434 5.284995 5.210182 5.524698 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552205 3.558090 2.529177 3.631826 3.688566 28 C 4.182573 4.690997 3.804189 4.784422 4.698674 29 C 4.496914 5.048156 4.346782 5.135736 5.139439 30 C 4.208231 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522502 4.802870 5.820026 34 H 4.350567 2.660071 1.921380 2.476193 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079450 5.685586 5.840669 4.953335 5.698097 37 H 8.528253 6.466952 6.754124 6.299304 7.053278 38 H 9.988673 8.252643 8.483761 8.258401 8.858907 39 H 8.540150 7.240200 6.881385 7.045738 7.166038 40 H 6.785502 5.114546 4.578938 4.582303 4.737124 41 H 3.852727 3.801179 2.722401 3.875237 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874660 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032364 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756441 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574373 11.408202 7.713345 32 H 6.750061 7.912173 7.014553 8.774502 7.084399 33 H 5.677943 7.566269 7.154222 11.183170 8.003303 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593854 2.152746 41 H 4.889910 7.112157 6.239022 9.652585 6.843386 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763865 8.638428 13.543823 9.826005 44 H 3.362193 5.082797 4.954851 9.800180 6.064192 45 H 2.556704 3.870139 3.483914 8.044569 4.413736 46 H 2.756317 4.798900 4.170232 8.520043 5.051937 47 H 2.703363 4.533279 4.421756 9.433928 5.597705 48 H 3.435156 5.727177 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969139 9.001209 8.951524 7.851809 6.651560 27 C 8.629588 9.523768 9.272716 8.061645 6.992795 28 C 10.015893 10.908202 10.631947 9.400225 8.358331 29 C 10.781477 11.774900 11.625485 10.447688 9.322464 30 C 10.267545 11.364193 11.378697 10.293602 9.075445 31 C 8.911677 10.034858 10.111948 9.078059 7.825081 32 H 7.842177 8.271964 7.995011 7.245983 6.760593 33 H 9.008473 9.964289 10.021278 9.128888 8.081769 34 H 5.033266 5.923284 5.770248 4.663016 3.473494 35 H 6.797719 8.063966 8.383912 7.524649 6.151380 36 H 2.939975 4.261399 5.278705 5.289913 4.290119 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177821 8.955698 8.572885 7.310713 6.345537 42 H 11.860120 12.841130 12.662307 11.464755 10.363023 43 H 11.002503 12.152018 12.249442 11.209522 9.957836 44 H 7.009852 8.164837 8.485273 7.726508 6.497983 45 H 5.332692 6.430671 6.739304 6.041332 4.860180 46 H 6.416354 7.395327 7.257586 6.091048 4.863689 47 H 6.811932 7.961166 8.093211 7.110827 5.799066 48 H 7.819024 8.911514 8.890396 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422699 6.202830 6.990166 7.062985 33 H 3.023744 3.494092 3.862138 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008484 5.061356 4.101102 36 H 7.271917 8.291042 9.587808 10.018604 9.198270 37 H 8.272837 9.075236 10.448469 11.099849 10.460981 38 H 9.976811 10.542762 11.928123 12.766023 12.311007 39 H 8.078112 8.101667 9.384546 10.524619 10.513295 40 H 5.842174 6.070932 7.414456 8.425317 8.267190 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973921 4.903733 4.955808 4.027124 45 H 3.453105 4.465716 5.684368 6.108044 5.412635 46 H 3.330246 3.685958 4.787268 5.492692 5.259211 47 H 4.009712 4.749340 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967528 4.284912 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375218 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969353 4.922939 0.000000 35 H 2.821327 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716043 8.491598 5.176625 5.218848 37 H 9.081404 8.303401 9.184910 5.562252 6.814870 38 H 10.966973 9.020344 10.801483 6.945592 8.936782 39 H 9.376415 7.299090 9.407889 4.962571 8.061067 40 H 7.074994 6.415073 7.504557 2.705042 5.604121 41 H 3.371173 5.063772 4.074920 3.175279 4.530896 42 H 3.392059 7.749082 4.614309 6.934010 6.070669 43 H 2.137670 7.868345 3.948382 6.553170 4.571866 44 H 2.794456 5.162732 2.689587 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152219 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766453 5.620247 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324935 0.000000 38 H 4.727214 2.463013 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756826 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734829 9.995719 7.248849 5.381728 42 H 11.086742 12.184383 13.836701 11.499547 9.446299 43 H 9.712741 11.112629 13.068055 11.481087 9.189798 44 H 5.968993 7.012546 8.966062 8.252774 6.073903 45 H 4.769160 5.426165 7.242969 6.626406 4.572930 46 H 5.815108 6.862369 8.426550 6.310639 3.969456 47 H 5.433237 7.012675 8.901412 7.516279 5.117774 48 H 6.732367 8.112309 9.908607 8.019875 5.635964 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506314 0.000000 45 H 4.540443 7.163627 6.065946 1.773424 0.000000 46 H 3.524185 6.456845 6.094367 4.759446 4.398746 47 H 4.917293 6.927234 6.016207 4.914889 4.843464 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593892211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049917982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2772 367. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000123 -0.000003115 -0.000002040 2 9 -0.000000449 -0.000001531 -0.000000876 3 9 0.000002181 0.000002874 0.000001369 4 8 0.000000631 0.000000787 0.000000324 5 7 -0.000002119 0.000000754 0.000000751 6 7 -0.000002203 0.000001416 0.000001544 7 7 -0.000002909 0.000002164 0.000002109 8 7 0.000000407 -0.000000897 -0.000000719 9 7 0.000000006 0.000001787 0.000001097 10 6 -0.000002707 0.000002368 0.000002054 11 6 -0.000002267 0.000001315 0.000001423 12 6 -0.000001528 -0.000000523 0.000000066 13 6 0.000000234 -0.000000079 -0.000000147 14 6 0.000000721 -0.000001372 -0.000000901 15 6 0.000002395 -0.000001039 -0.000001179 16 6 0.000000293 -0.000001552 -0.000001276 17 6 -0.000000446 -0.000002651 -0.000001677 18 6 0.000000043 -0.000001556 -0.000000850 19 6 0.000000248 0.000001049 0.000000957 20 6 0.000000012 -0.000000837 -0.000000404 21 6 -0.000000764 -0.000001195 -0.000000795 22 6 -0.000000810 -0.000000541 -0.000000209 23 6 -0.000000141 0.000000614 0.000000298 24 6 0.000000769 0.000000974 0.000000297 25 6 0.000000656 0.000000314 0.000000074 26 6 0.000000549 0.000000286 0.000000077 27 6 0.000001272 0.000001432 0.000000566 28 6 0.000001534 0.000001730 0.000000928 29 6 0.000001248 0.000001065 0.000000390 30 6 0.000000536 -0.000000037 -0.000000227 31 6 0.000000126 -0.000000436 -0.000000181 32 1 -0.000003062 0.000003065 0.000002658 33 1 -0.000002295 0.000000766 0.000001050 34 1 0.000000561 0.000000439 0.000000260 35 1 0.000000367 -0.000001947 -0.000001358 36 1 -0.000000710 -0.000003334 -0.000001969 37 1 -0.000001355 -0.000002073 -0.000001058 38 1 -0.000001306 -0.000000925 -0.000000278 39 1 0.000001371 0.000001796 0.000000906 40 1 0.000001316 0.000000640 0.000000116 41 1 0.000001482 0.000001994 0.000000932 42 1 0.000001445 0.000001395 0.000000580 43 1 0.000000197 -0.000000632 -0.000000479 44 1 -0.000001852 -0.000000980 -0.000000305 45 1 -0.000001735 -0.000000647 -0.000000007 46 1 0.000002739 -0.000000369 -0.000000869 47 1 0.000002776 -0.000001897 -0.000001859 48 1 0.000002666 -0.000000861 -0.000001159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003334 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000048 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= -5.59D-11 DEPred=-1.29D-11 R= 4.34D+00 Trust test= 4.34D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-4.24851583D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 -0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 -0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 -0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D11 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-0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.442816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995846 7.981728 6.703364 2 9 0 -2.019128 10.795472 2.824704 3 9 0 2.458121 9.483340 0.049532 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084601 11.154929 5.098722 6 7 0 2.103592 10.869120 5.935400 7 7 0 2.711633 12.476454 4.463114 8 7 0 -0.528919 7.361610 6.475419 9 7 0 3.815433 4.270354 11.915540 10 6 0 3.051740 11.688502 5.515757 11 6 0 1.465365 12.105481 4.226612 12 6 0 -0.144996 10.402891 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387787 8.320196 4.370311 15 6 0 -1.375307 7.097878 3.445198 16 6 0 -1.519083 7.872598 5.797874 17 6 0 -2.201532 7.295847 8.059983 18 6 0 -0.887849 7.036260 7.763463 19 6 0 3.017118 4.742018 11.213141 20 6 0 0.112479 6.452948 8.663843 21 6 0 -0.089539 6.420120 10.051926 22 6 0 0.857745 5.856881 10.892160 23 6 0 2.035653 5.320758 10.350526 24 6 0 2.253375 5.355735 8.965930 25 6 0 1.296596 5.918248 8.134719 26 6 0 0.059700 9.645613 2.766268 27 6 0 1.200304 9.326774 2.029633 28 6 0 1.345781 9.805298 0.735370 29 6 0 0.387851 10.604204 0.126936 30 6 0 -0.755475 10.928778 0.851347 31 6 0 -0.898596 10.448951 2.144232 32 1 0 4.022033 11.722471 5.992459 33 1 0 0.810974 12.491653 3.458176 34 1 0 0.855569 7.946879 5.349865 35 1 0 -2.243421 8.954065 4.123283 36 1 0 -2.739597 7.103073 8.977562 37 1 0 -0.985820 6.854487 10.483512 38 1 0 0.697945 5.836747 11.965262 39 1 0 3.166159 4.940290 8.551257 40 1 0 1.456513 5.940756 7.062112 41 1 0 1.970605 8.710546 2.476554 42 1 0 0.536260 10.961501 -0.886369 43 1 0 -1.537080 11.549958 0.426746 44 1 0 -0.973305 11.057941 4.870496 45 1 0 -0.280346 10.077079 6.175392 46 1 0 -0.495806 6.482828 3.648752 47 1 0 -2.271323 6.491200 3.599224 48 1 0 -1.345519 7.410955 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890310 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623638 4.241397 4.795003 0.000000 5 N 5.412405 3.864389 5.493185 2.824621 0.000000 6 N 5.910251 5.165141 6.057187 3.048398 1.349096 7 N 7.602408 5.281116 5.338792 4.407892 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346034 9 N 9.345298 12.619928 13.031487 8.923523 10.065974 10 C 7.191932 5.809731 5.924080 3.986395 2.080445 11 C 6.560644 3.977834 5.030823 3.744493 1.345030 12 C 4.052726 3.006708 5.793416 2.422943 1.442018 13 C 4.016822 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985713 5.900257 2.441304 3.831318 15 C 3.744727 3.804172 5.649437 2.945056 5.024436 16 C 1.735699 4.199164 7.173288 2.923545 4.247550 17 C 1.715163 6.299905 9.521807 4.943125 5.870286 18 C 2.541923 6.308947 8.757194 4.029344 5.287234 19 C 8.184715 11.505389 12.141613 7.890481 9.068968 20 C 3.980243 7.582665 9.428238 4.687315 5.980279 21 C 4.700863 8.666012 10.766697 6.000056 6.952069 22 C 6.075455 9.886856 11.544478 6.878642 7.853961 23 C 6.760069 10.151440 11.118275 6.680705 7.907180 24 C 6.290419 9.249848 9.827573 5.533103 7.067672 25 C 4.973106 7.935843 8.912310 4.403723 6.056819 26 C 5.254103 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574192 28 C 7.602111 4.082693 1.345856 4.032708 4.574775 29 C 7.847049 3.620509 2.355493 4.945424 5.050487 30 C 6.924628 2.347068 3.613778 4.796095 4.634353 31 C 5.592077 1.355991 4.072803 3.683832 3.627739 32 H 7.984308 6.884013 6.540482 4.705183 3.122399 33 H 6.735173 3.359732 4.835482 4.234702 2.133798 34 H 4.082471 4.770200 5.746513 0.978423 3.226006 35 H 2.858041 2.264375 6.243402 3.360864 4.107435 36 H 2.451464 7.211834 10.601492 6.004566 6.788772 37 H 4.427234 8.675046 11.297766 6.503492 7.195583 38 H 6.777360 10.748081 12.584930 7.897599 8.693787 39 H 7.115853 9.693491 9.665399 5.728362 7.407741 40 H 4.910984 7.321474 7.920189 3.569752 5.583979 41 H 6.562220 4.515097 2.593321 2.247237 3.692666 42 H 8.885880 4.508840 2.598926 5.990174 6.013269 43 H 7.365880 2.559652 4.513849 5.766150 5.371836 44 H 4.112562 2.312553 6.123377 3.364487 2.072793 45 H 3.470330 3.842729 6.736311 2.720304 2.045498 46 H 4.222268 4.647415 5.539236 2.601402 5.140878 47 H 3.518848 4.380667 6.627281 3.931908 5.938105 48 H 4.645738 3.477143 4.927392 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418638 6.380610 0.000000 9 N 9.068417 11.139889 7.617360 0.000000 10 C 1.321541 1.358160 5.697725 9.826972 0.000000 11 C 2.203607 1.321642 5.615925 11.226382 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269801 4.340615 2.936963 9.934406 4.233513 14 C 4.597417 5.838522 2.467392 10.020239 5.689194 15 C 5.703167 6.831421 3.157241 10.328861 6.705206 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984666 7.994708 2.304952 7.760335 7.305161 18 C 5.194358 7.310561 1.376132 6.856445 6.497377 19 C 8.138210 10.270234 6.471681 1.163244 8.984154 20 C 5.559812 7.790017 2.454844 5.389723 6.779434 21 C 6.445868 8.704055 3.724360 4.831496 7.628913 22 C 7.158501 9.412135 4.867714 3.508888 8.229649 23 C 7.090999 9.290993 5.075289 2.592341 8.059503 24 C 6.293167 8.437417 4.238790 3.509740 7.255689 25 C 5.477169 7.648078 2.858159 4.832670 6.575358 26 C 3.964577 4.233876 4.395560 11.256470 4.548120 27 C 4.295321 4.257515 5.159176 11.407780 4.599851 28 C 5.361559 4.785050 6.514160 12.717350 5.413765 29 C 6.062360 5.263813 7.187358 13.814382 6.108305 30 C 5.833132 5.240325 6.663798 13.698328 6.068673 31 C 4.854136 4.745707 5.331746 12.485015 5.339365 32 H 2.100447 2.150474 6.321513 9.521535 1.081604 33 H 3.231117 2.150031 6.100526 12.171423 3.146382 34 H 3.231084 4.974772 1.877823 8.086144 4.341708 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847944 8.886471 3.348828 7.721685 8.157808 37 H 6.807868 9.029002 4.065801 5.637417 8.021732 38 H 7.978712 10.218751 5.828274 3.489238 9.021059 39 H 6.566794 8.585644 4.881137 3.491242 7.400386 40 H 5.096760 7.144611 2.510971 5.648939 6.162186 41 H 4.079307 4.321760 4.904913 10.593071 4.390196 42 H 7.000114 5.970284 8.263761 14.812606 6.916891 43 H 6.638020 5.933146 7.425974 14.616238 6.853794 44 H 3.261437 3.969497 4.054148 10.892015 4.124919 45 H 2.523507 4.200100 2.743279 9.134701 3.759601 46 H 5.587950 6.846488 2.960304 9.582359 6.570375 47 H 6.615420 7.835779 3.473627 10.542384 7.682450 48 H 6.030449 6.810521 4.158380 11.272823 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322341 1.554270 0.000000 14 C 4.742311 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412309 2.952890 2.505848 1.501838 2.481118 17 C 7.160548 4.732096 4.781800 3.914735 4.692343 18 C 6.613920 4.330549 4.227246 3.662227 4.346128 19 C 10.268404 8.882167 8.852262 8.889931 9.229540 20 C 7.312349 5.297711 5.226334 4.916486 5.464769 21 C 8.287059 6.321754 6.462857 6.129966 6.764718 22 C 9.156622 7.397720 7.523686 7.324264 7.872981 23 C 9.157511 7.596262 7.556287 7.515287 7.904199 24 C 8.284997 6.770666 6.533840 6.570069 6.832341 25 C 7.320085 5.580456 5.285009 5.210185 5.524690 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552210 3.558087 2.529177 3.631830 3.688573 28 C 4.182573 4.690993 3.804189 4.784425 4.698682 29 C 4.496912 5.048152 4.346782 5.135739 5.139446 30 C 4.208228 4.366491 3.844374 4.425791 4.667767 31 C 3.559313 3.092207 2.557135 3.118707 3.626218 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522510 4.802874 5.820035 34 H 4.350577 2.660072 1.921381 2.476194 3.053746 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079438 5.685576 5.840665 4.953336 5.698102 37 H 8.528191 6.466903 6.754094 6.299294 7.053283 38 H 9.988627 8.252607 8.483739 8.258394 8.858911 39 H 8.540212 7.240235 6.881407 7.045743 7.166027 40 H 6.785571 5.114592 4.578968 4.582310 4.737109 41 H 3.852734 3.801175 2.722401 3.875240 3.838502 42 H 5.321137 6.093245 5.431090 6.189599 6.110985 43 H 4.874655 5.049286 4.694473 5.099544 5.381286 44 H 2.731124 1.090579 2.193336 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982837 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769086 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717017 3.032367 2.500798 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942770 3.759971 2.451511 2.424577 25 C 4.148298 3.760354 2.481850 3.717580 1.402858 26 C 3.850555 6.217556 5.716514 10.204962 6.706511 27 C 4.869223 7.215419 6.517948 10.423897 7.311291 28 C 6.129578 8.516498 7.877231 11.756439 8.695975 29 C 6.577051 8.976824 8.524915 12.813361 9.496712 30 C 5.864424 8.200836 7.933888 12.644178 9.045524 31 C 4.513502 6.829042 6.574369 11.408200 7.713342 32 H 6.750063 7.912170 7.014555 8.774514 7.084404 33 H 5.677942 7.566256 7.154216 11.183175 8.003301 34 H 2.417685 4.136962 3.113550 7.022923 3.710319 35 H 2.120965 4.271891 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215280 6.611518 2.942009 37 H 4.824533 2.747043 2.727876 4.584583 2.163027 38 H 6.862694 5.078104 4.648515 2.672579 3.409082 39 H 6.175034 5.882356 4.631273 2.673416 3.409659 40 H 3.766229 4.026576 2.681055 4.593855 2.152745 41 H 4.889912 7.112158 6.239023 9.652583 6.843386 42 H 7.644923 10.048370 9.604957 13.828766 10.569446 43 H 6.509402 8.763861 8.638425 13.543821 9.826002 44 H 3.362189 5.082787 4.954844 9.800179 6.064187 45 H 2.556702 3.870128 3.483907 8.044568 4.413731 46 H 2.756316 4.798902 4.170231 8.520037 5.051935 47 H 2.703365 4.533288 4.421761 9.433927 5.597708 48 H 3.435156 5.727180 5.397663 10.191032 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430904 1.402046 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969122 9.001194 8.951521 7.851820 6.651574 27 C 8.629572 9.523753 9.272714 8.061658 6.992810 28 C 10.015877 10.908188 10.631945 9.400237 8.358346 29 C 10.781460 11.774885 11.625482 10.447699 9.322477 30 C 10.267528 11.364178 11.378695 10.293612 9.075457 31 C 8.911660 10.034843 10.111945 9.078069 7.825092 32 H 7.842144 8.271936 7.995022 7.246034 6.760643 33 H 9.008440 9.964261 10.021280 9.128921 8.081803 34 H 5.033250 5.923270 5.770245 4.663027 3.473508 35 H 6.797713 8.063962 8.383910 7.524652 6.151384 36 H 2.939982 4.261402 5.278701 5.289905 4.290110 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412730 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177806 8.955684 8.572883 7.310726 6.345553 42 H 11.860104 12.841115 12.662305 11.464767 10.363037 43 H 11.002486 12.152003 12.249439 11.209532 9.957847 44 H 7.009825 8.164815 8.485271 7.726526 6.498003 45 H 5.332661 6.430647 6.739301 6.041352 4.860204 46 H 6.416356 7.395327 7.257580 6.091036 4.863677 47 H 6.811945 7.961177 8.093210 7.110816 5.799054 48 H 7.819024 8.911513 8.890391 7.765929 6.489636 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515591 5.422685 6.202811 6.990148 7.062972 33 H 3.023755 3.494106 3.862149 3.852098 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271915 8.291042 9.587808 10.018603 9.198268 37 H 8.272808 9.075208 10.448441 11.099820 10.460952 38 H 9.976789 10.542740 11.928100 12.766000 12.310984 39 H 8.078135 8.101692 9.384571 10.524643 10.513316 40 H 5.842202 6.070964 7.414486 8.425345 8.267216 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973917 4.903728 4.955803 4.027120 45 H 3.453104 4.465714 5.684365 6.108041 5.412634 46 H 3.330251 3.685968 4.787279 5.492702 5.259218 47 H 4.009714 4.749346 5.680524 6.003731 5.435138 48 H 2.665283 3.207413 3.967535 4.284919 3.887970 31 32 33 34 35 31 C 0.000000 32 H 6.375209 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969358 4.922951 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828063 8.716038 8.491582 5.176621 5.218849 37 H 9.081375 8.303338 9.184849 5.562227 6.814859 38 H 10.966950 9.020293 10.801438 6.945573 8.936775 39 H 9.376436 7.299174 9.407946 4.962592 8.061073 40 H 7.075020 6.415160 7.504620 2.705079 5.604129 41 H 3.371173 5.063757 4.074935 3.175281 4.530898 42 H 3.392059 7.749062 4.614315 6.934011 6.070670 43 H 2.137671 7.868333 3.948382 6.553170 4.571866 44 H 2.794453 5.162732 2.689578 3.640505 2.568622 45 H 4.095213 4.609908 3.795314 2.551383 3.053847 46 H 4.260980 7.304635 6.152233 2.619817 3.063715 47 H 4.434543 8.526435 6.747288 3.867971 2.518158 48 H 3.081187 7.766448 5.620256 3.720712 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324955 0.000000 38 H 4.727222 2.463015 0.000000 39 H 6.303754 4.963536 4.307103 0.000000 40 H 4.756812 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734803 9.995697 7.248876 5.381762 42 H 11.086741 12.184354 13.836678 11.499571 9.446327 43 H 9.712738 11.112599 13.068032 11.481108 9.189822 44 H 5.968983 7.012498 8.966027 8.252807 6.073942 45 H 4.769149 5.426112 7.242932 6.626442 4.572977 46 H 5.815110 6.862374 8.426553 6.310623 3.969435 47 H 5.433248 7.012696 8.901429 7.516260 5.117747 48 H 6.732373 8.112311 9.908608 8.019865 5.635952 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952275 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524196 6.456856 6.094372 4.759445 4.398747 47 H 4.917300 6.927240 6.016208 4.914886 4.843466 48 H 3.562547 5.190044 4.588582 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596447511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052473126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000029 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3481 3341. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2432 95. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000355 -0.000003072 -0.000001889 2 9 -0.000000505 -0.000001500 -0.000000885 3 9 0.000002221 0.000002842 0.000001372 4 8 0.000000668 0.000000808 0.000000434 5 7 -0.000002000 0.000000687 0.000001096 6 7 -0.000002354 0.000001435 0.000001337 7 7 -0.000002768 0.000002304 0.000002064 8 7 0.000000454 -0.000000981 -0.000000673 9 7 0.000000059 0.000001727 0.000001147 10 6 -0.000002785 0.000002270 0.000002197 11 6 -0.000002509 0.000001084 0.000001201 12 6 -0.000001335 -0.000000167 0.000000116 13 6 0.000000058 -0.000000159 -0.000000075 14 6 0.000000851 -0.000001160 -0.000001109 15 6 0.000002301 -0.000001129 -0.000001283 16 6 0.000000448 -0.000001765 -0.000001040 17 6 -0.000000326 -0.000002705 -0.000001634 18 6 -0.000000054 -0.000001430 -0.000001082 19 6 -0.000000084 0.000001293 0.000000685 20 6 -0.000000039 -0.000000769 -0.000000640 21 6 -0.000000750 -0.000001291 -0.000000534 22 6 -0.000000751 -0.000000611 -0.000000201 23 6 0.000000119 0.000000464 0.000000323 24 6 0.000000757 0.000000980 0.000000566 25 6 0.000000785 0.000000333 0.000000021 26 6 0.000000544 0.000000268 0.000000040 27 6 0.000001179 0.000001367 0.000000714 28 6 0.000001546 0.000001817 0.000000692 29 6 0.000001146 0.000001066 0.000000467 30 6 0.000000484 -0.000000068 -0.000000068 31 6 0.000000277 -0.000000412 -0.000000461 32 1 -0.000003021 0.000003060 0.000002694 33 1 -0.000002278 0.000000821 0.000001004 34 1 0.000000552 0.000000497 0.000000094 35 1 0.000000388 -0.000001968 -0.000001360 36 1 -0.000000789 -0.000003288 -0.000002013 37 1 -0.000001388 -0.000002123 -0.000001050 38 1 -0.000001340 -0.000000951 -0.000000330 39 1 0.000001340 0.000001872 0.000000898 40 1 0.000001335 0.000000667 0.000000158 41 1 0.000001531 0.000001958 0.000000968 42 1 0.000001465 0.000001382 0.000000578 43 1 0.000000234 -0.000000653 -0.000000454 44 1 -0.000001839 -0.000001042 -0.000000180 45 1 -0.000001729 -0.000000685 -0.000000091 46 1 0.000002791 -0.000000363 -0.000000840 47 1 0.000002795 -0.000001862 -0.000001831 48 1 0.000002667 -0.000000850 -0.000001144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001388 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 0.000000046 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= 4.68D-11 DEPred=-1.44D-11 R=-3.25D+00 Trust test=-3.25D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.28511014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882633D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.503845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981728 6.703366 2 9 0 -2.019126 10.795483 2.824706 3 9 0 2.458106 9.483319 0.049522 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084610 11.154930 5.098721 6 7 0 2.103595 10.869121 5.935406 7 7 0 2.711652 12.476438 4.463106 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270359 11.915543 10 6 0 3.051750 11.688493 5.515759 11 6 0 1.465383 12.105470 4.226602 12 6 0 -0.144991 10.402898 5.142850 13 6 0 -0.085087 9.167215 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375313 7.097886 3.445201 16 6 0 -1.519083 7.872604 5.797878 17 6 0 -2.201535 7.295844 8.059984 18 6 0 -0.887851 7.036261 7.763465 19 6 0 3.017120 4.742022 11.213143 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089560 6.420077 10.051924 22 6 0 0.857724 5.856840 10.892158 23 6 0 2.035655 5.320762 10.350528 24 6 0 2.253398 5.355781 8.965937 25 6 0 1.296617 5.918292 8.134725 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200296 9.326766 2.029628 28 6 0 1.345771 9.805285 0.735363 29 6 0 0.387842 10.604194 0.126930 30 6 0 -0.755479 10.928776 0.851344 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022041 11.722461 5.992465 33 1 0 0.810999 12.491639 3.458160 34 1 0 0.855568 7.946884 5.349865 35 1 0 -2.243422 8.954075 4.123289 36 1 0 -2.739601 7.103068 8.977560 37 1 0 -0.985860 6.854408 10.483508 38 1 0 0.697907 5.836672 11.965256 39 1 0 3.166198 4.940371 8.551267 40 1 0 1.456551 5.940832 7.062122 41 1 0 1.970596 8.710536 2.476549 42 1 0 0.536250 10.961486 -0.886376 43 1 0 -1.537083 11.549959 0.426745 44 1 0 -0.973298 11.057950 4.870498 45 1 0 -0.280341 10.077086 6.175392 46 1 0 -0.495812 6.482836 3.648752 47 1 0 -2.271329 6.491209 3.599232 48 1 0 -1.345531 7.410963 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412414 3.864391 5.493194 2.824617 0.000000 6 N 5.910256 5.165143 6.057207 3.048401 1.349096 7 N 7.602417 5.281120 5.338799 4.407881 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619930 13.031490 8.923526 10.065971 10 C 7.191937 5.809734 5.924099 3.986391 2.080445 11 C 6.560655 3.977836 5.030823 3.744481 1.345030 12 C 4.052735 3.006708 5.793421 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900253 2.441304 3.831318 15 C 3.744722 3.804173 5.649428 2.945058 5.024435 16 C 1.735699 4.199168 7.173286 2.923546 4.247552 17 C 1.715163 6.299911 9.521806 4.943128 5.870295 18 C 2.541923 6.308952 8.757193 4.029347 5.287239 19 C 8.184716 11.505391 12.141616 7.890484 9.068966 20 C 3.980243 7.582669 9.428238 4.687318 5.980282 21 C 4.700862 8.666030 10.766713 6.000073 6.952102 22 C 6.075454 9.886871 11.544493 6.878657 7.853989 23 C 6.760071 10.151444 11.118277 6.680708 7.907179 24 C 6.290422 9.249839 9.827560 5.533090 7.067641 25 C 4.973109 7.935833 8.912294 4.403707 6.056785 26 C 5.254105 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574783 29 C 7.847050 3.620508 2.355493 4.945423 5.050495 30 C 6.924630 2.347068 3.613778 4.796094 4.634359 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984312 6.884016 6.540507 4.705181 3.122399 33 H 6.735187 3.359734 4.835469 4.234687 2.133798 34 H 4.082473 4.770199 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211839 10.601491 6.004570 6.788782 37 H 4.427232 8.675077 11.297794 6.503521 7.195642 38 H 6.777358 10.748103 12.584953 7.897622 8.693832 39 H 7.115856 9.693473 9.665373 5.728337 7.407687 40 H 4.910990 7.321452 7.920157 3.569714 5.583914 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013278 43 H 7.365883 2.559652 4.513849 5.766150 5.371841 44 H 4.112573 2.312554 6.123382 3.364487 2.072794 45 H 3.470340 3.842728 6.736315 2.720302 2.045497 46 H 4.222265 4.647414 5.539222 2.601402 5.140876 47 H 3.518838 4.380671 6.627271 3.931908 5.938104 48 H 4.645732 3.477142 4.927384 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380605 0.000000 9 N 9.068412 11.139878 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826961 0.000000 11 C 2.203607 1.321642 5.615922 11.226375 2.086229 12 C 2.429331 3.594722 3.342535 9.958031 3.465684 13 C 3.269804 4.340611 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703170 6.831416 3.157243 10.328865 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984671 7.994716 2.304952 7.760336 7.305166 18 C 5.194359 7.310562 1.376132 6.856446 6.497377 19 C 8.138205 10.270224 6.471682 1.163244 8.984144 20 C 5.559811 7.790014 2.454844 5.389724 6.779431 21 C 6.445901 8.704090 3.724365 4.831495 7.628947 22 C 7.158529 9.412164 4.867718 3.508887 8.229678 23 C 7.090995 9.290985 5.075290 2.592341 8.059494 24 C 6.293129 8.437371 4.238788 3.509740 7.255642 25 C 5.477128 7.648032 2.858155 4.832671 6.575310 26 C 3.964585 4.233875 4.395561 11.256473 4.548126 27 C 4.295336 4.257516 5.159175 11.407783 4.599863 28 C 5.361576 4.785057 6.514159 12.717353 5.413781 29 C 6.062375 5.263822 7.187358 13.814385 6.108321 30 C 5.833142 5.240332 6.663799 13.698331 6.068684 31 C 4.854143 4.745711 5.331748 12.485017 5.339372 32 H 2.100447 2.150474 6.321507 9.521521 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231084 4.974761 1.877824 8.086147 4.341702 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847950 8.886482 3.348829 7.721689 8.157815 37 H 6.807929 9.029067 4.065809 5.637416 8.021796 38 H 7.978759 10.218802 5.828278 3.489238 9.021109 39 H 6.566729 8.585568 4.881133 3.491243 7.400309 40 H 5.096684 7.144530 2.510964 5.648938 6.162103 41 H 4.079323 4.321758 4.904912 10.593074 4.390207 42 H 7.000130 5.970295 8.263760 14.812609 6.916908 43 H 6.638029 5.933155 7.425975 14.616241 6.853805 44 H 3.261435 3.969501 4.054151 10.892016 4.124919 45 H 2.523503 4.200100 2.743279 9.134702 3.759598 46 H 5.587952 6.846478 2.960308 9.582366 6.570371 47 H 6.615421 7.835774 3.473626 10.542385 7.682448 48 H 6.030455 6.810518 4.158382 11.272829 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501839 2.481118 17 C 7.160559 4.732106 4.781804 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268398 8.882169 8.852264 8.889933 9.229545 20 C 7.312350 5.297716 5.226337 4.916487 5.464770 21 C 8.287093 6.321783 6.462875 6.129972 6.764715 22 C 9.156650 7.397744 7.523702 7.324269 7.872980 23 C 9.157507 7.596265 7.556290 7.515289 7.904203 24 C 8.284960 6.770646 6.533829 6.570067 6.832349 25 C 7.320046 5.580434 5.284995 5.210182 5.524698 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552205 3.558090 2.529177 3.631826 3.688566 28 C 4.182573 4.690997 3.804189 4.784422 4.698674 29 C 4.496914 5.048156 4.346782 5.135736 5.139439 30 C 4.208231 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522502 4.802870 5.820026 34 H 4.350567 2.660071 1.921380 2.476193 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079450 5.685586 5.840669 4.953335 5.698097 37 H 8.528254 6.466953 6.754124 6.299305 7.053278 38 H 9.988674 8.252644 8.483762 8.258401 8.858907 39 H 8.540149 7.240199 6.881385 7.045738 7.166038 40 H 6.785500 5.114545 4.578937 4.582303 4.737124 41 H 3.852727 3.801179 2.722401 3.875236 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110978 43 H 4.874660 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982826 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032364 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574373 11.408202 7.713345 32 H 6.750061 7.912172 7.014553 8.774501 7.084399 33 H 5.677943 7.566269 7.154222 11.183170 8.003303 34 H 2.417685 4.136965 3.113553 7.022926 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747035 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593855 2.152746 41 H 4.889910 7.112157 6.239022 9.652585 6.843387 42 H 7.644922 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763865 8.638428 13.543823 9.826005 44 H 3.362193 5.082797 4.954851 9.800180 6.064192 45 H 2.556704 3.870139 3.483914 8.044569 4.413736 46 H 2.756317 4.798900 4.170232 8.520044 5.051937 47 H 2.703363 4.533278 4.421756 9.433928 5.597705 48 H 3.435156 5.727176 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969139 9.001209 8.951524 7.851809 6.651560 27 C 8.629589 9.523768 9.272716 8.061645 6.992795 28 C 10.015894 10.908203 10.631947 9.400225 8.358331 29 C 10.781477 11.774900 11.625485 10.447687 9.322464 30 C 10.267545 11.364194 11.378697 10.293601 9.075444 31 C 8.911677 10.034859 10.111948 9.078059 7.825080 32 H 7.842177 8.271964 7.995011 7.245981 6.760591 33 H 9.008473 9.964289 10.021277 9.128887 8.081768 34 H 5.033267 5.923285 5.770248 4.663016 3.473494 35 H 6.797719 8.063967 8.383912 7.524649 6.151380 36 H 2.939975 4.261399 5.278705 5.289914 4.290119 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145171 1.084696 41 H 8.177821 8.955699 8.572885 7.310713 6.345537 42 H 11.860120 12.841130 12.662307 11.464755 10.363023 43 H 11.002503 12.152019 12.249442 11.209522 9.957835 44 H 7.009853 8.164838 8.485273 7.726507 6.497983 45 H 5.332692 6.430672 6.739304 6.041332 4.860180 46 H 6.416354 7.395327 7.257586 6.091048 4.863689 47 H 6.811931 7.961165 8.093210 7.110828 5.799066 48 H 7.819024 8.911514 8.890396 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422700 6.202831 6.990166 7.062985 33 H 3.023744 3.494091 3.862137 3.852090 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061356 4.101102 36 H 7.271917 8.291042 9.587808 10.018604 9.198270 37 H 8.272838 9.075237 10.448470 11.099850 10.460982 38 H 9.976811 10.542763 11.928123 12.766024 12.311007 39 H 8.078112 8.101667 9.384546 10.524619 10.513295 40 H 5.842173 6.070931 7.414456 8.425317 8.267190 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903733 4.955808 4.027124 45 H 3.453105 4.465716 5.684368 6.108044 5.412635 46 H 3.330246 3.685957 4.787268 5.492692 5.259211 47 H 4.009712 4.749340 5.680516 6.003726 5.435136 48 H 2.665281 3.207408 3.967528 4.284912 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375218 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969353 4.922939 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828067 8.716042 8.491598 5.176625 5.218848 37 H 9.081405 8.303402 9.184911 5.562253 6.814870 38 H 10.966973 9.020344 10.801484 6.945593 8.936782 39 H 9.376415 7.299088 9.407888 4.962571 8.061067 40 H 7.074994 6.415071 7.504555 2.705042 5.604121 41 H 3.371173 5.063772 4.074919 3.175279 4.530895 42 H 3.392059 7.749083 4.614309 6.934010 6.070669 43 H 2.137670 7.868345 3.948382 6.553170 4.571866 44 H 2.794456 5.162732 2.689587 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152218 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766454 5.620246 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324935 0.000000 38 H 4.727214 2.463013 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756826 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734830 9.995719 7.248849 5.381727 42 H 11.086742 12.184383 13.836702 11.499547 9.446298 43 H 9.712740 11.112629 13.068055 11.481087 9.189797 44 H 5.968993 7.012547 8.966062 8.252773 6.073902 45 H 4.769160 5.426166 7.242969 6.626406 4.572929 46 H 5.815108 6.862369 8.426550 6.310640 3.969457 47 H 5.433237 7.012674 8.901412 7.516279 5.117774 48 H 6.732367 8.112309 9.908607 8.019876 5.635964 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506314 0.000000 45 H 4.540443 7.163628 6.065946 1.773424 0.000000 46 H 3.524185 6.456845 6.094367 4.759446 4.398746 47 H 4.917293 6.927234 6.016207 4.914889 4.843464 48 H 3.562543 5.190036 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593829633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049855405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000029 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1354 712. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1611 1394. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000163 -0.000003108 -0.000002042 2 9 -0.000000428 -0.000001535 -0.000000886 3 9 0.000002190 0.000002870 0.000001361 4 8 0.000000622 0.000000794 0.000000312 5 7 -0.000002019 0.000000760 0.000000771 6 7 -0.000002258 0.000001462 0.000001475 7 7 -0.000002879 0.000002240 0.000002021 8 7 0.000000364 -0.000000901 -0.000000661 9 7 0.000000039 0.000001768 0.000001127 10 6 -0.000002734 0.000002265 0.000002161 11 6 -0.000002365 0.000001255 0.000001459 12 6 -0.000001511 -0.000000507 0.000000064 13 6 0.000000252 -0.000000052 -0.000000157 14 6 0.000000713 -0.000001378 -0.000000920 15 6 0.000002403 -0.000001041 -0.000001180 16 6 0.000000355 -0.000001571 -0.000001245 17 6 -0.000000419 -0.000002663 -0.000001663 18 6 0.000000059 -0.000001530 -0.000000946 19 6 0.000000092 0.000001139 0.000000820 20 6 -0.000000001 -0.000000834 -0.000000417 21 6 -0.000000747 -0.000001209 -0.000000752 22 6 -0.000000713 -0.000000591 -0.000000235 23 6 -0.000000095 0.000000588 0.000000349 24 6 0.000000756 0.000000976 0.000000387 25 6 0.000000698 0.000000291 0.000000085 26 6 0.000000536 0.000000293 0.000000075 27 6 0.000001266 0.000001430 0.000000579 28 6 0.000001537 0.000001723 0.000000935 29 6 0.000001237 0.000001075 0.000000380 30 6 0.000000531 -0.000000038 -0.000000216 31 6 0.000000117 -0.000000438 -0.000000164 32 1 -0.000003039 0.000003081 0.000002654 33 1 -0.000002275 0.000000768 0.000001051 34 1 0.000000559 0.000000432 0.000000273 35 1 0.000000361 -0.000001943 -0.000001358 36 1 -0.000000715 -0.000003338 -0.000001965 37 1 -0.000001378 -0.000002077 -0.000001060 38 1 -0.000001325 -0.000000931 -0.000000308 39 1 0.000001352 0.000001824 0.000000904 40 1 0.000001316 0.000000657 0.000000113 41 1 0.000001483 0.000001993 0.000000929 42 1 0.000001446 0.000001394 0.000000578 43 1 0.000000200 -0.000000633 -0.000000480 44 1 -0.000001852 -0.000000987 -0.000000308 45 1 -0.000001739 -0.000000647 -0.000000010 46 1 0.000002735 -0.000000367 -0.000000869 47 1 0.000002771 -0.000001900 -0.000001858 48 1 0.000002665 -0.000000861 -0.000001159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003338 RMS 0.000001387 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 0.000000032 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= -2.91D-11 DEPred=-1.50D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.69918108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 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2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 -0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 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0.00000 3.14067 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 -0.00000 -0.00000 -0.00417 D96 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 -0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03181 D103 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-5.346051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703364 2 9 0 -2.019127 10.795477 2.824706 3 9 0 2.458114 9.483331 0.049527 4 8 0 1.048859 8.394395 4.501524 5 7 0 1.084605 11.154929 5.098722 6 7 0 2.103594 10.869120 5.935403 7 7 0 2.711642 12.476447 4.463111 8 7 0 -0.528919 7.361613 6.475421 9 7 0 3.815433 4.270357 11.915542 10 6 0 3.051745 11.688497 5.515757 11 6 0 1.465373 12.105477 4.226609 12 6 0 -0.144993 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387787 8.320200 4.370313 15 6 0 -1.375310 7.097881 3.445199 16 6 0 -1.519083 7.872601 5.797875 17 6 0 -2.201534 7.295844 8.059983 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017119 4.742021 11.213143 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089548 6.420102 10.051925 22 6 0 0.857736 5.856864 10.892159 23 6 0 2.035654 5.320760 10.350527 24 6 0 2.253385 5.355755 8.965934 25 6 0 1.296605 5.918267 8.134722 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200300 9.326770 2.029631 28 6 0 1.345776 9.805292 0.735366 29 6 0 0.387846 10.604200 0.126934 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448953 2.144233 32 1 0 4.022038 11.722466 5.992461 33 1 0 0.810985 12.491648 3.458170 34 1 0 0.855569 7.946881 5.349865 35 1 0 -2.243421 8.954069 4.123285 36 1 0 -2.739599 7.103068 8.977560 37 1 0 -0.985837 6.854454 10.483510 38 1 0 0.697929 5.836715 11.965259 39 1 0 3.166176 4.940325 8.551262 40 1 0 1.456530 5.940788 7.062116 41 1 0 1.970601 8.710541 2.476551 42 1 0 0.536255 10.961495 -0.886372 43 1 0 -1.537082 11.549959 0.426747 44 1 0 -0.973301 11.057945 4.870497 45 1 0 -0.280344 10.077082 6.175392 46 1 0 -0.495809 6.482831 3.648752 47 1 0 -2.271326 6.491204 3.599227 48 1 0 -1.345524 7.410958 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890313 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412410 3.864390 5.493190 2.824619 0.000000 6 N 5.910255 5.165142 6.057196 3.048399 1.349096 7 N 7.602413 5.281117 5.338796 4.407888 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346033 9 N 9.345298 12.619928 13.031489 8.923524 10.065972 10 C 7.191935 5.809732 5.924089 3.986394 2.080445 11 C 6.560649 3.977835 5.030824 3.744488 1.345030 12 C 4.052731 3.006707 5.793418 2.422943 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199165 7.173287 2.923546 4.247551 17 C 1.715163 6.299907 9.521807 4.943126 5.870291 18 C 2.541923 6.308948 8.757194 4.029345 5.287236 19 C 8.184715 11.505389 12.141615 7.890482 9.068966 20 C 3.980243 7.582666 9.428238 4.687316 5.980280 21 C 4.700863 8.666019 10.766704 6.000063 6.952082 22 C 6.075454 9.886862 11.544485 6.878648 7.853972 23 C 6.760070 10.151441 11.118276 6.680706 7.907179 24 C 6.290420 9.249844 9.827568 5.533097 7.067658 25 C 4.973107 7.935838 8.912304 4.403716 6.056804 26 C 5.254104 2.376366 3.627589 2.356926 2.961218 27 C 6.423440 3.626838 2.351045 2.646226 3.574195 28 C 7.602110 4.082693 1.345856 4.032708 4.574779 29 C 7.847049 3.620509 2.355493 4.945424 5.050490 30 C 6.924629 2.347068 3.613778 4.796095 4.634355 31 C 5.592079 1.355991 4.072803 3.683832 3.627740 32 H 7.984311 6.884014 6.540493 4.705182 3.122399 33 H 6.735180 3.359733 4.835478 4.234696 2.133798 34 H 4.082472 4.770199 5.746512 0.978423 3.226004 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211836 10.601492 6.004568 6.788778 37 H 4.427233 8.675058 11.297778 6.503504 7.195608 38 H 6.777359 10.748089 12.584940 7.897609 8.693806 39 H 7.115854 9.693483 9.665389 5.728351 7.407718 40 H 4.910987 7.321464 7.920176 3.569736 5.583951 41 H 6.562220 4.515097 2.593321 2.247237 3.692669 42 H 8.885880 4.508840 2.598926 5.990174 6.013273 43 H 7.365881 2.559652 4.513849 5.766150 5.371838 44 H 4.112568 2.312553 6.123379 3.364487 2.072793 45 H 3.470335 3.842728 6.736313 2.720303 2.045498 46 H 4.222266 4.647415 5.539230 2.601402 5.140877 47 H 3.518842 4.380668 6.627276 3.931908 5.938105 48 H 4.645735 3.477143 4.927388 3.335226 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380607 0.000000 9 N 9.068414 11.139883 7.617360 0.000000 10 C 1.321541 1.358160 5.697722 9.826966 0.000000 11 C 2.203607 1.321642 5.615923 11.226379 2.086229 12 C 2.429332 3.594723 3.342534 9.958029 3.465685 13 C 3.269802 4.340614 2.936964 9.934407 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157242 10.328863 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960967 17 C 5.984669 7.994712 2.304952 7.760335 7.305164 18 C 5.194358 7.310561 1.376132 6.856445 6.497377 19 C 8.138207 10.270229 6.471681 1.163244 8.984149 20 C 5.559811 7.790015 2.454844 5.389723 6.779432 21 C 6.445882 8.704070 3.724362 4.831495 7.628927 22 C 7.158512 9.412147 4.867716 3.508887 8.229661 23 C 7.090997 9.290989 5.075290 2.592341 8.059498 24 C 6.293151 8.437397 4.238789 3.509740 7.255668 25 C 5.477151 7.648058 2.858158 4.832670 6.575337 26 C 3.964581 4.233876 4.395560 11.256472 4.548122 27 C 4.295327 4.257516 5.159176 11.407781 4.599857 28 C 5.361567 4.785054 6.514160 12.717352 5.413772 29 C 6.062366 5.263817 7.187358 13.814384 6.108312 30 C 5.833136 5.240328 6.663798 13.698329 6.068678 31 C 4.854139 4.745709 5.331746 12.485015 5.339368 32 H 2.100448 2.150474 6.321510 9.521528 1.081604 33 H 3.231117 2.150031 6.100524 12.171420 3.146382 34 H 3.231084 4.974767 1.877824 8.086145 4.341705 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847948 8.886477 3.348828 7.721686 8.157812 37 H 6.807893 9.029029 4.065804 5.637417 8.021759 38 H 7.978732 10.218772 5.828275 3.489238 9.021080 39 H 6.566766 8.585611 4.881135 3.491242 7.400353 40 H 5.096727 7.144576 2.510968 5.648939 6.162150 41 H 4.079314 4.321760 4.904913 10.593073 4.390202 42 H 7.000121 5.970289 8.263761 14.812607 6.916898 43 H 6.638024 5.933150 7.425974 14.616239 6.853799 44 H 3.261436 3.969499 4.054149 10.892015 4.124919 45 H 2.523505 4.200100 2.743278 9.134701 3.759600 46 H 5.587951 6.846485 2.960306 9.582362 6.570374 47 H 6.615421 7.835777 3.473627 10.542385 7.682450 48 H 6.030451 6.810520 4.158381 11.272826 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160553 4.732101 4.781802 3.914735 4.692341 18 C 6.613922 4.330552 4.227248 3.662228 4.346127 19 C 10.268401 8.882167 8.852262 8.889932 9.229543 20 C 7.312349 5.297713 5.226335 4.916486 5.464770 21 C 8.287073 6.321766 6.462864 6.129969 6.764717 22 C 9.156634 7.397730 7.523693 7.324266 7.872981 23 C 9.157509 7.596263 7.556288 7.515288 7.904201 24 C 8.284981 6.770657 6.533836 6.570068 6.832345 25 C 7.320068 5.580447 5.285003 5.210184 5.524694 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688570 28 C 4.182574 4.690995 3.804189 4.784423 4.698678 29 C 4.496914 5.048154 4.346782 5.135737 5.139443 30 C 4.208229 4.366492 3.844374 4.425791 4.667765 31 C 3.559314 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522507 4.802872 5.820031 34 H 4.350573 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079444 5.685581 5.840667 4.953335 5.698099 37 H 8.528217 6.466924 6.754107 6.299298 7.053281 38 H 9.988646 8.252622 8.483749 8.258397 8.858910 39 H 8.540185 7.240219 6.881397 7.045741 7.166032 40 H 6.785541 5.114572 4.578955 4.582308 4.737116 41 H 3.852732 3.801177 2.722401 3.875239 3.838498 42 H 5.321140 6.093246 5.431090 6.189597 6.110982 43 H 4.874658 5.049287 4.694473 5.099544 5.381284 44 H 2.731126 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982833 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204963 6.706512 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516498 7.877231 11.756441 8.695975 29 C 6.577050 8.976824 8.524916 12.813362 9.496713 30 C 5.864424 8.200837 7.933888 12.644179 9.045525 31 C 4.513502 6.829044 6.574370 11.408200 7.713343 32 H 6.750062 7.912172 7.014554 8.774508 7.084401 33 H 5.677943 7.566262 7.154219 11.183172 8.003301 34 H 2.417685 4.136963 3.113551 7.022924 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942009 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048370 9.604957 13.828767 10.569447 43 H 6.509402 8.763862 8.638426 13.543822 9.826003 44 H 3.362191 5.082792 4.954847 9.800179 6.064189 45 H 2.556703 3.870134 3.483910 8.044568 4.413733 46 H 2.756316 4.798901 4.170232 8.520041 5.051936 47 H 2.703364 4.533283 4.421759 9.433928 5.597708 48 H 3.435156 5.727178 5.397663 10.191035 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969129 9.001200 8.951523 7.851816 6.651568 27 C 8.629579 9.523760 9.272715 8.061653 6.992804 28 C 10.015884 10.908194 10.631946 9.400232 8.358340 29 C 10.781467 11.774891 11.625484 10.447695 9.322472 30 C 10.267535 11.364184 11.378696 10.293608 9.075452 31 C 8.911667 10.034849 10.111946 9.078065 7.825087 32 H 7.842158 8.271948 7.995017 7.246011 6.760621 33 H 9.008453 9.964272 10.021279 9.128907 8.081788 34 H 5.033257 5.923276 5.770246 4.663022 3.473502 35 H 6.797715 8.063963 8.383911 7.524651 6.151382 36 H 2.939979 4.261400 5.278703 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955691 8.572885 7.310721 6.345547 42 H 11.860111 12.841121 12.662306 11.464763 10.363031 43 H 11.002493 12.152009 12.249440 11.209528 9.957842 44 H 7.009836 8.164824 8.485271 7.726518 6.497994 45 H 5.332674 6.430657 6.739302 6.041343 4.860194 46 H 6.416355 7.395327 7.257583 6.091042 4.863682 47 H 6.811940 7.961172 8.093211 7.110822 5.799060 48 H 7.819024 8.911514 8.890393 7.765933 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422692 6.202820 6.990156 7.062978 33 H 3.023751 3.494101 3.862145 3.852096 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272820 9.075220 10.448453 11.099832 10.460964 38 H 9.976798 10.542750 11.928110 12.766010 12.310993 39 H 8.078125 8.101682 9.384561 10.524633 10.513307 40 H 5.842190 6.070950 7.414474 8.425334 8.267205 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027121 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685964 4.787275 5.492698 5.259215 47 H 4.009713 4.749343 5.680520 6.003729 5.435137 48 H 2.665282 3.207410 3.967531 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969356 4.922946 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828065 8.716041 8.491590 5.176623 5.218849 37 H 9.081387 8.303365 9.184875 5.562238 6.814863 38 H 10.966959 9.020314 10.801457 6.945581 8.936778 39 H 9.376427 7.299137 9.407921 4.962583 8.061071 40 H 7.075009 6.415122 7.504593 2.705063 5.604126 41 H 3.371173 5.063764 4.074929 3.175280 4.530897 42 H 3.392059 7.749071 4.614314 6.934011 6.070669 43 H 2.137671 7.868338 3.948382 6.553170 4.571866 44 H 2.794453 5.162732 2.689582 3.640505 2.568623 45 H 4.095213 4.609906 3.795316 2.551382 3.053846 46 H 4.260979 7.304634 6.152228 2.619818 3.063715 47 H 4.434543 8.526435 6.747286 3.867971 2.518158 48 H 3.081186 7.766450 5.620253 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324946 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303758 4.963536 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734814 9.995707 7.248865 5.381748 42 H 11.086741 12.184366 13.836688 11.499561 9.446315 43 H 9.712739 11.112611 13.068041 11.481100 9.189811 44 H 5.968988 7.012518 8.966042 8.252792 6.073925 45 H 4.769155 5.426134 7.242947 6.626427 4.572957 46 H 5.815108 6.862372 8.426552 6.310631 3.969445 47 H 5.433242 7.012687 8.901422 7.516269 5.117760 48 H 6.732370 8.112310 9.908608 8.019870 5.635957 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461821 5.952277 4.506311 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524192 6.456852 6.094370 4.759446 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190041 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595333636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051359333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2792 2673. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000239 -0.000003099 -0.000001940 2 9 -0.000000500 -0.000001503 -0.000000891 3 9 0.000002191 0.000002857 0.000001381 4 8 0.000000652 0.000000809 0.000000379 5 7 -0.000002079 0.000000712 0.000000971 6 7 -0.000002260 0.000001389 0.000001432 7 7 -0.000002864 0.000002229 0.000002096 8 7 0.000000468 -0.000000958 -0.000000734 9 7 0.000000076 0.000001723 0.000001163 10 6 -0.000002766 0.000002339 0.000002133 11 6 -0.000002358 0.000001188 0.000001241 12 6 -0.000001412 -0.000000281 0.000000121 13 6 0.000000127 -0.000000143 -0.000000077 14 6 0.000000807 -0.000001231 -0.000001020 15 6 0.000002328 -0.000001105 -0.000001254 16 6 0.000000352 -0.000001681 -0.000001133 17 6 -0.000000403 -0.000002683 -0.000001641 18 6 -0.000000049 -0.000001467 -0.000000972 19 6 -0.000000170 0.000001334 0.000000600 20 6 -0.000000024 -0.000000788 -0.000000578 21 6 -0.000000748 -0.000001281 -0.000000542 22 6 -0.000000667 -0.000000648 -0.000000248 23 6 0.000000119 0.000000464 0.000000383 24 6 0.000000757 0.000000977 0.000000617 25 6 0.000000806 0.000000307 0.000000032 26 6 0.000000571 0.000000275 0.000000052 27 6 0.000001205 0.000001388 0.000000662 28 6 0.000001562 0.000001784 0.000000748 29 6 0.000001173 0.000001062 0.000000452 30 6 0.000000501 -0.000000056 -0.000000127 31 6 0.000000227 -0.000000410 -0.000000378 32 1 -0.000003049 0.000003057 0.000002682 33 1 -0.000002288 0.000000793 0.000001013 34 1 0.000000543 0.000000495 0.000000139 35 1 0.000000392 -0.000001966 -0.000001360 36 1 -0.000000766 -0.000003303 -0.000001997 37 1 -0.000001394 -0.000002110 -0.000001059 38 1 -0.000001349 -0.000000944 -0.000000341 39 1 0.000001330 0.000001874 0.000000892 40 1 0.000001327 0.000000674 0.000000127 41 1 0.000001518 0.000001967 0.000000963 42 1 0.000001459 0.000001385 0.000000580 43 1 0.000000224 -0.000000647 -0.000000460 44 1 -0.000001836 -0.000001021 -0.000000216 45 1 -0.000001731 -0.000000670 -0.000000055 46 1 0.000002777 -0.000000363 -0.000000848 47 1 0.000002792 -0.000001869 -0.000001839 48 1 0.000002667 -0.000000852 -0.000001149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000037 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= 3.77D-11 DEPred=-5.35D-12 R=-7.06D+00 Trust test=-7.06D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.72162537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 -0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 -0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 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-0.01047 D11 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09610 D14 -1.55950 -0.00000 0.00000 -0.00001 -0.00001 -1.55950 D15 2.58407 0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53484 -0.00000 0.00000 -0.00001 -0.00001 0.53484 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66616 D19 -2.71537 -0.00000 0.00000 -0.00001 -0.00001 -2.71538 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 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0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-9.192626D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981727 6.703366 2 9 0 -2.019124 10.795485 2.824708 3 9 0 2.458103 9.483314 0.049520 4 8 0 1.048858 8.394397 4.501524 5 7 0 1.084612 11.154930 5.098720 6 7 0 2.103598 10.869122 5.935405 7 7 0 2.711655 12.476436 4.463103 8 7 0 -0.528919 7.361619 6.475424 9 7 0 3.815434 4.270360 11.915544 10 6 0 3.051753 11.688493 5.515756 11 6 0 1.465386 12.105469 4.226600 12 6 0 -0.144989 10.402899 5.142850 13 6 0 -0.085087 9.167216 4.201970 14 6 0 -1.387788 8.320206 4.370316 15 6 0 -1.375315 7.097888 3.445202 16 6 0 -1.519083 7.872606 5.797879 17 6 0 -2.201536 7.295842 8.059984 18 6 0 -0.887851 7.036261 7.763466 19 6 0 3.017120 4.742023 11.213144 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089565 6.420068 10.051924 22 6 0 0.857719 5.856831 10.892157 23 6 0 2.035655 5.320762 10.350529 24 6 0 2.253402 5.355791 8.965939 25 6 0 1.296621 5.918301 8.134727 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200295 9.326764 2.029628 28 6 0 1.345769 9.805282 0.735361 29 6 0 0.387841 10.604192 0.126929 30 6 0 -0.755479 10.928776 0.851344 31 6 0 -0.898597 10.448956 2.144232 32 1 0 4.022045 11.722460 5.992462 33 1 0 0.811002 12.491637 3.458157 34 1 0 0.855568 7.946885 5.349865 35 1 0 -2.243422 8.954077 4.123290 36 1 0 -2.739603 7.103064 8.977559 37 1 0 -0.985869 6.854391 10.483508 38 1 0 0.697898 5.836655 11.965255 39 1 0 3.166206 4.940388 8.551270 40 1 0 1.456559 5.940848 7.062125 41 1 0 1.970595 8.710533 2.476547 42 1 0 0.536248 10.961484 -0.886378 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973296 11.057952 4.870498 45 1 0 -0.280338 10.077087 6.175392 46 1 0 -0.495814 6.482837 3.648752 47 1 0 -2.271331 6.491211 3.599234 48 1 0 -1.345533 7.410965 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412418 3.864390 5.493195 2.824617 0.000000 6 N 5.910260 5.165142 6.057209 3.048401 1.349096 7 N 7.602421 5.281118 5.338800 4.407881 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619930 13.031491 8.923526 10.065972 10 C 7.191941 5.809733 5.924101 3.986392 2.080445 11 C 6.560658 3.977835 5.030823 3.744480 1.345030 12 C 4.052738 3.006707 5.793421 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900253 2.441304 3.831318 15 C 3.744720 3.804173 5.649426 2.945058 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247552 17 C 1.715163 6.299912 9.521806 4.943129 5.870299 18 C 2.541923 6.308952 8.757193 4.029348 5.287241 19 C 8.184716 11.505391 12.141617 7.890484 9.068966 20 C 3.980243 7.582670 9.428238 4.687318 5.980283 21 C 4.700862 8.666033 10.766716 6.000077 6.952111 22 C 6.075454 9.886874 11.544496 6.878661 7.853996 23 C 6.760071 10.151444 11.118278 6.680708 7.907180 24 C 6.290422 9.249837 9.827557 5.533088 7.067635 25 C 4.973109 7.935830 8.912291 4.403704 6.056779 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574199 28 C 7.602110 4.082693 1.345856 4.032708 4.574784 29 C 7.847050 3.620509 2.355493 4.945423 5.050495 30 C 6.924631 2.347068 3.613778 4.796094 4.634359 31 C 5.592082 1.355991 4.072803 3.683832 3.627742 32 H 7.984316 6.884016 6.540508 4.705182 3.122399 33 H 6.735190 3.359732 4.835469 4.234686 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211841 10.601492 6.004571 6.788787 37 H 4.427232 8.675083 11.297800 6.503527 7.195656 38 H 6.777358 10.748108 12.584959 7.897626 8.693843 39 H 7.115857 9.693468 9.665368 5.728332 7.407676 40 H 4.910991 7.321447 7.920150 3.569706 5.583901 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013278 43 H 7.365884 2.559652 4.513849 5.766150 5.371841 44 H 4.112576 2.312554 6.123383 3.364487 2.072794 45 H 3.470344 3.842728 6.736315 2.720302 2.045497 46 H 4.222263 4.647414 5.539220 2.601402 5.140876 47 H 3.518834 4.380671 6.627269 3.931908 5.938105 48 H 4.645730 3.477143 4.927382 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380605 0.000000 9 N 9.068412 11.139878 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203607 1.321642 5.615922 11.226376 2.086229 12 C 2.429331 3.594723 3.342535 9.958030 3.465684 13 C 3.269805 4.340611 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703170 6.831415 3.157243 10.328866 6.705205 16 C 4.703386 6.393436 1.304071 8.880263 5.960967 17 C 5.984676 7.994721 2.304951 7.760336 7.305171 18 C 5.194362 7.310564 1.376132 6.856446 6.497379 19 C 8.138206 10.270225 6.471682 1.163244 8.984146 20 C 5.559814 7.790016 2.454844 5.389724 6.779434 21 C 6.445911 8.704100 3.724366 4.831495 7.628958 22 C 7.158538 9.412173 4.867719 3.508887 8.229687 23 C 7.090997 9.290987 5.075291 2.592341 8.059496 24 C 6.293123 8.437364 4.238788 3.509740 7.255635 25 C 5.477121 7.648025 2.858155 4.832670 6.575303 26 C 3.964586 4.233874 4.395561 11.256474 4.548126 27 C 4.295337 4.257516 5.159175 11.407783 4.599864 28 C 5.361577 4.785057 6.514159 12.717354 5.413782 29 C 6.062376 5.263821 7.187358 13.814386 6.108321 30 C 5.833143 5.240332 6.663799 13.698331 6.068684 31 C 4.854143 4.745710 5.331748 12.485018 5.339372 32 H 2.100447 2.150474 6.321508 9.521522 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231084 4.974761 1.877825 8.086147 4.341702 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847955 8.886488 3.348829 7.721689 8.157821 37 H 6.807944 9.029084 4.065811 5.637415 8.021813 38 H 7.978772 10.218816 5.828279 3.489238 9.021124 39 H 6.566717 8.585554 4.881132 3.491243 7.400294 40 H 5.096669 7.144515 2.510962 5.648938 6.162087 41 H 4.079325 4.321759 4.904912 10.593075 4.390209 42 H 7.000131 5.970295 8.263760 14.812609 6.916909 43 H 6.638029 5.933154 7.425975 14.616241 6.853804 44 H 3.261435 3.969501 4.054150 10.892016 4.124919 45 H 2.523503 4.200100 2.743279 9.134701 3.759598 46 H 5.587953 6.846478 2.960309 9.582367 6.570372 47 H 6.615422 7.835773 3.473626 10.542386 7.682449 48 H 6.030455 6.810517 4.158383 11.272830 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501838 2.481117 17 C 7.160563 4.732109 4.781806 3.914735 4.692338 18 C 6.613926 4.330557 4.227251 3.662228 4.346127 19 C 10.268399 8.882169 8.852264 8.889933 9.229545 20 C 7.312352 5.297717 5.226338 4.916487 5.464770 21 C 8.287102 6.321790 6.462879 6.129974 6.764715 22 C 9.156658 7.397749 7.523705 7.324270 7.872979 23 C 9.157508 7.596265 7.556291 7.515289 7.904203 24 C 8.284953 6.770642 6.533827 6.570067 6.832351 25 C 7.320040 5.580429 5.284992 5.210181 5.524700 26 C 3.187385 2.502703 1.520221 2.534738 3.001853 27 C 3.552205 3.558090 2.529177 3.631826 3.688565 28 C 4.182573 4.690998 3.804189 4.784421 4.698672 29 C 4.496914 5.048156 4.346782 5.135736 5.139438 30 C 4.208230 4.366493 3.844374 4.425790 4.667762 31 C 3.559313 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550278 33 H 1.080671 2.848672 3.522501 4.802869 5.820024 34 H 4.350566 2.660070 1.921380 2.476193 3.053748 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079455 5.685590 5.840670 4.953335 5.698095 37 H 8.528268 6.466963 6.754131 6.299307 7.053276 38 H 9.988686 8.252652 8.483767 8.258403 8.858906 39 H 8.540137 7.240191 6.881380 7.045737 7.166041 40 H 6.785486 5.114535 4.578930 4.582302 4.737128 41 H 3.852727 3.801179 2.722402 3.875236 3.838493 42 H 5.321141 6.093249 5.431090 6.189595 6.110976 43 H 4.874659 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982826 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769079 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204965 6.706514 27 C 4.869221 7.215421 6.517949 10.423900 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695977 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933891 12.644181 9.045527 31 C 4.513503 6.829047 6.574373 11.408202 7.713345 32 H 6.750062 7.912177 7.014556 8.774503 7.084401 33 H 5.677943 7.566272 7.154224 11.183170 8.003304 34 H 2.417685 4.136966 3.113553 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611521 2.942011 37 H 4.824541 2.747034 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175030 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026585 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048371 9.604958 13.828769 10.569448 43 H 6.509403 8.763865 8.638428 13.543824 9.826005 44 H 3.362193 5.082800 4.954852 9.800180 6.064193 45 H 2.556705 3.870143 3.483916 8.044568 4.413737 46 H 2.756317 4.798898 4.170232 8.520045 5.051938 47 H 2.703362 4.533276 4.421755 9.433928 5.597705 48 H 3.435156 5.727175 5.397663 10.191039 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969143 9.001212 8.951525 7.851807 6.651557 27 C 8.629592 9.523772 9.272717 8.061643 6.992792 28 C 10.015897 10.908206 10.631948 9.400222 8.358328 29 C 10.781481 11.774904 11.625485 10.447685 9.322461 30 C 10.267549 11.364197 11.378698 10.293599 9.075442 31 C 8.911681 10.034862 10.111949 9.078056 7.825078 32 H 7.842189 8.271975 7.995013 7.245974 6.760584 33 H 9.008481 9.964296 10.021278 9.128882 8.081762 34 H 5.033270 5.923287 5.770248 4.663014 3.473491 35 H 6.797720 8.063967 8.383912 7.524649 6.151379 36 H 2.939974 4.261398 5.278706 5.289915 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177825 8.955702 8.572886 7.310710 6.345534 42 H 11.860124 12.841134 12.662308 11.464753 10.363020 43 H 11.002507 12.152022 12.249442 11.209519 9.957833 44 H 7.009858 8.164842 8.485273 7.726503 6.497978 45 H 5.332699 6.430677 6.739304 6.041327 4.860174 46 H 6.416353 7.395326 7.257587 6.091051 4.863692 47 H 6.811929 7.961163 8.093211 7.110831 5.799069 48 H 7.819024 8.911514 8.890397 7.765939 6.489645 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515599 5.422701 6.202832 6.990167 7.062985 33 H 3.023743 3.494090 3.862136 3.852090 3.419338 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291043 9.587809 10.018605 9.198271 37 H 8.272844 9.075243 10.448476 11.099856 10.460988 38 H 9.976816 10.542768 11.928129 12.766029 12.311012 39 H 8.078107 8.101661 9.384541 10.524614 10.513290 40 H 5.842167 6.070925 7.414449 8.425311 8.267184 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903734 4.955809 4.027125 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685956 4.787266 5.492690 5.259210 47 H 4.009711 4.749339 5.680515 6.003724 5.435135 48 H 2.665280 3.207406 3.967526 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375218 0.000000 33 H 2.970130 4.162347 0.000000 34 H 4.428717 4.969353 4.922938 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828068 8.716049 8.491602 5.176626 5.218848 37 H 9.081411 8.303420 9.184925 5.562259 6.814873 38 H 10.966978 9.020361 10.801495 6.945597 8.936784 39 H 9.376410 7.299072 9.407877 4.962566 8.061066 40 H 7.074988 6.415055 7.504543 2.705033 5.604119 41 H 3.371173 5.063774 4.074918 3.175279 4.530895 42 H 3.392059 7.749084 4.614308 6.934010 6.070668 43 H 2.137670 7.868345 3.948381 6.553170 4.571866 44 H 2.794456 5.162732 2.689587 3.640505 2.568624 45 H 4.095214 4.609904 3.795319 2.551380 3.053845 46 H 4.260975 7.304634 6.152217 2.619819 3.063714 47 H 4.434543 8.526435 6.747280 3.867970 2.518159 48 H 3.081184 7.766454 5.620245 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324931 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756828 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734836 9.995725 7.248844 5.381720 42 H 11.086742 12.184389 13.836707 11.499542 9.446292 43 H 9.712742 11.112635 13.068060 11.481083 9.189792 44 H 5.968997 7.012557 8.966069 8.252766 6.073893 45 H 4.769165 5.426177 7.242977 6.626397 4.572918 46 H 5.815106 6.862368 8.426549 6.310643 3.969461 47 H 5.433233 7.012670 8.901409 7.516284 5.117780 48 H 6.732366 8.112308 9.908607 8.019878 5.635967 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952281 4.506314 0.000000 45 H 4.540443 7.163628 6.065946 1.773424 0.000000 46 H 3.524183 6.456844 6.094366 4.759446 4.398747 47 H 4.917291 6.927233 6.016207 4.914889 4.843465 48 H 3.562542 5.190035 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593138485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049164290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000023 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2079. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2023 1020. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2079. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000203 -0.000003118 -0.000001992 2 9 -0.000000450 -0.000001531 -0.000000877 3 9 0.000002201 0.000002866 0.000001359 4 8 0.000000613 0.000000783 0.000000326 5 7 -0.000002040 0.000000626 0.000000881 6 7 -0.000002303 0.000001501 0.000001405 7 7 -0.000002758 0.000002235 0.000002095 8 7 0.000000416 -0.000000914 -0.000000679 9 7 -0.000000013 0.000001797 0.000001080 10 6 -0.000002747 0.000002301 0.000002115 11 6 -0.000002396 0.000001263 0.000001449 12 6 -0.000001480 -0.000000460 0.000000078 13 6 0.000000253 -0.000000064 -0.000000140 14 6 0.000000738 -0.000001347 -0.000000968 15 6 0.000002398 -0.000001044 -0.000001189 16 6 0.000000400 -0.000001620 -0.000001164 17 6 -0.000000478 -0.000002653 -0.000001651 18 6 0.000000018 -0.000001483 -0.000001055 19 6 0.000000199 0.000001081 0.000000918 20 6 0.000000012 -0.000000840 -0.000000418 21 6 -0.000000800 -0.000001196 -0.000000702 22 6 -0.000000742 -0.000000581 -0.000000219 23 6 -0.000000077 0.000000579 0.000000330 24 6 0.000000759 0.000000977 0.000000372 25 6 0.000000729 0.000000292 0.000000019 26 6 0.000000471 0.000000315 0.000000091 27 6 0.000001256 0.000001419 0.000000607 28 6 0.000001551 0.000001746 0.000000871 29 6 0.000001178 0.000001092 0.000000413 30 6 0.000000540 -0.000000058 -0.000000182 31 6 0.000000190 -0.000000441 -0.000000251 32 1 -0.000003047 0.000003076 0.000002655 33 1 -0.000002316 0.000000789 0.000001003 34 1 0.000000559 0.000000446 0.000000253 35 1 0.000000357 -0.000001943 -0.000001360 36 1 -0.000000711 -0.000003330 -0.000001979 37 1 -0.000001368 -0.000002076 -0.000001068 38 1 -0.000001325 -0.000000926 -0.000000287 39 1 0.000001358 0.000001817 0.000000898 40 1 0.000001305 0.000000654 0.000000130 41 1 0.000001502 0.000001979 0.000000941 42 1 0.000001452 0.000001390 0.000000580 43 1 0.000000214 -0.000000642 -0.000000474 44 1 -0.000001851 -0.000000988 -0.000000302 45 1 -0.000001739 -0.000000641 -0.000000034 46 1 0.000002739 -0.000000366 -0.000000865 47 1 0.000002767 -0.000001901 -0.000001856 48 1 0.000002665 -0.000000860 -0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000031 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= -4.55D-13 DEPred=-9.19D-12 R= 4.95D-02 Trust test= 4.95D-02 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.84450415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 -0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 -0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 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=-6.452250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981723 6.703363 2 9 0 -2.019127 10.795479 2.824706 3 9 0 2.458111 9.483328 0.049526 4 8 0 1.048858 8.394394 4.501523 5 7 0 1.084607 11.154928 5.098722 6 7 0 2.103595 10.869117 5.935404 7 7 0 2.711646 12.476443 4.463112 8 7 0 -0.528919 7.361615 6.475421 9 7 0 3.815435 4.270362 11.915543 10 6 0 3.051747 11.688493 5.515759 11 6 0 1.465377 12.105474 4.226609 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387788 8.320201 4.370313 15 6 0 -1.375312 7.097883 3.445199 16 6 0 -1.519083 7.872601 5.797875 17 6 0 -2.201535 7.295841 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742024 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089551 6.420097 10.051925 22 6 0 0.857733 5.856860 10.892159 23 6 0 2.035655 5.320763 10.350528 24 6 0 2.253389 5.355763 8.965935 25 6 0 1.296608 5.918274 8.134723 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200299 9.326769 2.029630 28 6 0 1.345775 9.805291 0.735365 29 6 0 0.387845 10.604199 0.126933 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022040 11.722460 5.992464 33 1 0 0.810991 12.491646 3.458169 34 1 0 0.855568 7.946881 5.349864 35 1 0 -2.243422 8.954071 4.123286 36 1 0 -2.739601 7.103064 8.977559 37 1 0 -0.985843 6.854443 10.483509 38 1 0 0.697924 5.836707 11.965258 39 1 0 3.166182 4.940338 8.551263 40 1 0 1.456535 5.940800 7.062118 41 1 0 1.970600 8.710540 2.476550 42 1 0 0.536253 10.961494 -0.886373 43 1 0 -1.537082 11.549960 0.426747 44 1 0 -0.973300 11.057946 4.870496 45 1 0 -0.280344 10.077082 6.175392 46 1 0 -0.495812 6.482832 3.648751 47 1 0 -2.271329 6.491206 3.599228 48 1 0 -1.345527 7.410960 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890315 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412413 3.864390 5.493191 2.824618 0.000000 6 N 5.910256 5.165142 6.057199 3.048399 1.349096 7 N 7.602416 5.281119 5.338797 4.407886 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031489 8.923524 10.065968 10 C 7.191937 5.809733 5.924092 3.986393 2.080445 11 C 6.560653 3.977837 5.030824 3.744486 1.345030 12 C 4.052734 3.006707 5.793419 2.422942 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900255 2.441304 3.831318 15 C 3.744723 3.804172 5.649432 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299908 9.521807 4.943127 5.870293 18 C 2.541923 6.308949 8.757194 4.029345 5.287236 19 C 8.184715 11.505389 12.141615 7.890482 9.068963 20 C 3.980243 7.582667 9.428238 4.687316 5.980278 21 C 4.700862 8.666021 10.766706 6.000065 6.952085 22 C 6.075454 9.886863 11.544487 6.878650 7.853973 23 C 6.760070 10.151441 11.118276 6.680706 7.907176 24 C 6.290420 9.249842 9.827566 5.533095 7.067651 25 C 4.973107 7.935836 8.912301 4.403713 6.056797 26 C 5.254105 2.376366 3.627590 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574196 28 C 7.602111 4.082693 1.345856 4.032708 4.574780 29 C 7.847050 3.620509 2.355493 4.945424 5.050492 30 C 6.924630 2.347068 3.613778 4.796094 4.634357 31 C 5.592080 1.355991 4.072803 3.683832 3.627741 32 H 7.984312 6.884015 6.540497 4.705182 3.122399 33 H 6.735184 3.359735 4.835476 4.234694 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226003 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211838 10.601492 6.004569 6.788780 37 H 4.427232 8.675062 11.297782 6.503508 7.195614 38 H 6.777359 10.748092 12.584943 7.897611 8.693809 39 H 7.115854 9.693480 9.665385 5.728347 7.407707 40 H 4.910987 7.321461 7.920171 3.569730 5.583940 41 H 6.562220 4.515097 2.593322 2.247237 3.692669 42 H 8.885880 4.508840 2.598926 5.990174 6.013275 43 H 7.365883 2.559652 4.513849 5.766150 5.371839 44 H 4.112572 2.312552 6.123378 3.364487 2.072794 45 H 3.470338 3.842727 6.736313 2.720304 2.045497 46 H 4.222264 4.647414 5.539229 2.601402 5.140877 47 H 3.518839 4.380668 6.627276 3.931908 5.938105 48 H 4.645733 3.477142 4.927388 3.335227 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380605 0.000000 9 N 9.068408 11.139876 7.617360 0.000000 10 C 1.321541 1.358160 5.697719 9.826959 0.000000 11 C 2.203607 1.321642 5.615922 11.226373 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269803 4.340613 2.936963 9.934407 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157243 10.328865 6.705205 16 C 4.703384 6.393436 1.304071 8.880263 5.960966 17 C 5.984670 7.994714 2.304952 7.760335 7.305165 18 C 5.194357 7.310560 1.376132 6.856445 6.497375 19 C 8.138202 10.270222 6.471681 1.163244 8.984142 20 C 5.559808 7.790013 2.454844 5.389723 6.779429 21 C 6.445884 8.704072 3.724363 4.831495 7.628929 22 C 7.158513 9.412147 4.867716 3.508887 8.229660 23 C 7.090992 9.290984 5.075290 2.592341 8.059492 24 C 6.293141 8.437386 4.238789 3.509740 7.255657 25 C 5.477142 7.648048 2.858157 4.832670 6.575326 26 C 3.964582 4.233876 4.395560 11.256471 4.548123 27 C 4.295329 4.257517 5.159175 11.407781 4.599859 28 C 5.361569 4.785055 6.514159 12.717351 5.413775 29 C 6.062369 5.263819 7.187358 13.814383 6.108315 30 C 5.833138 5.240331 6.663798 13.698328 6.068680 31 C 4.854140 4.745711 5.331746 12.485015 5.339370 32 H 2.100447 2.150474 6.321507 9.521519 1.081604 33 H 3.231117 2.150031 6.100523 12.171415 3.146382 34 H 3.231082 4.974765 1.877823 8.086145 4.341703 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847949 8.886480 3.348828 7.721686 8.157814 37 H 6.807900 9.029036 4.065805 5.637416 8.021765 38 H 7.978735 10.218776 5.828276 3.489238 9.021083 39 H 6.566752 8.585596 4.881135 3.491242 7.400336 40 H 5.096713 7.144562 2.510967 5.648938 6.162135 41 H 4.079316 4.321760 4.904912 10.593072 4.390203 42 H 7.000124 5.970292 8.263760 14.812607 6.916902 43 H 6.638025 5.933153 7.425974 14.616238 6.853801 44 H 3.261436 3.969499 4.054149 10.892014 4.124919 45 H 2.523505 4.200100 2.743277 9.134700 3.759600 46 H 5.587951 6.846484 2.960307 9.582365 6.570373 47 H 6.615420 7.835777 3.473628 10.542387 7.682449 48 H 6.030451 6.810520 4.158382 11.272828 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322338 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160556 4.732104 4.781803 3.914735 4.692340 18 C 6.613921 4.330552 4.227248 3.662228 4.346127 19 C 10.268396 8.882166 8.852262 8.889932 9.229544 20 C 7.312348 5.297713 5.226335 4.916486 5.464770 21 C 8.287076 6.321769 6.462867 6.129970 6.764717 22 C 9.156635 7.397732 7.523694 7.324267 7.872981 23 C 9.157505 7.596262 7.556288 7.515288 7.904202 24 C 8.284972 6.770653 6.533833 6.570068 6.832347 25 C 7.320060 5.580442 5.285001 5.210184 5.524696 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552208 3.558088 2.529177 3.631828 3.688569 28 C 4.182575 4.690995 3.804189 4.784423 4.698677 29 C 4.496915 5.048154 4.346782 5.135737 5.139442 30 C 4.208231 4.366492 3.844374 4.425791 4.667765 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593404 7.550277 33 H 1.080671 2.848672 3.522506 4.802873 5.820031 34 H 4.350571 2.660071 1.921381 2.476194 3.053748 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079447 5.685584 5.840668 4.953335 5.698097 37 H 8.528224 6.466930 6.754110 6.299299 7.053280 38 H 9.988650 8.252626 8.483751 8.258398 8.858910 39 H 8.540172 7.240213 6.881394 7.045741 7.166035 40 H 6.785529 5.114564 4.578950 4.582307 4.737119 41 H 3.852731 3.801177 2.722401 3.875238 3.838498 42 H 5.321141 6.093246 5.431090 6.189597 6.110981 43 H 4.874660 5.049287 4.694473 5.099544 5.381284 44 H 2.731126 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751613 4.186710 46 H 5.982832 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032365 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760357 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716516 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577050 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200838 7.933889 12.644179 9.045525 31 C 4.513502 6.829045 6.574371 11.408200 7.713343 32 H 6.750061 7.912172 7.014552 8.774499 7.084397 33 H 5.677943 7.566265 7.154219 11.183168 8.003300 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824537 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763863 8.638426 13.543821 9.826003 44 H 3.362192 5.082796 4.954849 9.800178 6.064190 45 H 2.556703 3.870136 3.483911 8.044567 4.413733 46 H 2.756316 4.798899 4.170232 8.520043 5.051937 47 H 2.703364 4.533281 4.421759 9.433930 5.597708 48 H 3.435156 5.727177 5.397663 10.191037 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969131 9.001202 8.951522 7.851814 6.651566 27 C 8.629581 9.523762 9.272715 8.061650 6.992802 28 C 10.015886 10.908196 10.631946 9.400230 8.358338 29 C 10.781469 11.774893 11.625483 10.447693 9.322470 30 C 10.267537 11.364186 11.378695 10.293606 9.075450 31 C 8.911669 10.034851 10.111946 9.078063 7.825085 32 H 7.842159 8.271947 7.995009 7.245998 6.760609 33 H 9.008457 9.964274 10.021275 9.128899 8.081781 34 H 5.033259 5.923278 5.770246 4.663020 3.473500 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177815 8.955692 8.572884 7.310719 6.345544 42 H 11.860113 12.841123 12.662306 11.464760 10.363029 43 H 11.002495 12.152011 12.249440 11.209526 9.957840 44 H 7.009840 8.164827 8.485271 7.726514 6.497991 45 H 5.332678 6.430660 6.739301 6.041339 4.860190 46 H 6.416356 7.395328 7.257585 6.091045 4.863685 47 H 6.811939 7.961172 8.093213 7.110826 5.799063 48 H 7.819024 8.911514 8.890395 7.765935 6.489642 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515595 5.422694 6.202823 6.990159 7.062981 33 H 3.023751 3.494099 3.862144 3.852096 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008484 5.061356 4.101102 36 H 7.271917 8.291043 9.587809 10.018605 9.198270 37 H 8.272824 9.075224 10.448457 11.099836 10.460968 38 H 9.976801 10.542753 11.928113 12.766013 12.310996 39 H 8.078122 8.101677 9.384557 10.524629 10.513304 40 H 5.842186 6.070945 7.414469 8.425329 8.267201 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465716 5.684366 6.108043 5.412634 46 H 3.330248 3.685963 4.787273 5.492697 5.259214 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665281 3.207410 3.967531 4.284915 3.887967 31 32 33 34 35 31 C 0.000000 32 H 6.375215 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969353 4.922944 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828066 8.716042 8.491594 5.176624 5.218849 37 H 9.081390 8.303371 9.184882 5.562241 6.814864 38 H 10.966962 9.020317 10.801461 6.945583 8.936778 39 H 9.376424 7.299118 9.407910 4.962579 8.061070 40 H 7.075005 6.415105 7.504582 2.705057 5.604125 41 H 3.371173 5.063765 4.074927 3.175280 4.530897 42 H 3.392059 7.749075 4.614314 6.934011 6.070669 43 H 2.137670 7.868341 3.948384 6.553170 4.571866 44 H 2.794453 5.162732 2.689582 3.640505 2.568623 45 H 4.095213 4.609906 3.795316 2.551382 3.053845 46 H 4.260978 7.304633 6.152226 2.619820 3.063715 47 H 4.434543 8.526434 6.747286 3.867972 2.518158 48 H 3.081186 7.766451 5.620252 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324944 0.000000 38 H 4.727217 2.463014 0.000000 39 H 6.303759 4.963535 4.307103 0.000000 40 H 4.756819 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734818 9.995710 7.248861 5.381743 42 H 11.086742 12.184370 13.836691 11.499557 9.446311 43 H 9.712740 11.112615 13.068044 11.481096 9.189808 44 H 5.968993 7.012525 8.966046 8.252787 6.073919 45 H 4.769158 5.426141 7.242952 6.626420 4.572949 46 H 5.815107 6.862372 8.426552 6.310635 3.969449 47 H 5.433240 7.012685 8.901421 7.516274 5.117765 48 H 6.732369 8.112310 9.908608 8.019873 5.635960 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506311 0.000000 45 H 4.540443 7.163626 6.065944 1.773425 0.000000 46 H 3.524191 6.456850 6.094369 4.759446 4.398747 47 H 4.917296 6.927236 6.016207 4.914888 4.843465 48 H 3.562544 5.190040 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595303944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051329679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2737. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2652 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3112 1498. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003081 -0.000001936 2 9 -0.000000515 -0.000001497 -0.000000881 3 9 0.000002209 0.000002854 0.000001372 4 8 0.000000628 0.000000804 0.000000409 5 7 -0.000001935 0.000000700 0.000001059 6 7 -0.000002389 0.000001424 0.000001310 7 7 -0.000002788 0.000002313 0.000002050 8 7 0.000000396 -0.000000953 -0.000000688 9 7 0.000000032 0.000001748 0.000001124 10 6 -0.000002769 0.000002268 0.000002216 11 6 -0.000002531 0.000001093 0.000001250 12 6 -0.000001360 -0.000000211 0.000000136 13 6 0.000000112 -0.000000160 -0.000000100 14 6 0.000000815 -0.000001209 -0.000001067 15 6 0.000002327 -0.000001102 -0.000001256 16 6 0.000000472 -0.000001725 -0.000001097 17 6 -0.000000389 -0.000002694 -0.000001604 18 6 0.000000016 -0.000001454 -0.000001077 19 6 -0.000000001 0.000001236 0.000000752 20 6 -0.000000027 -0.000000797 -0.000000560 21 6 -0.000000770 -0.000001261 -0.000000590 22 6 -0.000000752 -0.000000607 -0.000000218 23 6 0.000000078 0.000000487 0.000000324 24 6 0.000000759 0.000000984 0.000000533 25 6 0.000000749 0.000000336 0.000000011 26 6 0.000000567 0.000000276 0.000000043 27 6 0.000001173 0.000001394 0.000000691 28 6 0.000001554 0.000001781 0.000000762 29 6 0.000001176 0.000001069 0.000000442 30 6 0.000000476 -0.000000054 -0.000000097 31 6 0.000000290 -0.000000448 -0.000000398 32 1 -0.000003020 0.000003067 0.000002686 33 1 -0.000002270 0.000000805 0.000001016 34 1 0.000000558 0.000000499 0.000000117 35 1 0.000000387 -0.000001969 -0.000001356 36 1 -0.000000775 -0.000003304 -0.000001992 37 1 -0.000001379 -0.000002112 -0.000001055 38 1 -0.000001338 -0.000000942 -0.000000311 39 1 0.000001351 0.000001852 0.000000892 40 1 0.000001329 0.000000662 0.000000149 41 1 0.000001516 0.000001973 0.000000954 42 1 0.000001463 0.000001387 0.000000572 43 1 0.000000222 -0.000000643 -0.000000465 44 1 -0.000001834 -0.000001035 -0.000000207 45 1 -0.000001737 -0.000000665 -0.000000078 46 1 0.000002775 -0.000000362 -0.000000848 47 1 0.000002790 -0.000001872 -0.000001839 48 1 0.000002666 -0.000000856 -0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001388 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 0.000000030 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= 2.73D-12 DEPred=-6.45D-12 R=-4.23D-01 Trust test=-4.23D-01 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.54377715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-4.776038D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981724 6.703365 2 9 0 -2.019125 10.795485 2.824707 3 9 0 2.458104 9.483317 0.049520 4 8 0 1.048858 8.394397 4.501523 5 7 0 1.084612 11.154928 5.098721 6 7 0 2.103597 10.869118 5.935406 7 7 0 2.711656 12.476435 4.463107 8 7 0 -0.528919 7.361619 6.475424 9 7 0 3.815435 4.270364 11.915544 10 6 0 3.051753 11.688489 5.515759 11 6 0 1.465387 12.105468 4.226603 12 6 0 -0.144989 10.402898 5.142849 13 6 0 -0.085088 9.167215 4.201969 14 6 0 -1.387789 8.320205 4.370315 15 6 0 -1.375316 7.097887 3.445201 16 6 0 -1.519083 7.872605 5.797878 17 6 0 -2.201536 7.295840 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017121 4.742026 11.213145 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089563 6.420073 10.051924 22 6 0 0.857721 5.856837 10.892157 23 6 0 2.035655 5.320764 10.350529 24 6 0 2.253401 5.355789 8.965939 25 6 0 1.296620 5.918298 8.134727 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200295 9.326765 2.029628 28 6 0 1.345769 9.805284 0.735362 29 6 0 0.387841 10.604193 0.126930 30 6 0 -0.755479 10.928777 0.851344 31 6 0 -0.898598 10.448956 2.144232 32 1 0 4.022044 11.722456 5.992465 33 1 0 0.811003 12.491638 3.458160 34 1 0 0.855568 7.946884 5.349864 35 1 0 -2.243422 8.954077 4.123290 36 1 0 -2.739603 7.103062 8.977558 37 1 0 -0.985865 6.854399 10.483507 38 1 0 0.697902 5.836664 11.965256 39 1 0 3.166204 4.940383 8.551269 40 1 0 1.456556 5.940842 7.062123 41 1 0 1.970595 8.710535 2.476547 42 1 0 0.536248 10.961486 -0.886377 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973296 11.057952 4.870497 45 1 0 -0.280340 10.077086 6.175392 46 1 0 -0.495815 6.482836 3.648751 47 1 0 -2.271332 6.491211 3.599233 48 1 0 -1.345534 7.410965 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412418 3.864391 5.493195 2.824617 0.000000 6 N 5.910259 5.165143 6.057208 3.048400 1.349096 7 N 7.602421 5.281121 5.338800 4.407881 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346031 9 N 9.345299 12.619929 13.031491 8.923526 10.065968 10 C 7.191941 5.809735 5.924101 3.986391 2.080445 11 C 6.560659 3.977837 5.030823 3.744480 1.345030 12 C 4.052739 3.006708 5.793421 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900253 2.441304 3.831318 15 C 3.744720 3.804172 5.649427 2.945058 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247552 17 C 1.715163 6.299912 9.521807 4.943129 5.870298 18 C 2.541923 6.308952 8.757193 4.029347 5.287239 19 C 8.184716 11.505391 12.141616 7.890484 9.068962 20 C 3.980243 7.582669 9.428238 4.687318 5.980281 21 C 4.700862 8.666031 10.766715 6.000076 6.952105 22 C 6.075454 9.886872 11.544495 6.878659 7.853990 23 C 6.760071 10.151443 11.118277 6.680708 7.907177 24 C 6.290422 9.249837 9.827558 5.533088 7.067634 25 C 4.973109 7.935831 8.912293 4.403705 6.056779 26 C 5.254107 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351046 2.646226 3.574199 28 C 7.602111 4.082693 1.345856 4.032708 4.574784 29 C 7.847051 3.620508 2.355493 4.945423 5.050496 30 C 6.924632 2.347068 3.613778 4.796094 4.634360 31 C 5.592083 1.355991 4.072803 3.683832 3.627743 32 H 7.984315 6.884017 6.540508 4.705181 3.122399 33 H 6.735191 3.359735 4.835469 4.234686 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.226001 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211841 10.601492 6.004571 6.788787 37 H 4.427231 8.675079 11.297797 6.503524 7.195648 38 H 6.777358 10.748105 12.584957 7.897624 8.693836 39 H 7.115856 9.693470 9.665370 5.728334 7.407677 40 H 4.910990 7.321449 7.920153 3.569709 5.583904 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885881 4.508840 2.598926 5.990174 6.013279 43 H 7.365885 2.559652 4.513849 5.766150 5.371842 44 H 4.112579 2.312554 6.123381 3.364487 2.072794 45 H 3.470344 3.842728 6.736315 2.720303 2.045497 46 H 4.222263 4.647414 5.539222 2.601403 5.140876 47 H 3.518834 4.380670 6.627271 3.931908 5.938105 48 H 4.645730 3.477142 4.927384 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380603 0.000000 9 N 9.068407 11.139872 7.617361 0.000000 10 C 1.321541 1.358161 5.697717 9.826955 0.000000 11 C 2.203607 1.321642 5.615920 11.226371 2.086229 12 C 2.429331 3.594722 3.342534 9.958029 3.465684 13 C 3.269804 4.340611 2.936964 9.934408 4.233513 14 C 4.597417 5.838519 2.467393 10.020242 5.689192 15 C 5.703169 6.831416 3.157244 10.328867 6.705205 16 C 4.703384 6.393436 1.304070 8.880263 5.960965 17 C 5.984674 7.994719 2.304952 7.760336 7.305169 18 C 5.194359 7.310562 1.376132 6.856446 6.497376 19 C 8.138201 10.270219 6.471682 1.163244 8.984139 20 C 5.559809 7.790013 2.454844 5.389724 6.779429 21 C 6.445904 8.704092 3.724365 4.831495 7.628950 22 C 7.158531 9.412165 4.867718 3.508887 8.229679 23 C 7.090991 9.290981 5.075291 2.592341 8.059490 24 C 6.293121 8.437363 4.238788 3.509740 7.255632 25 C 5.477120 7.648024 2.858155 4.832671 6.575301 26 C 3.964586 4.233876 4.395560 11.256473 4.548126 27 C 4.295336 4.257517 5.159175 11.407783 4.599864 28 C 5.361577 4.785058 6.514159 12.717353 5.413782 29 C 6.062376 5.263823 7.187358 13.814385 6.108323 30 C 5.833143 5.240334 6.663799 13.698330 6.068686 31 C 4.854143 4.745712 5.331747 12.485017 5.339373 32 H 2.100447 2.150474 6.321504 9.521514 1.081605 33 H 3.231117 2.150031 6.100522 12.171414 3.146382 34 H 3.231082 4.974759 1.877824 8.086147 4.341700 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847953 8.886486 3.348829 7.721688 8.157819 37 H 6.807935 9.029074 4.065810 5.637416 8.021803 38 H 7.978763 10.218806 5.828279 3.489238 9.021113 39 H 6.566717 8.585555 4.881132 3.491243 7.400294 40 H 5.096671 7.144518 2.510963 5.648938 6.162089 41 H 4.079323 4.321758 4.904912 10.593074 4.390208 42 H 7.000131 5.970297 8.263760 14.812609 6.916910 43 H 6.638030 5.933157 7.425975 14.616240 6.853806 44 H 3.261435 3.969500 4.054150 10.892014 4.124919 45 H 2.523503 4.200100 2.743278 9.134700 3.759599 46 H 5.587952 6.846478 2.960309 9.582369 6.570371 47 H 6.615420 7.835774 3.473627 10.542388 7.682448 48 H 6.030454 6.810519 4.158383 11.272832 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501839 2.481117 17 C 7.160562 4.732109 4.781806 3.914735 4.692338 18 C 6.613924 4.330556 4.227250 3.662228 4.346127 19 C 10.268394 8.882167 8.852264 8.889933 9.229547 20 C 7.312349 5.297716 5.226337 4.916487 5.464771 21 C 8.287096 6.321786 6.462877 6.129973 6.764716 22 C 9.156652 7.397746 7.523703 7.324270 7.872980 23 C 9.157504 7.596264 7.556290 7.515289 7.904204 24 C 8.284953 6.770642 6.533827 6.570067 6.832352 25 C 7.320040 5.580430 5.284993 5.210182 5.524701 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558090 2.529177 3.631826 3.688566 28 C 4.182574 4.690997 3.804189 4.784421 4.698673 29 C 4.496916 5.048156 4.346782 5.135736 5.139438 30 C 4.208232 4.366493 3.844374 4.425790 4.667762 31 C 3.559315 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522502 4.802870 5.820026 34 H 4.350565 2.660070 1.921380 2.476194 3.053748 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079455 5.685590 5.840670 4.953335 5.698095 37 H 8.528260 6.466958 6.754128 6.299305 7.053277 38 H 9.988678 8.252647 8.483764 8.258402 8.858908 39 H 8.540138 7.240193 6.881382 7.045738 7.166042 40 H 6.785490 5.114538 4.578933 4.582303 4.737128 41 H 3.852727 3.801179 2.722401 3.875236 3.838494 42 H 5.321143 6.093249 5.431090 6.189596 6.110977 43 H 4.874662 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976826 8.524917 12.813363 9.496714 30 C 5.864424 8.200840 7.933890 12.644181 9.045526 31 C 4.513503 6.829048 6.574373 11.408202 7.713345 32 H 6.750060 7.912175 7.014552 8.774495 7.084396 33 H 5.677944 7.566272 7.154222 11.183167 8.003302 34 H 2.417685 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747035 2.727877 4.584581 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026585 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048372 9.604958 13.828768 10.569448 43 H 6.509403 8.763866 8.638428 13.543823 9.826005 44 H 3.362194 5.082802 4.954852 9.800179 6.064193 45 H 2.556705 3.870143 3.483916 8.044568 4.413736 46 H 2.756316 4.798898 4.170232 8.520046 5.051939 47 H 2.703362 4.533276 4.421756 9.433930 5.597706 48 H 3.435156 5.727175 5.397663 10.191040 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969141 9.001210 8.951524 7.851807 6.651558 27 C 8.629591 9.523770 9.272717 8.061643 6.992793 28 C 10.015896 10.908205 10.631947 9.400223 8.358329 29 C 10.781479 11.774902 11.625485 10.447686 9.322462 30 C 10.267547 11.364195 11.378697 10.293600 9.075443 31 C 8.911679 10.034860 10.111948 9.078057 7.825079 32 H 7.842180 8.271965 7.995005 7.245970 6.760582 33 H 9.008476 9.964291 10.021275 9.128881 8.081763 34 H 5.033268 5.923286 5.770248 4.663015 3.473492 35 H 6.797719 8.063967 8.383912 7.524649 6.151380 36 H 2.939974 4.261398 5.278705 5.289914 4.290119 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145172 1.084696 41 H 8.177824 8.955701 8.572886 7.310711 6.345535 42 H 11.860122 12.841132 12.662307 11.464754 10.363022 43 H 11.002505 12.152020 12.249442 11.209520 9.957834 44 H 7.009856 8.164840 8.485273 7.726504 6.497980 45 H 5.332696 6.430674 6.739303 6.041328 4.860176 46 H 6.416354 7.395328 7.257588 6.091052 4.863692 47 H 6.811931 7.961166 8.093213 7.110832 5.799070 48 H 7.819024 8.911515 8.890398 7.765940 6.489646 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515599 5.422701 6.202833 6.990168 7.062987 33 H 3.023744 3.494091 3.862138 3.852092 3.419341 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101103 36 H 7.271919 8.291043 9.587809 10.018605 9.198272 37 H 8.272841 9.075240 10.448473 11.099853 10.460985 38 H 9.976814 10.542766 11.928126 12.766026 12.311010 39 H 8.078109 8.101664 9.384543 10.524616 10.513292 40 H 5.842169 6.070927 7.414452 8.425314 8.267187 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685957 4.787267 5.492691 5.259211 47 H 4.009712 4.749339 5.680516 6.003725 5.435135 48 H 2.665281 3.207407 3.967527 4.284911 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375219 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969351 4.922938 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828068 8.716046 8.491603 5.176626 5.218848 37 H 9.081408 8.303409 9.184917 5.562256 6.814871 38 H 10.966975 9.020348 10.801488 6.945595 8.936782 39 H 9.376412 7.299071 9.407879 4.962568 8.061067 40 H 7.074991 6.415057 7.504546 2.705037 5.604121 41 H 3.371173 5.063773 4.074919 3.175279 4.530896 42 H 3.392059 7.749085 4.614310 6.934010 6.070669 43 H 2.137670 7.868347 3.948384 6.553170 4.571867 44 H 2.794455 5.162732 2.689586 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551381 3.053844 46 H 4.260976 7.304633 6.152219 2.619820 3.063714 47 H 4.434543 8.526434 6.747282 3.867971 2.518159 48 H 3.081184 7.766454 5.620247 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324933 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303766 4.963535 4.307103 0.000000 40 H 4.756827 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734833 9.995722 7.248846 5.381723 42 H 11.086743 12.184386 13.836705 11.499544 9.446295 43 H 9.712742 11.112632 13.068057 11.481084 9.189794 44 H 5.968999 7.012553 8.966066 8.252768 6.073896 45 H 4.769165 5.426172 7.242973 6.626400 4.572922 46 H 5.815106 6.862369 8.426550 6.310644 3.969461 47 H 5.433233 7.012672 8.901411 7.516285 5.117780 48 H 6.732366 8.112309 9.908608 8.019879 5.635967 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506313 0.000000 45 H 4.540443 7.163628 6.065945 1.773424 0.000000 46 H 3.524185 6.456844 6.094366 4.759446 4.398747 47 H 4.917293 6.927233 6.016206 4.914889 4.843464 48 H 3.562543 5.190036 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593623801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049649618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2257 855. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000146 -0.000003124 -0.000001985 2 9 -0.000000472 -0.000001525 -0.000000863 3 9 0.000002183 0.000002869 0.000001379 4 8 0.000000654 0.000000781 0.000000333 5 7 -0.000002149 0.000000658 0.000000827 6 7 -0.000002196 0.000001424 0.000001550 7 7 -0.000002871 0.000002122 0.000002164 8 7 0.000000460 -0.000000920 -0.000000724 9 7 0.000000028 0.000001769 0.000001116 10 6 -0.000002724 0.000002423 0.000001990 11 6 -0.000002228 0.000001374 0.000001374 12 6 -0.000001518 -0.000000478 0.000000065 13 6 0.000000201 -0.000000122 -0.000000112 14 6 0.000000755 -0.000001326 -0.000000955 15 6 0.000002376 -0.000001054 -0.000001196 16 6 0.000000296 -0.000001583 -0.000001238 17 6 -0.000000453 -0.000002650 -0.000001675 18 6 -0.000000040 -0.000001515 -0.000000888 19 6 0.000000113 0.000001137 0.000000844 20 6 0.000000010 -0.000000829 -0.000000446 21 6 -0.000000768 -0.000001215 -0.000000685 22 6 -0.000000751 -0.000000574 -0.000000224 23 6 -0.000000057 0.000000566 0.000000329 24 6 0.000000767 0.000000965 0.000000406 25 6 0.000000728 0.000000295 0.000000046 26 6 0.000000502 0.000000297 0.000000101 27 6 0.000001298 0.000001407 0.000000571 28 6 0.000001534 0.000001769 0.000000844 29 6 0.000001208 0.000001069 0.000000427 30 6 0.000000550 -0.000000053 -0.000000203 31 6 0.000000147 -0.000000403 -0.000000284 32 1 -0.000003083 0.000003056 0.000002657 33 1 -0.000002314 0.000000775 0.000001028 34 1 0.000000557 0.000000447 0.000000243 35 1 0.000000365 -0.000001943 -0.000001359 36 1 -0.000000709 -0.000003323 -0.000001997 37 1 -0.000001361 -0.000002074 -0.000001063 38 1 -0.000001317 -0.000000918 -0.000000303 39 1 0.000001347 0.000001812 0.000000898 40 1 0.000001311 0.000000644 0.000000110 41 1 0.000001504 0.000001977 0.000000949 42 1 0.000001450 0.000001388 0.000000591 43 1 0.000000212 -0.000000644 -0.000000467 44 1 -0.000001862 -0.000000980 -0.000000295 45 1 -0.000001740 -0.000000659 -0.000000005 46 1 0.000002755 -0.000000370 -0.000000861 47 1 0.000002779 -0.000001889 -0.000001853 48 1 0.000002667 -0.000000855 -0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000001387 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 0.000000038 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= -8.64D-12 DEPred=-4.78D-12 R= 1.81D+00 Trust test= 1.81D+00 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.97180025D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 -0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 -0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D11 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 0.00000 0.00000 -0.00000 -0.00000 -3.05313 D13 0.09609 -0.00000 0.00000 -0.00000 -0.00000 0.09609 D14 -1.55950 0.00000 0.00000 0.00001 0.00001 -1.55950 D15 2.58406 0.00000 0.00000 0.00001 0.00001 2.58407 D16 0.53484 0.00000 0.00000 0.00001 0.00001 0.53485 D17 1.47346 0.00000 0.00000 0.00001 0.00001 1.47347 D18 -0.66616 0.00000 0.00000 0.00001 0.00001 -0.66615 D19 -2.71538 0.00000 0.00000 0.00001 0.00001 -2.71537 D20 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12923 D22 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D25 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D26 -0.00869 -0.00000 0.00000 -0.00000 -0.00000 -0.00869 D27 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D28 0.01489 -0.00000 0.00000 0.00000 0.00000 0.01489 D29 -3.13816 0.00000 0.00000 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0.00000 3.14067 D85 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 -0.00000 -0.00000 -0.00417 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.030796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981724 6.703363 2 9 0 -2.019128 10.795476 2.824705 3 9 0 2.458116 9.483334 0.049529 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084605 11.154928 5.098722 6 7 0 2.103594 10.869117 5.935402 7 7 0 2.711640 12.476448 4.463114 8 7 0 -0.528919 7.361613 6.475420 9 7 0 3.815434 4.270360 11.915541 10 6 0 3.051744 11.688496 5.515758 11 6 0 1.465372 12.105477 4.226611 12 6 0 -0.144994 10.402893 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387788 8.320199 4.370312 15 6 0 -1.375310 7.097881 3.445198 16 6 0 -1.519083 7.872599 5.797875 17 6 0 -2.201534 7.295843 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742022 11.213142 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089545 6.420108 10.051925 22 6 0 0.857739 5.856871 10.892159 23 6 0 2.035654 5.320762 10.350527 24 6 0 2.253383 5.355751 8.965933 25 6 0 1.296602 5.918261 8.134721 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200301 9.326771 2.029631 28 6 0 1.345778 9.805294 0.735368 29 6 0 0.387848 10.604202 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898597 10.448953 2.144232 32 1 0 4.022037 11.722463 5.992462 33 1 0 0.810983 12.491649 3.458173 34 1 0 0.855568 7.946880 5.349865 35 1 0 -2.243422 8.954068 4.123285 36 1 0 -2.739599 7.103066 8.977560 37 1 0 -0.985832 6.854464 10.483510 38 1 0 0.697935 5.836727 11.965260 39 1 0 3.166172 4.940316 8.551260 40 1 0 1.456525 5.940779 7.062115 41 1 0 1.970602 8.710543 2.476552 42 1 0 0.536257 10.961498 -0.886371 43 1 0 -1.537081 11.549959 0.426747 44 1 0 -0.973302 11.057944 4.870496 45 1 0 -0.280346 10.077081 6.175392 46 1 0 -0.495810 6.482830 3.648751 47 1 0 -2.271327 6.491204 3.599226 48 1 0 -1.345524 7.410958 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412411 3.864391 5.493188 2.824619 0.000000 6 N 5.910255 5.165142 6.057193 3.048399 1.349096 7 N 7.602413 5.281119 5.338795 4.407889 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031488 8.923523 10.065969 10 C 7.191935 5.809733 5.924086 3.986394 2.080445 11 C 6.560650 3.977836 5.030824 3.744490 1.345030 12 C 4.052731 3.006708 5.793417 2.422943 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744724 3.804171 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299907 9.521808 4.943126 5.870290 18 C 2.541923 6.308948 8.757194 4.029344 5.287235 19 C 8.184715 11.505388 12.141614 7.890481 9.068964 20 C 3.980243 7.582666 9.428238 4.687315 5.980278 21 C 4.700863 8.666017 10.766702 6.000061 6.952076 22 C 6.075454 9.886860 11.544482 6.878646 7.853966 23 C 6.760070 10.151441 11.118275 6.680705 7.907177 24 C 6.290420 9.249845 9.827569 5.533099 7.067660 25 C 4.973107 7.935839 8.912305 4.403718 6.056806 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620508 2.355493 4.945424 5.050489 30 C 6.924630 2.347068 3.613778 4.796094 4.634355 31 C 5.592079 1.355991 4.072803 3.683832 3.627740 32 H 7.984311 6.884015 6.540489 4.705182 3.122399 33 H 6.735180 3.359734 4.835479 4.234698 2.133798 34 H 4.082472 4.770200 5.746513 0.978423 3.226004 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211837 10.601493 6.004568 6.788777 37 H 4.427233 8.675055 11.297774 6.503500 7.195598 38 H 6.777359 10.748086 12.584937 7.897605 8.693798 39 H 7.115854 9.693485 9.665392 5.728354 7.407722 40 H 4.910986 7.321467 7.920179 3.569740 5.583958 41 H 6.562220 4.515097 2.593322 2.247237 3.692667 42 H 8.885881 4.508840 2.598926 5.990174 6.013272 43 H 7.365882 2.559652 4.513849 5.766150 5.371838 44 H 4.112569 2.312553 6.123377 3.364487 2.072793 45 H 3.470335 3.842728 6.736312 2.720304 2.045498 46 H 4.222266 4.647414 5.539233 2.601402 5.140878 47 H 3.518842 4.380667 6.627279 3.931908 5.938105 48 H 4.645735 3.477142 4.927390 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380607 0.000000 9 N 9.068410 11.139880 7.617360 0.000000 10 C 1.321541 1.358160 5.697721 9.826962 0.000000 11 C 2.203606 1.321642 5.615923 11.226376 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157242 10.328864 6.705205 16 C 4.703384 6.393437 1.304071 8.880262 5.960966 17 C 5.984669 7.994712 2.304952 7.760335 7.305163 18 C 5.194357 7.310560 1.376132 6.856445 6.497375 19 C 8.138203 10.270226 6.471681 1.163244 8.984146 20 C 5.559809 7.790014 2.454844 5.389723 6.779430 21 C 6.445875 8.704063 3.724362 4.831495 7.628920 22 C 7.158506 9.412140 4.867715 3.508887 8.229653 23 C 7.090993 9.290987 5.075289 2.592341 8.059495 24 C 6.293152 8.437399 4.238790 3.509740 7.255670 25 C 5.477153 7.648061 2.858158 4.832670 6.575340 26 C 3.964579 4.233876 4.395560 11.256470 4.548122 27 C 4.295325 4.257516 5.159176 11.407780 4.599855 28 C 5.361564 4.785053 6.514160 12.717350 5.413770 29 C 6.062364 5.263817 7.187358 13.814382 6.108311 30 C 5.833136 5.240329 6.663798 13.698328 6.068677 31 C 4.854138 4.745709 5.331746 12.485014 5.339368 32 H 2.100447 2.150474 6.321509 9.521523 1.081604 33 H 3.231117 2.150031 6.100524 12.171417 3.146382 34 H 3.231082 4.974768 1.877823 8.086144 4.341705 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847947 8.886477 3.348828 7.721686 8.157812 37 H 6.807884 9.029019 4.065803 5.637417 8.021748 38 H 7.978723 10.218762 5.828275 3.489238 9.021069 39 H 6.566770 8.585617 4.881136 3.491242 7.400358 40 H 5.096734 7.144585 2.510969 5.648939 6.162158 41 H 4.079311 4.321759 4.904913 10.593071 4.390199 42 H 7.000119 5.970289 8.263761 14.812606 6.916897 43 H 6.638023 5.933150 7.425974 14.616238 6.853798 44 H 3.261437 3.969498 4.054149 10.892014 4.124919 45 H 2.523506 4.200100 2.743278 9.134700 3.759601 46 H 5.587950 6.846486 2.960306 9.582363 6.570374 47 H 6.615420 7.835778 3.473628 10.542387 7.682450 48 H 6.030450 6.810521 4.158381 11.272826 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160553 4.732101 4.781802 3.914735 4.692341 18 C 6.613921 4.330551 4.227247 3.662228 4.346128 19 C 10.268398 8.882166 8.852261 8.889931 9.229543 20 C 7.312348 5.297711 5.226335 4.916486 5.464770 21 C 8.287067 6.321762 6.462862 6.129968 6.764718 22 C 9.156628 7.397726 7.523690 7.324265 7.872982 23 C 9.157507 7.596261 7.556287 7.515288 7.904201 24 C 8.284983 6.770659 6.533837 6.570069 6.832345 25 C 7.320071 5.580449 5.285005 5.210185 5.524694 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688571 28 C 4.182574 4.690994 3.804189 4.784424 4.698680 29 C 4.496914 5.048153 4.346782 5.135738 5.139444 30 C 4.208230 4.366491 3.844374 4.425791 4.667766 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593404 7.550276 33 H 1.080671 2.848672 3.522509 4.802873 5.820033 34 H 4.350573 2.660071 1.921381 2.476194 3.053747 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079444 5.685581 5.840667 4.953336 5.698099 37 H 8.528208 6.466917 6.754102 6.299297 7.053282 38 H 9.988637 8.252617 8.483745 8.258396 8.858911 39 H 8.540190 7.240223 6.881400 7.045742 7.166032 40 H 6.785548 5.114577 4.578959 4.582309 4.737115 41 H 3.852732 3.801176 2.722401 3.875239 3.838500 42 H 5.321140 6.093246 5.431090 6.189598 6.110983 43 H 4.874658 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193336 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877231 11.756439 8.695975 29 C 6.577051 8.976825 8.524915 12.813361 9.496712 30 C 5.864424 8.200838 7.933888 12.644178 9.045524 31 C 4.513502 6.829044 6.574370 11.408199 7.713342 32 H 6.750062 7.912171 7.014552 8.774504 7.084399 33 H 5.677943 7.566261 7.154218 11.183170 8.003300 34 H 2.417685 4.136963 3.113550 7.022923 3.710319 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747041 2.727876 4.584583 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673416 3.409659 40 H 3.766228 4.026578 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763863 8.638425 13.543821 9.826003 44 H 3.362191 5.082793 4.954847 9.800178 6.064189 45 H 2.556703 3.870133 3.483910 8.044567 4.413732 46 H 2.756316 4.798900 4.170232 8.520041 5.051937 47 H 2.703365 4.533284 4.421760 9.433930 5.597709 48 H 3.435156 5.727179 5.397663 10.191035 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969126 9.001198 8.951522 7.851817 6.651569 27 C 8.629577 9.523757 9.272714 8.061654 6.992805 28 C 10.015882 10.908192 10.631945 9.400233 8.358341 29 C 10.781465 11.774889 11.625483 10.447696 9.322473 30 C 10.267533 11.364182 11.378695 10.293609 9.075453 31 C 8.911664 10.034847 10.111946 9.078066 7.825089 32 H 7.842151 8.271940 7.995013 7.246013 6.760623 33 H 9.008448 9.964267 10.021277 9.128909 8.081791 34 H 5.033254 5.923274 5.770245 4.663023 3.473504 35 H 6.797714 8.063963 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085122 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177810 8.955688 8.572883 7.310722 6.345548 42 H 11.860108 12.841119 12.662305 11.464763 10.363033 43 H 11.002491 12.152007 12.249439 11.209529 9.957843 44 H 7.009833 8.164821 8.485271 7.726520 6.497997 45 H 5.332670 6.430653 6.739301 6.041345 4.860197 46 H 6.416356 7.395328 7.257583 6.091042 4.863682 47 H 6.811942 7.961175 8.093213 7.110822 5.799060 48 H 7.819025 8.911514 8.890393 7.765933 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515593 5.422689 6.202817 6.990154 7.062977 33 H 3.023753 3.494103 3.862147 3.852097 3.419344 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271916 8.291042 9.587809 10.018604 9.198269 37 H 8.272816 9.075216 10.448449 11.099828 10.460960 38 H 9.976795 10.542746 11.928106 12.766006 12.310990 39 H 8.078128 8.101684 9.384563 10.524635 10.513310 40 H 5.842194 6.070954 7.414477 8.425337 8.267208 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973917 4.903728 4.955803 4.027120 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330250 3.685966 4.787276 5.492699 5.259216 47 H 4.009713 4.749344 5.680522 6.003730 5.435137 48 H 2.665282 3.207411 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969355 4.922947 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828065 8.716041 8.491589 5.176623 5.218849 37 H 9.081383 8.303354 9.184866 5.562234 6.814862 38 H 10.966956 9.020303 10.801449 6.945578 8.936776 39 H 9.376429 7.299142 9.407927 4.962585 8.061072 40 H 7.075012 6.415129 7.504600 2.705068 5.604127 41 H 3.371173 5.063761 4.074931 3.175281 4.530898 42 H 3.392059 7.749069 4.614315 6.934011 6.070670 43 H 2.137670 7.868338 3.948384 6.553170 4.571866 44 H 2.794452 5.162732 2.689580 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053845 46 H 4.260979 7.304634 6.152230 2.619819 3.063715 47 H 4.434543 8.526435 6.747287 3.867971 2.518158 48 H 3.081186 7.766450 5.620255 3.720714 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324949 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303757 4.963536 4.307103 0.000000 40 H 4.756816 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734810 9.995703 7.248867 5.381752 42 H 11.086742 12.184362 13.836684 11.499564 9.446318 43 H 9.712740 11.112608 13.068038 11.481102 9.189814 44 H 5.968990 7.012512 8.966037 8.252796 6.073930 45 H 4.769154 5.426127 7.242942 6.626431 4.572963 46 H 5.815108 6.862373 8.426553 6.310630 3.969443 47 H 5.433243 7.012691 8.901426 7.516268 5.117758 48 H 6.732370 8.112310 9.908608 8.019870 5.635957 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952275 4.506310 0.000000 45 H 4.540442 7.163625 6.065944 1.773425 0.000000 46 H 3.524194 6.456853 6.094371 4.759446 4.398747 47 H 4.917299 6.927238 6.016207 4.914887 4.843465 48 H 3.562546 5.190042 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595838947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051864636 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000024 0.000006 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2432 95. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000311 -0.000003063 -0.000001963 2 9 -0.000000485 -0.000001504 -0.000000890 3 9 0.000002211 0.000002849 0.000001370 4 8 0.000000653 0.000000814 0.000000430 5 7 -0.000001951 0.000000787 0.000001013 6 7 -0.000002371 0.000001421 0.000001338 7 7 -0.000002834 0.000002322 0.000002010 8 7 0.000000398 -0.000000957 -0.000000673 9 7 0.000000115 0.000001696 0.000001197 10 6 -0.000002746 0.000002234 0.000002262 11 6 -0.000002570 0.000001036 0.000001229 12 6 -0.000001339 -0.000000172 0.000000116 13 6 0.000000060 -0.000000142 -0.000000105 14 6 0.000000828 -0.000001185 -0.000001046 15 6 0.000002305 -0.000001131 -0.000001277 16 6 0.000000395 -0.000001724 -0.000001101 17 6 -0.000000274 -0.000002711 -0.000001655 18 6 0.000000023 -0.000001498 -0.000000965 19 6 -0.000000178 0.000001346 0.000000599 20 6 -0.000000046 -0.000000761 -0.000000644 21 6 -0.000000724 -0.000001294 -0.000000599 22 6 -0.000000753 -0.000000606 -0.000000213 23 6 0.000000143 0.000000450 0.000000367 24 6 0.000000746 0.000000986 0.000000548 25 6 0.000000741 0.000000343 0.000000064 26 6 0.000000616 0.000000251 0.000000006 27 6 0.000001146 0.000001391 0.000000713 28 6 0.000001553 0.000001779 0.000000767 29 6 0.000001203 0.000001054 0.000000425 30 6 0.000000457 -0.000000041 -0.000000093 31 6 0.000000250 -0.000000447 -0.000000355 32 1 -0.000003003 0.000003066 0.000002699 33 1 -0.000002244 0.000000804 0.000001041 34 1 0.000000565 0.000000492 0.000000105 35 1 0.000000400 -0.000001974 -0.000001357 36 1 -0.000000800 -0.000003298 -0.000001983 37 1 -0.000001396 -0.000002128 -0.000001048 38 1 -0.000001347 -0.000000956 -0.000000338 39 1 0.000001342 0.000001878 0.000000895 40 1 0.000001343 0.000000670 0.000000157 41 1 0.000001507 0.000001978 0.000000950 42 1 0.000001461 0.000001390 0.000000565 43 1 0.000000216 -0.000000639 -0.000000464 44 1 -0.000001829 -0.000001050 -0.000000181 45 1 -0.000001726 -0.000000678 -0.000000092 46 1 0.000002782 -0.000000360 -0.000000847 47 1 0.000002800 -0.000001865 -0.000001837 48 1 0.000002667 -0.000000854 -0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001389 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 0.000000049 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= 4.64D-11 DEPred=-1.03D-11 R=-4.50D+00 Trust test=-4.50D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-5.15005670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.819059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981724 6.703365 2 9 0 -2.019124 10.795488 2.824709 3 9 0 2.458099 9.483310 0.049517 4 8 0 1.048858 8.394397 4.501523 5 7 0 1.084614 11.154928 5.098720 6 7 0 2.103599 10.869119 5.935406 7 7 0 2.711661 12.476431 4.463104 8 7 0 -0.528919 7.361621 6.475425 9 7 0 3.815435 4.270365 11.915546 10 6 0 3.051756 11.688488 5.515758 11 6 0 1.465391 12.105466 4.226600 12 6 0 -0.144988 10.402899 5.142850 13 6 0 -0.085087 9.167216 4.201970 14 6 0 -1.387789 8.320208 4.370316 15 6 0 -1.375317 7.097890 3.445202 16 6 0 -1.519083 7.872607 5.797879 17 6 0 -2.201537 7.295839 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017121 4.742027 11.213146 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089569 6.420061 10.051923 22 6 0 0.857715 5.856825 10.892157 23 6 0 2.035655 5.320765 10.350530 24 6 0 2.253407 5.355802 8.965941 25 6 0 1.296625 5.918311 8.134729 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200293 9.326763 2.029626 28 6 0 1.345766 9.805280 0.735359 29 6 0 0.387838 10.604191 0.126928 30 6 0 -0.755481 10.928777 0.851344 31 6 0 -0.898598 10.448957 2.144233 32 1 0 4.022047 11.722454 5.992465 33 1 0 0.811008 12.491635 3.458156 34 1 0 0.855568 7.946885 5.349864 35 1 0 -2.243422 8.954080 4.123291 36 1 0 -2.739605 7.103060 8.977558 37 1 0 -0.985877 6.854377 10.483506 38 1 0 0.697891 5.836643 11.965254 39 1 0 3.166215 4.940405 8.551272 40 1 0 1.456567 5.940863 7.062127 41 1 0 1.970593 8.710531 2.476545 42 1 0 0.536245 10.961482 -0.886379 43 1 0 -1.537084 11.549961 0.426746 44 1 0 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6.299913 9.521806 4.943130 5.870301 18 C 2.541923 6.308953 8.757194 4.029348 5.287241 19 C 8.184716 11.505391 12.141618 7.890485 9.068963 20 C 3.980243 7.582670 9.428239 4.687319 5.980282 21 C 4.700862 8.666035 10.766719 6.000081 6.952115 22 C 6.075454 9.886876 11.544500 6.878664 7.853999 23 C 6.760071 10.151444 11.118278 6.680709 7.907177 24 C 6.290423 9.249834 9.827555 5.533085 7.067627 25 C 4.973110 7.935828 8.912289 4.403701 6.056770 26 C 5.254107 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351045 2.646226 3.574201 28 C 7.602110 4.082693 1.345856 4.032708 4.574786 29 C 7.847050 3.620508 2.355493 4.945423 5.050497 30 C 6.924632 2.347068 3.613778 4.796094 4.634360 31 C 5.592083 1.355991 4.072803 3.683832 3.627743 32 H 7.984317 6.884017 6.540514 4.705181 3.122399 33 H 6.735195 3.359734 4.835467 4.234683 2.133798 34 H 4.082475 4.770199 5.746511 0.978423 3.226000 35 H 2.858042 2.264379 6.243398 3.360864 4.107435 36 H 2.451462 7.211842 10.601492 6.004572 6.788790 37 H 4.427231 8.675087 11.297805 6.503532 7.195666 38 H 6.777357 10.748110 12.584964 7.897631 8.693849 39 H 7.115857 9.693464 9.665364 5.728327 7.407663 40 H 4.910992 7.321442 7.920145 3.569699 5.583887 41 H 6.562219 4.515097 2.593321 2.247236 3.692673 42 H 8.885880 4.508840 2.598926 5.990174 6.013280 43 H 7.365885 2.559652 4.513849 5.766150 5.371843 44 H 4.112581 2.312553 6.123383 3.364487 2.072794 45 H 3.470348 3.842727 6.736316 2.720302 2.045497 46 H 4.222262 4.647414 5.539218 2.601403 5.140875 47 H 3.518831 4.380671 6.627268 3.931908 5.938104 48 H 4.645728 3.477143 4.927381 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380602 0.000000 9 N 9.068407 11.139871 7.617361 0.000000 10 C 1.321541 1.358161 5.697717 9.826955 0.000000 11 C 2.203607 1.321642 5.615920 11.226371 2.086229 12 C 2.429331 3.594722 3.342534 9.958029 3.465684 13 C 3.269805 4.340610 2.936964 9.934409 4.233514 14 C 4.597418 5.838518 2.467393 10.020242 5.689192 15 C 5.703170 6.831415 3.157244 10.328869 6.705205 16 C 4.703385 6.393436 1.304070 8.880263 5.960966 17 C 5.984677 7.994722 2.304951 7.760336 7.305172 18 C 5.194361 7.310563 1.376132 6.856446 6.497378 19 C 8.138201 10.270218 6.471682 1.163244 8.984139 20 C 5.559811 7.790014 2.454844 5.389724 6.779430 21 C 6.445915 8.704104 3.724367 4.831495 7.628961 22 C 7.158540 9.412174 4.867719 3.508887 8.229689 23 C 7.090992 9.290981 5.075291 2.592341 8.059490 24 C 6.293112 8.437352 4.238788 3.509740 7.255621 25 C 5.477110 7.648013 2.858154 4.832671 6.575290 26 C 3.964588 4.233875 4.395561 11.256474 4.548127 27 C 4.295340 4.257518 5.159175 11.407784 4.599867 28 C 5.361581 4.785059 6.514159 12.717355 5.413786 29 C 6.062379 5.263825 7.187358 13.814386 6.108326 30 C 5.833145 5.240335 6.663799 13.698331 6.068687 31 C 4.854145 4.745712 5.331747 12.485017 5.339374 32 H 2.100447 2.150474 6.321504 9.521513 1.081605 33 H 3.231117 2.150031 6.100521 12.171413 3.146382 34 H 3.231082 4.974757 1.877825 8.086148 4.341699 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847957 8.886490 3.348829 7.721689 8.157823 37 H 6.807954 9.029094 4.065812 5.637415 8.021822 38 H 7.978778 10.218822 5.828280 3.489238 9.021129 39 H 6.566700 8.585536 4.881131 3.491243 7.400275 40 H 5.096652 7.144497 2.510961 5.648938 6.162068 41 H 4.079328 4.321759 4.904911 10.593076 4.390211 42 H 7.000135 5.970299 8.263760 14.812610 6.916913 43 H 6.638031 5.933158 7.425975 14.616241 6.853808 44 H 3.261435 3.969501 4.054150 10.892014 4.124919 45 H 2.523502 4.200100 2.743278 9.134700 3.759598 46 H 5.587953 6.846476 2.960311 9.582370 6.570371 47 H 6.615421 7.835773 3.473627 10.542388 7.682448 48 H 6.030456 6.810518 4.158384 11.272833 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322334 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809994 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160565 4.732112 4.781807 3.914735 4.692336 18 C 6.613926 4.330558 4.227251 3.662229 4.346127 19 C 10.268394 8.882167 8.852264 8.889933 9.229547 20 C 7.312350 5.297717 5.226338 4.916487 5.464771 21 C 8.287106 6.321794 6.462882 6.129975 6.764715 22 C 9.156661 7.397752 7.523707 7.324271 7.872980 23 C 9.157504 7.596264 7.556291 7.515290 7.904205 24 C 8.284944 6.770637 6.533824 6.570067 6.832354 25 C 7.320030 5.580424 5.284989 5.210181 5.524703 26 C 3.187385 2.502704 1.520221 2.534737 3.001853 27 C 3.552205 3.558091 2.529177 3.631825 3.688564 28 C 4.182574 4.690998 3.804189 4.784420 4.698671 29 C 4.496916 5.048157 4.346782 5.135735 5.139436 30 C 4.208232 4.366494 3.844374 4.425790 4.667761 31 C 3.559314 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157874 6.593404 7.550278 33 H 1.080671 2.848673 3.522500 4.802869 5.820023 34 H 4.350563 2.660070 1.921380 2.476194 3.053749 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079459 5.685593 5.840672 4.953335 5.698093 37 H 8.528278 6.466972 6.754136 6.299308 7.053275 38 H 9.988692 8.252657 8.483770 8.258404 8.858906 39 H 8.540122 7.240183 6.881375 7.045737 7.166045 40 H 6.785471 5.114525 4.578925 4.582301 4.737132 41 H 3.852726 3.801180 2.722402 3.875235 3.838492 42 H 5.321143 6.093249 5.431090 6.189595 6.110975 43 H 4.874662 5.049288 4.694473 5.099543 5.381281 44 H 2.731130 1.090579 2.193338 2.813759 4.227907 45 H 3.310540 1.091154 2.181830 2.751613 4.186710 46 H 5.982824 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769079 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717022 3.032362 2.500799 3.716956 1.403091 22 C 5.971952 4.410328 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942776 3.759972 2.451511 2.424577 25 C 4.148295 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716518 10.204965 6.706515 27 C 4.869220 7.215421 6.517949 10.423900 7.311294 28 C 6.129575 8.516499 7.877232 11.756443 8.695977 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933891 12.644181 9.045527 31 C 4.513503 6.829048 6.574374 11.408202 7.713346 32 H 6.750061 7.912177 7.014554 8.774494 7.084397 33 H 5.677944 7.566276 7.154224 11.183167 8.003303 34 H 2.417686 4.136967 3.113554 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824542 2.747032 2.727877 4.584581 2.163028 38 H 6.862699 5.078098 4.648515 2.672579 3.409082 39 H 6.175030 5.882363 4.631274 2.673416 3.409659 40 H 3.766225 4.026587 2.681057 4.593854 2.152746 41 H 4.889909 7.112158 6.239023 9.652587 6.843388 42 H 7.644922 10.048372 9.604958 13.828769 10.569448 43 H 6.509403 8.763866 8.638428 13.543824 9.826006 44 H 3.362195 5.082804 4.954854 9.800179 6.064193 45 H 2.556705 3.870146 3.483917 8.044567 4.413737 46 H 2.756317 4.798897 4.170233 8.520048 5.051939 47 H 2.703362 4.533273 4.421755 9.433930 5.597705 48 H 3.435156 5.727174 5.397663 10.191042 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969145 9.001215 8.951525 7.851804 6.651555 27 C 8.629595 9.523775 9.272718 8.061640 6.992790 28 C 10.015900 10.908209 10.631948 9.400220 8.358326 29 C 10.781484 11.774906 11.625486 10.447683 9.322459 30 C 10.267552 11.364199 11.378698 10.293597 9.075439 31 C 8.911683 10.034864 10.111949 9.078054 7.825075 32 H 7.842192 8.271976 7.995005 7.245958 6.760570 33 H 9.008486 9.964299 10.021275 9.128873 8.081754 34 H 5.033273 5.923290 5.770249 4.663012 3.473488 35 H 6.797721 8.063968 8.383912 7.524648 6.151378 36 H 2.939972 4.261397 5.278706 5.289916 4.290122 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177828 8.955705 8.572887 7.310708 6.345531 42 H 11.860127 12.841136 12.662308 11.464751 10.363018 43 H 11.002509 12.152024 12.249442 11.209517 9.957831 44 H 7.009863 8.164846 8.485273 7.726499 6.497974 45 H 5.332704 6.430680 6.739303 6.041321 4.860169 46 H 6.416354 7.395328 7.257590 6.091055 4.863696 47 H 6.811927 7.961163 8.093213 7.110835 5.799074 48 H 7.819024 8.911515 8.890399 7.765943 6.489648 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515601 5.422705 6.202838 6.990172 7.062989 33 H 3.023742 3.494088 3.862135 3.852090 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761175 4.047407 5.008482 5.061355 4.101102 36 H 7.271919 8.291044 9.587809 10.018605 9.198272 37 H 8.272849 9.075248 10.448481 11.099861 10.460993 38 H 9.976820 10.542772 11.928133 12.766033 12.311016 39 H 8.078103 8.101657 9.384537 10.524610 10.513286 40 H 5.842161 6.070919 7.414444 8.425306 8.267180 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903734 4.955809 4.027124 45 H 3.453105 4.465717 5.684369 6.108045 5.412635 46 H 3.330244 3.685954 4.787264 5.492688 5.259209 47 H 4.009711 4.749337 5.680513 6.003723 5.435134 48 H 2.665280 3.207406 3.967525 4.284909 3.887963 31 32 33 34 35 31 C 0.000000 32 H 6.375220 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969351 4.922935 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828069 8.716050 8.491607 5.176627 5.218848 37 H 9.081416 8.303429 9.184935 5.562263 6.814874 38 H 10.966981 9.020366 10.801501 6.945600 8.936784 39 H 9.376406 7.299050 9.407863 4.962562 8.061065 40 H 7.074984 6.415034 7.504529 2.705026 5.604119 41 H 3.371173 5.063777 4.074916 3.175279 4.530895 42 H 3.392059 7.749090 4.614309 6.934010 6.070668 43 H 2.137670 7.868349 3.948383 6.553170 4.571866 44 H 2.794456 5.162732 2.689588 3.640505 2.568624 45 H 4.095214 4.609903 3.795319 2.551380 3.053844 46 H 4.260975 7.304633 6.152215 2.619821 3.063714 47 H 4.434543 8.526434 6.747280 3.867971 2.518159 48 H 3.081184 7.766455 5.620244 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324927 0.000000 38 H 4.727211 2.463013 0.000000 39 H 6.303769 4.963535 4.307103 0.000000 40 H 4.756830 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734841 9.995729 7.248839 5.381714 42 H 11.086742 12.184394 13.836711 11.499538 9.446288 43 H 9.712742 11.112640 13.068063 11.481079 9.189788 44 H 5.969001 7.012565 8.966075 8.252758 6.073885 45 H 4.769168 5.426187 7.242983 6.626389 4.572908 46 H 5.815105 6.862367 8.426549 6.310649 3.969467 47 H 5.433230 7.012666 8.901407 7.516290 5.117787 48 H 6.732364 8.112308 9.908607 8.019882 5.635971 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461824 5.952281 4.506314 0.000000 45 H 4.540444 7.163628 6.065946 1.773424 0.000000 46 H 3.524181 6.456842 6.094365 4.759447 4.398747 47 H 4.917290 6.927231 6.016206 4.914889 4.843464 48 H 3.562541 5.190033 4.588576 4.421628 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592873866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048899725 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2403 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2014. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2395 71. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000128 -0.000003138 -0.000001991 2 9 -0.000000444 -0.000001533 -0.000000886 3 9 0.000002187 0.000002872 0.000001368 4 8 0.000000635 0.000000785 0.000000283 5 7 -0.000002148 0.000000665 0.000000779 6 7 -0.000002173 0.000001438 0.000001548 7 7 -0.000002861 0.000002158 0.000002123 8 7 0.000000453 -0.000000910 -0.000000723 9 7 -0.000000005 0.000001797 0.000001087 10 6 -0.000002760 0.000002377 0.000002020 11 6 -0.000002196 0.000001380 0.000001448 12 6 -0.000001557 -0.000000572 0.000000064 13 6 0.000000277 -0.000000059 -0.000000127 14 6 0.000000721 -0.000001391 -0.000000925 15 6 0.000002412 -0.000001029 -0.000001174 16 6 0.000000332 -0.000001567 -0.000001229 17 6 -0.000000512 -0.000002642 -0.000001661 18 6 -0.000000047 -0.000001485 -0.000000967 19 6 0.000000143 0.000001106 0.000000863 20 6 0.000000012 -0.000000845 -0.000000406 21 6 -0.000000772 -0.000001203 -0.000000667 22 6 -0.000000667 -0.000000611 -0.000000248 23 6 -0.000000115 0.000000599 0.000000342 24 6 0.000000763 0.000000966 0.000000430 25 6 0.000000768 0.000000260 0.000000042 26 6 0.000000473 0.000000315 0.000000122 27 6 0.000001315 0.000001415 0.000000555 28 6 0.000001535 0.000001752 0.000000878 29 6 0.000001190 0.000001084 0.000000420 30 6 0.000000573 -0.000000061 -0.000000223 31 6 0.000000115 -0.000000397 -0.000000234 32 1 -0.000003079 0.000003069 0.000002646 33 1 -0.000002323 0.000000770 0.000001019 34 1 0.000000539 0.000000437 0.000000288 35 1 0.000000353 -0.000001935 -0.000001363 36 1 -0.000000692 -0.000003335 -0.000001989 37 1 -0.000001374 -0.000002062 -0.000001069 38 1 -0.000001322 -0.000000918 -0.000000310 39 1 0.000001342 0.000001817 0.000000900 40 1 0.000001300 0.000000655 0.000000096 41 1 0.000001505 0.000001976 0.000000947 42 1 0.000001446 0.000001388 0.000000595 43 1 0.000000215 -0.000000645 -0.000000471 44 1 -0.000001859 -0.000000966 -0.000000326 45 1 -0.000001742 -0.000000648 0.000000011 46 1 0.000002738 -0.000000369 -0.000000866 47 1 0.000002765 -0.000001901 -0.000001858 48 1 0.000002666 -0.000000857 -0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000001388 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 0.000000043 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= -7.59D-11 DEPred=-1.82D-11 R= 4.17D+00 Trust test= 4.17D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.69008823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882621D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 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2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000023 0.000004 NO Predicted change in Energy=-1.293134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981723 6.703363 2 9 0 -2.019127 10.795478 2.824706 3 9 0 2.458113 9.483330 0.049527 4 8 0 1.048858 8.394394 4.501523 5 7 0 1.084607 11.154928 5.098722 6 7 0 2.103596 10.869117 5.935402 7 7 0 2.711644 12.476445 4.463111 8 7 0 -0.528919 7.361615 6.475421 9 7 0 3.815435 4.270361 11.915542 10 6 0 3.051747 11.688494 5.515757 11 6 0 1.465375 12.105476 4.226610 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387788 8.320200 4.370313 15 6 0 -1.375312 7.097882 3.445199 16 6 0 -1.519083 7.872601 5.797875 17 6 0 -2.201535 7.295841 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742024 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089549 6.420100 10.051925 22 6 0 0.857735 5.856863 10.892159 23 6 0 2.035655 5.320763 10.350528 24 6 0 2.253387 5.355759 8.965934 25 6 0 1.296606 5.918270 8.134722 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200300 9.326770 2.029630 28 6 0 1.345776 9.805292 0.735366 29 6 0 0.387846 10.604200 0.126934 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022040 11.722462 5.992461 33 1 0 0.810987 12.491648 3.458171 34 1 0 0.855568 7.946881 5.349865 35 1 0 -2.243422 8.954070 4.123286 36 1 0 -2.739601 7.103063 8.977559 37 1 0 -0.985840 6.854449 10.483510 38 1 0 0.697927 5.836713 11.965259 39 1 0 3.166179 4.940331 8.551263 40 1 0 1.456532 5.940793 7.062117 41 1 0 1.970601 8.710540 2.476551 42 1 0 0.536255 10.961495 -0.886372 43 1 0 -1.537081 11.549960 0.426747 44 1 0 -0.973300 11.057945 4.870496 45 1 0 -0.280344 10.077082 6.175392 46 1 0 -0.495812 6.482831 3.648751 47 1 0 -2.271329 6.491206 3.599227 48 1 0 -1.345526 7.410960 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890315 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412414 3.864390 5.493189 2.824619 0.000000 6 N 5.910258 5.165142 6.057195 3.048399 1.349096 7 N 7.602416 5.281118 5.338796 4.407888 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031488 8.923523 10.065968 10 C 7.191938 5.809732 5.924088 3.986394 2.080445 11 C 6.560653 3.977836 5.030825 3.744489 1.345030 12 C 4.052734 3.006708 5.793418 2.422943 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744723 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299908 9.521808 4.943127 5.870293 18 C 2.541923 6.308949 8.757194 4.029345 5.287236 19 C 8.184715 11.505388 12.141614 7.890482 9.068963 20 C 3.980243 7.582666 9.428238 4.687316 5.980279 21 C 4.700863 8.666020 10.766705 6.000064 6.952083 22 C 6.075454 9.886862 11.544485 6.878649 7.853972 23 C 6.760070 10.151441 11.118276 6.680706 7.907177 24 C 6.290420 9.249843 9.827567 5.533096 7.067654 25 C 4.973107 7.935837 8.912303 4.403715 6.056800 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847050 3.620509 2.355493 4.945424 5.050490 30 C 6.924630 2.347068 3.613778 4.796094 4.634355 31 C 5.592080 1.355991 4.072803 3.683832 3.627740 32 H 7.984314 6.884015 6.540492 4.705182 3.122399 33 H 6.735183 3.359734 4.835479 4.234697 2.133798 34 H 4.082473 4.770199 5.746513 0.978423 3.226003 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211838 10.601493 6.004569 6.788781 37 H 4.427233 8.675060 11.297779 6.503506 7.195610 38 H 6.777359 10.748090 12.584941 7.897609 8.693806 39 H 7.115854 9.693482 9.665387 5.728349 7.407712 40 H 4.910987 7.321463 7.920174 3.569733 5.583946 41 H 6.562220 4.515097 2.593321 2.247237 3.692668 42 H 8.885881 4.508840 2.598926 5.990174 6.013273 43 H 7.365883 2.559652 4.513849 5.766150 5.371838 44 H 4.112572 2.312553 6.123378 3.364487 2.072793 45 H 3.470339 3.842728 6.736313 2.720304 2.045498 46 H 4.222264 4.647414 5.539231 2.601402 5.140878 47 H 3.518839 4.380668 6.627277 3.931908 5.938105 48 H 4.645733 3.477142 4.927389 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068409 11.139879 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826961 0.000000 11 C 2.203606 1.321642 5.615922 11.226375 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157243 10.328865 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984672 7.994715 2.304952 7.760335 7.305166 18 C 5.194358 7.310561 1.376132 6.856445 6.497377 19 C 8.138203 10.270225 6.471681 1.163244 8.984145 20 C 5.559810 7.790014 2.454844 5.389723 6.779431 21 C 6.445882 8.704070 3.724362 4.831495 7.628928 22 C 7.158512 9.412146 4.867716 3.508887 8.229660 23 C 7.090993 9.290986 5.075290 2.592341 8.059495 24 C 6.293145 8.437392 4.238790 3.509739 7.255662 25 C 5.477146 7.648054 2.858158 4.832670 6.575332 26 C 3.964580 4.233876 4.395560 11.256471 4.548122 27 C 4.295327 4.257516 5.159175 11.407780 4.599856 28 C 5.361566 4.785054 6.514159 12.717351 5.413772 29 C 6.062366 5.263818 7.187358 13.814383 6.108312 30 C 5.833136 5.240329 6.663798 13.698328 6.068678 31 C 4.854139 4.745709 5.331746 12.485014 5.339368 32 H 2.100447 2.150474 6.321508 9.521522 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231082 4.974767 1.877823 8.086144 4.341704 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847951 8.886481 3.348828 7.721686 8.157816 37 H 6.807896 9.029032 4.065804 5.637416 8.021762 38 H 7.978732 10.218773 5.828275 3.489238 9.021080 39 H 6.566758 8.585604 4.881135 3.491242 7.400344 40 H 5.096720 7.144570 2.510968 5.648938 6.162143 41 H 4.079313 4.321760 4.904913 10.593072 4.390201 42 H 7.000121 5.970290 8.263760 14.812606 6.916898 43 H 6.638024 5.933151 7.425974 14.616238 6.853799 44 H 3.261437 3.969498 4.054148 10.892013 4.124919 45 H 2.523506 4.200100 2.743277 9.134699 3.759601 46 H 5.587951 6.846485 2.960307 9.582364 6.570374 47 H 6.615420 7.835777 3.473629 10.542388 7.682449 48 H 6.030450 6.810520 4.158382 11.272827 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160556 4.732104 4.781803 3.914735 4.692340 18 C 6.613922 4.330552 4.227248 3.662228 4.346127 19 C 10.268398 8.882165 8.852261 8.889932 9.229544 20 C 7.312348 5.297712 5.226335 4.916486 5.464771 21 C 8.287074 6.321767 6.462865 6.129969 6.764718 22 C 9.156633 7.397730 7.523693 7.324266 7.872982 23 C 9.157507 7.596261 7.556288 7.515288 7.904202 24 C 8.284976 6.770654 6.533834 6.570068 6.832347 25 C 7.320065 5.580444 5.285002 5.210184 5.524695 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688570 28 C 4.182575 4.690995 3.804189 4.784424 4.698678 29 C 4.496914 5.048154 4.346782 5.135738 5.139443 30 C 4.208230 4.366492 3.844374 4.425791 4.667765 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522508 4.802873 5.820032 34 H 4.350572 2.660071 1.921381 2.476194 3.053748 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079447 5.685584 5.840668 4.953335 5.698098 37 H 8.528220 6.466926 6.754108 6.299298 7.053281 38 H 9.988647 8.252623 8.483749 8.258397 8.858910 39 H 8.540179 7.240215 6.881395 7.045741 7.166035 40 H 6.785535 5.114568 4.578953 4.582307 4.737118 41 H 3.852732 3.801177 2.722401 3.875239 3.838499 42 H 5.321140 6.093246 5.431090 6.189598 6.110982 43 H 4.874659 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193337 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982834 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717579 1.402858 26 C 3.850555 6.217558 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577051 8.976825 8.524916 12.813361 9.496713 30 C 5.864424 8.200838 7.933889 12.644178 9.045525 31 C 4.513502 6.829045 6.574371 11.408200 7.713343 32 H 6.750062 7.912174 7.014554 8.774503 7.084400 33 H 5.677943 7.566264 7.154219 11.183169 8.003301 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673415 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082795 4.954848 9.800178 6.064189 45 H 2.556703 3.870136 3.483911 8.044566 4.413733 46 H 2.756316 4.798899 4.170232 8.520042 5.051937 47 H 2.703364 4.533282 4.421760 9.433930 5.597709 48 H 3.435156 5.727177 5.397663 10.191037 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969130 9.001200 8.951522 7.851814 6.651567 27 C 8.629580 9.523760 9.272715 8.061651 6.992803 28 C 10.015885 10.908195 10.631945 9.400231 8.358339 29 C 10.781468 11.774892 11.625483 10.447693 9.322471 30 C 10.267536 11.364185 11.378695 10.293607 9.075451 31 C 8.911667 10.034849 10.111946 9.078064 7.825086 32 H 7.842159 8.271947 7.995012 7.246004 6.760615 33 H 9.008454 9.964272 10.021276 9.128903 8.081785 34 H 5.033257 5.923276 5.770245 4.663021 3.473501 35 H 6.797715 8.063963 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177814 8.955691 8.572884 7.310720 6.345546 42 H 11.860111 12.841122 12.662305 11.464761 10.363030 43 H 11.002494 12.152010 12.249439 11.209527 9.957841 44 H 7.009838 8.164825 8.485271 7.726516 6.497993 45 H 5.332675 6.430657 6.739301 6.041341 4.860192 46 H 6.416356 7.395328 7.257585 6.091044 4.863685 47 H 6.811940 7.961173 8.093213 7.110825 5.799063 48 H 7.819025 8.911514 8.890394 7.765935 6.489641 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422691 6.202819 6.990156 7.062978 33 H 3.023752 3.494102 3.862147 3.852097 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271917 8.291043 9.587809 10.018605 9.198270 37 H 8.272822 9.075222 10.448455 11.099834 10.460965 38 H 9.976799 10.542751 11.928111 12.766011 12.310994 39 H 8.078123 8.101679 9.384559 10.524631 10.513306 40 H 5.842188 6.070948 7.414472 8.425332 8.267203 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027120 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685964 4.787275 5.492698 5.259215 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665282 3.207410 3.967532 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969354 4.922946 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828066 8.716045 8.491593 5.176624 5.218849 37 H 9.081388 8.303368 9.184877 5.562239 6.814864 38 H 10.966960 9.020315 10.801457 6.945581 8.936778 39 H 9.376425 7.299127 9.407916 4.962581 8.061071 40 H 7.075007 6.415114 7.504588 2.705060 5.604126 41 H 3.371173 5.063763 4.074930 3.175281 4.530897 42 H 3.392059 7.749071 4.614315 6.934011 6.070670 43 H 2.137670 7.868338 3.948384 6.553170 4.571866 44 H 2.794452 5.162732 2.689581 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053845 46 H 4.260978 7.304634 6.152229 2.619820 3.063715 47 H 4.434543 8.526435 6.747286 3.867972 2.518158 48 H 3.081186 7.766450 5.620253 3.720715 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324946 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303758 4.963535 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734816 9.995708 7.248863 5.381745 42 H 11.086742 12.184367 13.836689 11.499559 9.446313 43 H 9.712740 11.112613 13.068042 11.481098 9.189810 44 H 5.968993 7.012521 8.966043 8.252789 6.073922 45 H 4.769158 5.426137 7.242948 6.626423 4.572953 46 H 5.815107 6.862372 8.426552 6.310634 3.969448 47 H 5.433240 7.012687 8.901423 7.516273 5.117763 48 H 6.732369 8.112310 9.908608 8.019872 5.635959 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506311 0.000000 45 H 4.540442 7.163626 6.065944 1.773425 0.000000 46 H 3.524192 6.456852 6.094370 4.759446 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190040 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595295550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051321277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3335 927. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000288 -0.000003081 -0.000001930 2 9 -0.000000521 -0.000001498 -0.000000873 3 9 0.000002200 0.000002855 0.000001381 4 8 0.000000653 0.000000800 0.000000436 5 7 -0.000002048 0.000000695 0.000001050 6 7 -0.000002330 0.000001399 0.000001369 7 7 -0.000002813 0.000002240 0.000002126 8 7 0.000000460 -0.000000963 -0.000000723 9 7 0.000000056 0.000001730 0.000001145 10 6 -0.000002741 0.000002349 0.000002138 11 6 -0.000002456 0.000001131 0.000001200 12 6 -0.000001354 -0.000000191 0.000000131 13 6 0.000000073 -0.000000179 -0.000000082 14 6 0.000000834 -0.000001181 -0.000001064 15 6 0.000002305 -0.000001120 -0.000001270 16 6 0.000000378 -0.000001716 -0.000001109 17 6 -0.000000369 -0.000002690 -0.000001638 18 6 -0.000000007 -0.000001486 -0.000000969 19 6 -0.000000006 0.000001245 0.000000752 20 6 -0.000000020 -0.000000784 -0.000000587 21 6 -0.000000784 -0.000001262 -0.000000611 22 6 -0.000000828 -0.000000571 -0.000000194 23 6 0.000000127 0.000000459 0.000000333 24 6 0.000000766 0.000000984 0.000000483 25 6 0.000000727 0.000000358 0.000000005 26 6 0.000000584 0.000000264 0.000000022 27 6 0.000001171 0.000001389 0.000000693 28 6 0.000001561 0.000001791 0.000000739 29 6 0.000001182 0.000001058 0.000000453 30 6 0.000000476 -0.000000053 -0.000000096 31 6 0.000000283 -0.000000438 -0.000000415 32 1 -0.000003036 0.000003050 0.000002695 33 1 -0.000002288 0.000000809 0.000001011 34 1 0.000000565 0.000000504 0.000000097 35 1 0.000000396 -0.000001973 -0.000001356 36 1 -0.000000780 -0.000003294 -0.000001999 37 1 -0.000001365 -0.000002118 -0.000001056 38 1 -0.000001334 -0.000000940 -0.000000298 39 1 0.000001357 0.000001846 0.000000890 40 1 0.000001331 0.000000653 0.000000160 41 1 0.000001513 0.000001973 0.000000960 42 1 0.000001463 0.000001389 0.000000570 43 1 0.000000220 -0.000000643 -0.000000462 44 1 -0.000001837 -0.000001035 -0.000000191 45 1 -0.000001727 -0.000000672 -0.000000087 46 1 0.000002786 -0.000000363 -0.000000846 47 1 0.000002799 -0.000001865 -0.000001837 48 1 0.000002668 -0.000000854 -0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001388 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 0.000000028 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= 3.27D-11 DEPred=-1.29D-11 R=-2.53D+00 Trust test=-2.53D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.40641549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92761 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 -0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 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-0.00000 -0.00000 0.03180 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000014 0.000004 NO Predicted change in Energy=-4.595343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981724 6.703364 2 9 0 -2.019125 10.795484 2.824707 3 9 0 2.458105 9.483319 0.049522 4 8 0 1.048858 8.394396 4.501523 5 7 0 1.084611 11.154928 5.098721 6 7 0 2.103598 10.869118 5.935405 7 7 0 2.711654 12.476437 4.463107 8 7 0 -0.528919 7.361618 6.475423 9 7 0 3.815435 4.270363 11.915544 10 6 0 3.051752 11.688490 5.515758 11 6 0 1.465384 12.105470 4.226604 12 6 0 -0.144990 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201969 14 6 0 -1.387789 8.320204 4.370315 15 6 0 -1.375315 7.097887 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201536 7.295840 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017121 4.742026 11.213144 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089561 6.420077 10.051924 22 6 0 0.857724 5.856841 10.892158 23 6 0 2.035655 5.320764 10.350529 24 6 0 2.253399 5.355784 8.965938 25 6 0 1.296617 5.918294 8.134726 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200296 9.326766 2.029628 28 6 0 1.345771 9.805285 0.735363 29 6 0 0.387842 10.604195 0.126931 30 6 0 -0.755479 10.928777 0.851345 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022044 11.722457 5.992464 33 1 0 0.811000 12.491640 3.458162 34 1 0 0.855568 7.946884 5.349864 35 1 0 -2.243422 8.954076 4.123289 36 1 0 -2.739603 7.103062 8.977558 37 1 0 -0.985861 6.854407 10.483508 38 1 0 0.697906 5.836672 11.965256 39 1 0 3.166200 4.940375 8.551268 40 1 0 1.456552 5.940834 7.062122 41 1 0 1.970596 8.710536 2.476548 42 1 0 0.536249 10.961488 -0.886376 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973296 11.057950 4.870498 45 1 0 -0.280340 10.077085 6.175392 46 1 0 -0.495814 6.482836 3.648751 47 1 0 -2.271332 6.491210 3.599232 48 1 0 -1.345532 7.410964 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890318 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412418 3.864391 5.493194 2.824617 0.000000 6 N 5.910259 5.165143 6.057205 3.048400 1.349096 7 N 7.602420 5.281120 5.338799 4.407882 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346032 9 N 9.345299 12.619929 13.031490 8.923525 10.065968 10 C 7.191941 5.809734 5.924098 3.986391 2.080445 11 C 6.560658 3.977837 5.030823 3.744482 1.345030 12 C 4.052738 3.006708 5.793420 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744720 3.804172 5.649428 2.945058 5.024435 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299911 9.521807 4.943128 5.870298 18 C 2.541923 6.308951 8.757194 4.029347 5.287239 19 C 8.184716 11.505390 12.141616 7.890483 9.068963 20 C 3.980243 7.582669 9.428238 4.687318 5.980280 21 C 4.700862 8.666029 10.766713 6.000074 6.952102 22 C 6.075454 9.886870 11.544493 6.878658 7.853987 23 C 6.760071 10.151443 11.118277 6.680707 7.907177 24 C 6.290422 9.249838 9.827560 5.533090 7.067638 25 C 4.973109 7.935832 8.912294 4.403706 6.056782 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602111 4.082693 1.345856 4.032708 4.574783 29 C 7.847051 3.620508 2.355493 4.945423 5.050494 30 C 6.924631 2.347068 3.613778 4.796094 4.634359 31 C 5.592082 1.355991 4.072803 3.683832 3.627742 32 H 7.984315 6.884017 6.540504 4.705181 3.122399 33 H 6.735190 3.359735 4.835471 4.234688 2.133798 34 H 4.082474 4.770199 5.746512 0.978423 3.226001 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211840 10.601492 6.004571 6.788786 37 H 4.427232 8.675076 11.297794 6.503521 7.195642 38 H 6.777358 10.748103 12.584954 7.897622 8.693831 39 H 7.115856 9.693472 9.665373 5.728336 7.407683 40 H 4.910990 7.321451 7.920156 3.569713 5.583911 41 H 6.562220 4.515097 2.593322 2.247236 3.692670 42 H 8.885881 4.508840 2.598926 5.990174 6.013277 43 H 7.365884 2.559652 4.513849 5.766150 5.371841 44 H 4.112577 2.312554 6.123381 3.364487 2.072794 45 H 3.470343 3.842728 6.736314 2.720303 2.045497 46 H 4.222263 4.647414 5.539223 2.601402 5.140876 47 H 3.518835 4.380670 6.627272 3.931908 5.938105 48 H 4.645731 3.477142 4.927385 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380604 0.000000 9 N 9.068408 11.139874 7.617361 0.000000 10 C 1.321541 1.358160 5.697718 9.826957 0.000000 11 C 2.203607 1.321642 5.615921 11.226372 2.086229 12 C 2.429331 3.594723 3.342534 9.958028 3.465685 13 C 3.269804 4.340612 2.936964 9.934408 4.233513 14 C 4.597417 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831416 3.157244 10.328867 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984674 7.994719 2.304952 7.760336 7.305169 18 C 5.194359 7.310562 1.376132 6.856446 6.497377 19 C 8.138201 10.270220 6.471682 1.163244 8.984141 20 C 5.559810 7.790014 2.454844 5.389724 6.779430 21 C 6.445901 8.704089 3.724365 4.831495 7.628947 22 C 7.158528 9.412162 4.867718 3.508887 8.229676 23 C 7.090992 9.290983 5.075290 2.592341 8.059491 24 C 6.293125 8.437368 4.238788 3.509740 7.255638 25 C 5.477124 7.648029 2.858156 4.832670 6.575307 26 C 3.964585 4.233876 4.395560 11.256472 4.548125 27 C 4.295334 4.257517 5.159175 11.407782 4.599862 28 C 5.361574 4.785057 6.514159 12.717353 5.413780 29 C 6.062374 5.263822 7.187358 13.814385 6.108320 30 C 5.833142 5.240333 6.663799 13.698330 6.068684 31 C 4.854142 4.745711 5.331747 12.485016 5.339372 32 H 2.100447 2.150474 6.321506 9.521516 1.081604 33 H 3.231117 2.150031 6.100522 12.171414 3.146382 34 H 3.231082 4.974761 1.877824 8.086146 4.341701 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847954 8.886486 3.348829 7.721688 8.157819 37 H 6.807930 9.029068 4.065809 5.637416 8.021797 38 H 7.978759 10.218801 5.828278 3.489238 9.021109 39 H 6.566724 8.585563 4.881133 3.491243 7.400303 40 H 5.096679 7.144527 2.510964 5.648938 6.162098 41 H 4.079321 4.321758 4.904912 10.593074 4.390206 42 H 7.000129 5.970295 8.263760 14.812608 6.916907 43 H 6.638028 5.933155 7.425975 14.616240 6.853804 44 H 3.261435 3.969500 4.054150 10.892014 4.124919 45 H 2.523504 4.200100 2.743278 9.134700 3.759599 46 H 5.587951 6.846480 2.960309 9.582368 6.570372 47 H 6.615421 7.835775 3.473628 10.542388 7.682449 48 H 6.030454 6.810519 4.158383 11.272831 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501838 2.481117 17 C 7.160561 4.732108 4.781805 3.914735 4.692338 18 C 6.613924 4.330556 4.227250 3.662228 4.346127 19 C 10.268395 8.882167 8.852263 8.889933 9.229546 20 C 7.312349 5.297715 5.226337 4.916487 5.464771 21 C 8.287092 6.321783 6.462875 6.129972 6.764716 22 C 9.156649 7.397743 7.523701 7.324269 7.872981 23 C 9.157505 7.596263 7.556290 7.515289 7.904204 24 C 8.284957 6.770644 6.533828 6.570067 6.832351 25 C 7.320044 5.580432 5.284994 5.210182 5.524700 26 C 3.187387 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558089 2.529177 3.631827 3.688566 28 C 4.182574 4.690997 3.804189 4.784422 4.698674 29 C 4.496915 5.048156 4.346782 5.135736 5.139439 30 C 4.208231 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802871 5.820027 34 H 4.350567 2.660070 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079454 5.685589 5.840670 4.953335 5.698095 37 H 8.528254 6.466953 6.754124 6.299304 7.053277 38 H 9.988673 8.252643 8.483762 8.258401 8.858908 39 H 8.540145 7.240196 6.881383 7.045738 7.166041 40 H 6.785497 5.114543 4.578936 4.582304 4.737126 41 H 3.852728 3.801178 2.722401 3.875237 3.838495 42 H 5.321142 6.093248 5.431090 6.189596 6.110978 43 H 4.874661 5.049288 4.694473 5.099544 5.381282 44 H 2.731128 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982828 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976826 8.524917 12.813363 9.496714 30 C 5.864424 8.200840 7.933890 12.644180 9.045526 31 C 4.513503 6.829047 6.574373 11.408201 7.713345 32 H 6.750061 7.912175 7.014553 8.774497 7.084398 33 H 5.677944 7.566271 7.154222 11.183168 8.003302 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747035 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644922 10.048372 9.604958 13.828768 10.569448 43 H 6.509403 8.763865 8.638428 13.543823 9.826005 44 H 3.362194 5.082800 4.954851 9.800179 6.064192 45 H 2.556705 3.870142 3.483915 8.044567 4.413736 46 H 2.756316 4.798899 4.170233 8.520046 5.051939 47 H 2.703363 4.533277 4.421757 9.433930 5.597707 48 H 3.435156 5.727176 5.397663 10.191040 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969139 9.001209 8.951524 7.851808 6.651560 27 C 8.629589 9.523769 9.272716 8.061645 6.992795 28 C 10.015894 10.908203 10.631947 9.400224 8.358331 29 C 10.781477 11.774900 11.625485 10.447687 9.322463 30 C 10.267545 11.364193 11.378697 10.293601 9.075444 31 C 8.911677 10.034858 10.111948 9.078058 7.825080 32 H 7.842177 8.271963 7.995007 7.245976 6.760588 33 H 9.008473 9.964288 10.021275 9.128885 8.081767 34 H 5.033267 5.923284 5.770247 4.663015 3.473493 35 H 6.797719 8.063966 8.383912 7.524649 6.151380 36 H 2.939975 4.261398 5.278705 5.289913 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177822 8.955699 8.572885 7.310712 6.345537 42 H 11.860121 12.841130 12.662307 11.464755 10.363023 43 H 11.002503 12.152018 12.249441 11.209521 9.957835 44 H 7.009853 8.164837 8.485272 7.726506 6.497982 45 H 5.332692 6.430671 6.739302 6.041330 4.860178 46 H 6.416355 7.395328 7.257588 6.091050 4.863691 47 H 6.811932 7.961167 8.093213 7.110831 5.799069 48 H 7.819024 8.911515 8.890397 7.765939 6.489645 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422699 6.202830 6.990165 7.062985 33 H 3.023746 3.494093 3.862139 3.852092 3.419341 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272838 9.075237 10.448470 11.099850 10.460982 38 H 9.976811 10.542763 11.928124 12.766024 12.311007 39 H 8.078111 8.101666 9.384545 10.524618 10.513294 40 H 5.842172 6.070931 7.414455 8.425317 8.267189 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973920 4.903732 4.955807 4.027123 45 H 3.453105 4.465716 5.684368 6.108044 5.412635 46 H 3.330246 3.685958 4.787268 5.492692 5.259211 47 H 4.009712 4.749340 5.680517 6.003726 5.435135 48 H 2.665281 3.207408 3.967528 4.284912 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375218 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969352 4.922939 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828068 8.716047 8.491601 5.176625 5.218848 37 H 9.081405 8.303403 9.184911 5.562253 6.814870 38 H 10.966973 9.020344 10.801483 6.945593 8.936782 39 H 9.376414 7.299081 9.407885 4.962570 8.061067 40 H 7.074993 6.415066 7.504553 2.705040 5.604121 41 H 3.371173 5.063770 4.074921 3.175280 4.530896 42 H 3.392059 7.749082 4.614311 6.934010 6.070669 43 H 2.137670 7.868345 3.948384 6.553170 4.571866 44 H 2.794455 5.162732 2.689585 3.640505 2.568624 45 H 4.095214 4.609905 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152220 2.619820 3.063714 47 H 4.434543 8.526434 6.747283 3.867971 2.518159 48 H 3.081185 7.766453 5.620248 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324935 0.000000 38 H 4.727214 2.463013 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756825 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734830 9.995720 7.248848 5.381726 42 H 11.086742 12.184383 13.836702 11.499546 9.446298 43 H 9.712742 11.112629 13.068055 11.481086 9.189797 44 H 5.968997 7.012547 8.966062 8.252771 6.073900 45 H 4.769164 5.426166 7.242969 6.626403 4.572927 46 H 5.815106 6.862369 8.426551 6.310643 3.969459 47 H 5.433235 7.012675 8.901413 7.516283 5.117777 48 H 6.732366 8.112309 9.908608 8.019878 5.635966 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952279 4.506313 0.000000 45 H 4.540443 7.163627 6.065945 1.773424 0.000000 46 H 3.524186 6.456846 6.094367 4.759446 4.398747 47 H 4.917293 6.927234 6.016207 4.914889 4.843465 48 H 3.562543 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593931164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049956957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1095 307. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1358 730. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000200 -0.000003106 -0.000001982 2 9 -0.000000458 -0.000001527 -0.000000874 3 9 0.000002204 0.000002863 0.000001366 4 8 0.000000646 0.000000785 0.000000349 5 7 -0.000002066 0.000000696 0.000000858 6 7 -0.000002265 0.000001451 0.000001484 7 7 -0.000002828 0.000002206 0.000002090 8 7 0.000000416 -0.000000920 -0.000000692 9 7 0.000000007 0.000001781 0.000001098 10 6 -0.000002739 0.000002336 0.000002080 11 6 -0.000002351 0.000001275 0.000001391 12 6 -0.000001478 -0.000000436 0.000000066 13 6 0.000000179 -0.000000104 -0.000000130 14 6 0.000000763 -0.000001313 -0.000000977 15 6 0.000002374 -0.000001057 -0.000001204 16 6 0.000000367 -0.000001624 -0.000001191 17 6 -0.000000414 -0.000002664 -0.000001664 18 6 -0.000000005 -0.000001501 -0.000000959 19 6 0.000000208 0.000001082 0.000000930 20 6 -0.000000004 -0.000000821 -0.000000471 21 6 -0.000000766 -0.000001215 -0.000000703 22 6 -0.000000801 -0.000000550 -0.000000197 23 6 -0.000000092 0.000000585 0.000000294 24 6 0.000000765 0.000000972 0.000000347 25 6 0.000000704 0.000000309 0.000000045 26 6 0.000000509 0.000000289 0.000000083 27 6 0.000001265 0.000001408 0.000000604 28 6 0.000001526 0.000001767 0.000000853 29 6 0.000001207 0.000001073 0.000000416 30 6 0.000000533 -0.000000053 -0.000000177 31 6 0.000000163 -0.000000420 -0.000000277 32 1 -0.000003051 0.000003067 0.000002664 33 1 -0.000002292 0.000000786 0.000001037 34 1 0.000000561 0.000000446 0.000000227 35 1 0.000000365 -0.000001947 -0.000001360 36 1 -0.000000724 -0.000003321 -0.000001991 37 1 -0.000001362 -0.000002080 -0.000001056 38 1 -0.000001311 -0.000000926 -0.000000293 39 1 0.000001360 0.000001810 0.000000903 40 1 0.000001317 0.000000642 0.000000127 41 1 0.000001504 0.000001978 0.000000945 42 1 0.000001451 0.000001390 0.000000585 43 1 0.000000212 -0.000000643 -0.000000470 44 1 -0.000001856 -0.000000994 -0.000000279 45 1 -0.000001738 -0.000000661 -0.000000027 46 1 0.000002754 -0.000000369 -0.000000860 47 1 0.000002778 -0.000001890 -0.000001852 48 1 0.000002667 -0.000000857 -0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001387 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 0.000000033 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= -4.09D-11 DEPred=-4.60D-12 R= 8.91D+00 Trust test= 8.91D+00 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.18971147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 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 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.578791D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981724 6.703363 2 9 0 -2.019127 10.795476 2.824705 3 9 0 2.458116 9.483334 0.049529 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084605 11.154928 5.098722 6 7 0 2.103594 10.869117 5.935402 7 7 0 2.711641 12.476447 4.463114 8 7 0 -0.528919 7.361613 6.475420 9 7 0 3.815434 4.270360 11.915542 10 6 0 3.051745 11.688495 5.515758 11 6 0 1.465372 12.105477 4.226611 12 6 0 -0.144994 10.402893 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387788 8.320199 4.370312 15 6 0 -1.375310 7.097881 3.445198 16 6 0 -1.519083 7.872599 5.797875 17 6 0 -2.201534 7.295843 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742023 11.213142 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089545 6.420108 10.051925 22 6 0 0.857739 5.856871 10.892159 23 6 0 2.035655 5.320762 10.350527 24 6 0 2.253383 5.355751 8.965933 25 6 0 1.296602 5.918262 8.134721 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200301 9.326771 2.029631 28 6 0 1.345778 9.805294 0.735367 29 6 0 0.387848 10.604202 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898597 10.448953 2.144233 32 1 0 4.022038 11.722463 5.992462 33 1 0 0.810984 12.491649 3.458174 34 1 0 0.855568 7.946880 5.349864 35 1 0 -2.243422 8.954068 4.123285 36 1 0 -2.739599 7.103066 8.977559 37 1 0 -0.985833 6.854463 10.483510 38 1 0 0.697934 5.836726 11.965260 39 1 0 3.166172 4.940317 8.551261 40 1 0 1.456525 5.940780 7.062115 41 1 0 1.970602 8.710543 2.476552 42 1 0 0.536257 10.961498 -0.886371 43 1 0 -1.537081 11.549959 0.426747 44 1 0 -0.973302 11.057944 4.870496 45 1 0 -0.280345 10.077081 6.175392 46 1 0 -0.495810 6.482830 3.648751 47 1 0 -2.271327 6.491204 3.599226 48 1 0 -1.345524 7.410958 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412411 3.864391 5.493188 2.824619 0.000000 6 N 5.910255 5.165142 6.057193 3.048398 1.349096 7 N 7.602413 5.281119 5.338795 4.407889 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031488 8.923523 10.065969 10 C 7.191936 5.809733 5.924086 3.986394 2.080445 11 C 6.560650 3.977836 5.030824 3.744490 1.345030 12 C 4.052731 3.006708 5.793417 2.422943 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744724 3.804171 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299907 9.521808 4.943126 5.870290 18 C 2.541923 6.308948 8.757194 4.029345 5.287235 19 C 8.184715 11.505388 12.141614 7.890482 9.068963 20 C 3.980243 7.582666 9.428238 4.687315 5.980278 21 C 4.700863 8.666017 10.766702 6.000061 6.952077 22 C 6.075454 9.886860 11.544483 6.878646 7.853966 23 C 6.760070 10.151441 11.118275 6.680705 7.907176 24 C 6.290420 9.249845 9.827569 5.533098 7.067659 25 C 4.973107 7.935839 8.912305 4.403718 6.056806 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574778 29 C 7.847050 3.620508 2.355493 4.945424 5.050490 30 C 6.924630 2.347068 3.613778 4.796094 4.634355 31 C 5.592079 1.355991 4.072803 3.683832 3.627740 32 H 7.984311 6.884015 6.540489 4.705182 3.122399 33 H 6.735180 3.359734 4.835480 4.234698 2.133798 34 H 4.082472 4.770200 5.746513 0.978423 3.226004 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211836 10.601493 6.004568 6.788777 37 H 4.427233 8.675055 11.297775 6.503501 7.195599 38 H 6.777359 10.748087 12.584937 7.897606 8.693798 39 H 7.115854 9.693485 9.665392 5.728354 7.407721 40 H 4.910986 7.321467 7.920179 3.569740 5.583957 41 H 6.562220 4.515097 2.593322 2.247236 3.692667 42 H 8.885881 4.508840 2.598926 5.990174 6.013272 43 H 7.365882 2.559652 4.513849 5.766150 5.371838 44 H 4.112569 2.312553 6.123377 3.364487 2.072793 45 H 3.470336 3.842728 6.736312 2.720304 2.045498 46 H 4.222266 4.647414 5.539233 2.601402 5.140878 47 H 3.518842 4.380667 6.627278 3.931908 5.938105 48 H 4.645735 3.477142 4.927390 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380607 0.000000 9 N 9.068410 11.139880 7.617360 0.000000 10 C 1.321541 1.358160 5.697721 9.826962 0.000000 11 C 2.203606 1.321642 5.615923 11.226375 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157242 10.328864 6.705205 16 C 4.703384 6.393437 1.304071 8.880262 5.960966 17 C 5.984669 7.994712 2.304952 7.760335 7.305163 18 C 5.194357 7.310560 1.376132 6.856445 6.497375 19 C 8.138203 10.270226 6.471681 1.163244 8.984145 20 C 5.559809 7.790014 2.454844 5.389723 6.779430 21 C 6.445875 8.704063 3.724362 4.831496 7.628920 22 C 7.158506 9.412140 4.867715 3.508887 8.229653 23 C 7.090993 9.290987 5.075289 2.592341 8.059495 24 C 6.293151 8.437399 4.238790 3.509740 7.255669 25 C 5.477153 7.648060 2.858158 4.832671 6.575339 26 C 3.964579 4.233876 4.395560 11.256471 4.548122 27 C 4.295325 4.257516 5.159176 11.407780 4.599855 28 C 5.361564 4.785053 6.514160 12.717350 5.413770 29 C 6.062365 5.263817 7.187358 13.814382 6.108311 30 C 5.833136 5.240329 6.663798 13.698328 6.068677 31 C 4.854138 4.745710 5.331746 12.485014 5.339368 32 H 2.100447 2.150474 6.321509 9.521523 1.081604 33 H 3.231117 2.150031 6.100524 12.171417 3.146382 34 H 3.231082 4.974768 1.877823 8.086144 4.341704 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847947 8.886477 3.348828 7.721686 8.157812 37 H 6.807884 9.029019 4.065803 5.637417 8.021749 38 H 7.978723 10.218763 5.828275 3.489238 9.021070 39 H 6.566769 8.585616 4.881136 3.491242 7.400357 40 H 5.096733 7.144584 2.510969 5.648939 6.162157 41 H 4.079311 4.321760 4.904913 10.593071 4.390199 42 H 7.000119 5.970289 8.263761 14.812606 6.916897 43 H 6.638023 5.933151 7.425974 14.616238 6.853798 44 H 3.261437 3.969498 4.054149 10.892013 4.124919 45 H 2.523506 4.200100 2.743278 9.134699 3.759601 46 H 5.587950 6.846486 2.960307 9.582363 6.570374 47 H 6.615420 7.835778 3.473628 10.542387 7.682450 48 H 6.030450 6.810521 4.158381 11.272827 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160553 4.732101 4.781802 3.914735 4.692341 18 C 6.613921 4.330551 4.227247 3.662228 4.346128 19 C 10.268398 8.882165 8.852261 8.889932 9.229544 20 C 7.312348 5.297711 5.226335 4.916486 5.464770 21 C 8.287067 6.321762 6.462862 6.129968 6.764718 22 C 9.156628 7.397726 7.523690 7.324265 7.872982 23 C 9.157507 7.596261 7.556288 7.515288 7.904202 24 C 8.284982 6.770658 6.533836 6.570069 6.832345 25 C 7.320071 5.580448 5.285004 5.210185 5.524694 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688571 28 C 4.182575 4.690994 3.804189 4.784424 4.698679 29 C 4.496914 5.048153 4.346782 5.135738 5.139444 30 C 4.208230 4.366491 3.844374 4.425791 4.667766 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593404 7.550276 33 H 1.080671 2.848672 3.522509 4.802873 5.820033 34 H 4.350573 2.660071 1.921381 2.476194 3.053747 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079444 5.685581 5.840667 4.953336 5.698099 37 H 8.528208 6.466917 6.754103 6.299297 7.053282 38 H 9.988638 8.252617 8.483745 8.258396 8.858911 39 H 8.540189 7.240222 6.881399 7.045742 7.166033 40 H 6.785547 5.114576 4.578958 4.582309 4.737116 41 H 3.852732 3.801176 2.722401 3.875239 3.838500 42 H 5.321140 6.093246 5.431090 6.189598 6.110983 43 H 4.874659 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193337 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877231 11.756440 8.695975 29 C 6.577051 8.976825 8.524915 12.813361 9.496712 30 C 5.864424 8.200838 7.933888 12.644178 9.045524 31 C 4.513502 6.829044 6.574370 11.408200 7.713342 32 H 6.750062 7.912171 7.014552 8.774503 7.084399 33 H 5.677943 7.566262 7.154218 11.183170 8.003300 34 H 2.417685 4.136963 3.113550 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747041 2.727876 4.584583 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673416 3.409659 40 H 3.766228 4.026578 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763863 8.638425 13.543821 9.826003 44 H 3.362191 5.082793 4.954847 9.800178 6.064189 45 H 2.556703 3.870133 3.483910 8.044566 4.413732 46 H 2.756316 4.798900 4.170232 8.520042 5.051937 47 H 2.703365 4.533284 4.421760 9.433930 5.597709 48 H 3.435156 5.727179 5.397663 10.191036 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969127 9.001198 8.951522 7.851817 6.651569 27 C 8.629577 9.523758 9.272714 8.061654 6.992805 28 C 10.015882 10.908192 10.631945 9.400233 8.358341 29 C 10.781465 11.774889 11.625483 10.447696 9.322473 30 C 10.267533 11.364182 11.378695 10.293609 9.075453 31 C 8.911665 10.034847 10.111946 9.078066 7.825088 32 H 7.842151 8.271940 7.995013 7.246012 6.760623 33 H 9.008448 9.964267 10.021276 9.128908 8.081791 34 H 5.033255 5.923274 5.770245 4.663023 3.473504 35 H 6.797714 8.063963 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177811 8.955689 8.572884 7.310722 6.345548 42 H 11.860109 12.841119 12.662305 11.464763 10.363033 43 H 11.002491 12.152007 12.249439 11.209529 9.957843 44 H 7.009833 8.164821 8.485270 7.726519 6.497996 45 H 5.332670 6.430653 6.739301 6.041345 4.860196 46 H 6.416356 7.395329 7.257584 6.091042 4.863682 47 H 6.811942 7.961175 8.093213 7.110823 5.799060 48 H 7.819025 8.911514 8.890394 7.765934 6.489640 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515593 5.422689 6.202817 6.990154 7.062977 33 H 3.023754 3.494103 3.862147 3.852098 3.419344 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272817 9.075217 10.448450 11.099829 10.460960 38 H 9.976795 10.542747 11.928106 12.766007 12.310990 39 H 8.078127 8.101684 9.384563 10.524635 10.513310 40 H 5.842193 6.070954 7.414477 8.425337 8.267208 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903728 4.955803 4.027120 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330250 3.685965 4.787276 5.492699 5.259216 47 H 4.009713 4.749344 5.680522 6.003729 5.435137 48 H 2.665282 3.207411 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969354 4.922947 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828065 8.716041 8.491589 5.176623 5.218849 37 H 9.081383 8.303355 9.184866 5.562234 6.814862 38 H 10.966956 9.020304 10.801449 6.945578 8.936776 39 H 9.376429 7.299141 9.407926 4.962585 8.061072 40 H 7.075012 6.415128 7.504599 2.705067 5.604127 41 H 3.371173 5.063761 4.074931 3.175280 4.530898 42 H 3.392059 7.749069 4.614315 6.934011 6.070670 43 H 2.137670 7.868338 3.948384 6.553170 4.571866 44 H 2.794452 5.162732 2.689580 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053845 46 H 4.260979 7.304634 6.152230 2.619819 3.063715 47 H 4.434543 8.526435 6.747287 3.867972 2.518158 48 H 3.081186 7.766450 5.620255 3.720714 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324949 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303757 4.963536 4.307103 0.000000 40 H 4.756816 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734811 9.995704 7.248867 5.381752 42 H 11.086742 12.184362 13.836684 11.499563 9.446318 43 H 9.712739 11.112608 13.068038 11.481102 9.189814 44 H 5.968990 7.012513 8.966037 8.252795 6.073929 45 H 4.769155 5.426127 7.242942 6.626430 4.572962 46 H 5.815108 6.862373 8.426553 6.310631 3.969444 47 H 5.433243 7.012690 8.901426 7.516269 5.117758 48 H 6.732370 8.112310 9.908609 8.019870 5.635957 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952276 4.506311 0.000000 45 H 4.540442 7.163625 6.065944 1.773425 0.000000 46 H 3.524194 6.456853 6.094371 4.759446 4.398747 47 H 4.917298 6.927238 6.016207 4.914887 4.843465 48 H 3.562546 5.190042 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595739683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051765379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2432 95. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000272 -0.000003076 -0.000001944 2 9 -0.000000498 -0.000001504 -0.000000883 3 9 0.000002205 0.000002852 0.000001377 4 8 0.000000668 0.000000810 0.000000426 5 7 -0.000002048 0.000000775 0.000000988 6 7 -0.000002289 0.000001380 0.000001422 7 7 -0.000002876 0.000002253 0.000002076 8 7 0.000000430 -0.000000954 -0.000000716 9 7 0.000000089 0.000001713 0.000001174 10 6 -0.000002746 0.000002319 0.000002160 11 6 -0.000002423 0.000001127 0.000001207 12 6 -0.000001381 -0.000000236 0.000000106 13 6 0.000000066 -0.000000159 -0.000000094 14 6 0.000000826 -0.000001195 -0.000001039 15 6 0.000002308 -0.000001120 -0.000001267 16 6 0.000000367 -0.000001701 -0.000001137 17 6 -0.000000322 -0.000002698 -0.000001650 18 6 -0.000000025 -0.000001493 -0.000000927 19 6 -0.000000112 0.000001304 0.000000655 20 6 -0.000000035 -0.000000773 -0.000000613 21 6 -0.000000730 -0.000001285 -0.000000586 22 6 -0.000000753 -0.000000601 -0.000000216 23 6 0.000000099 0.000000475 0.000000341 24 6 0.000000757 0.000000977 0.000000545 25 6 0.000000752 0.000000333 0.000000053 26 6 0.000000595 0.000000256 0.000000031 27 6 0.000001189 0.000001386 0.000000680 28 6 0.000001538 0.000001795 0.000000755 29 6 0.000001201 0.000001051 0.000000441 30 6 0.000000482 -0.000000050 -0.000000110 31 6 0.000000231 -0.000000420 -0.000000383 32 1 -0.000003032 0.000003055 0.000002692 33 1 -0.000002264 0.000000800 0.000001040 34 1 0.000000560 0.000000488 0.000000116 35 1 0.000000394 -0.000001970 -0.000001357 36 1 -0.000000782 -0.000003297 -0.000001997 37 1 -0.000001384 -0.000002113 -0.000001050 38 1 -0.000001336 -0.000000942 -0.000000331 39 1 0.000001341 0.000001859 0.000000895 40 1 0.000001336 0.000000659 0.000000142 41 1 0.000001512 0.000001973 0.000000957 42 1 0.000001460 0.000001388 0.000000576 43 1 0.000000218 -0.000000643 -0.000000461 44 1 -0.000001839 -0.000001033 -0.000000194 45 1 -0.000001727 -0.000000682 -0.000000067 46 1 0.000002785 -0.000000365 -0.000000847 47 1 0.000002800 -0.000001864 -0.000001837 48 1 0.000002668 -0.000000853 -0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001388 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 0.000000028 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= 6.37D-11 DEPred=-7.58D-12 R=-8.40D+00 Trust test=-8.40D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.58246225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-5.563841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981726 6.703365 2 9 0 -2.019126 10.795482 2.824707 3 9 0 2.458107 9.483321 0.049523 4 8 0 1.048858 8.394396 4.501523 5 7 0 1.084610 11.154929 5.098721 6 7 0 2.103597 10.869120 5.935404 7 7 0 2.711650 12.476440 4.463107 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270360 11.915543 10 6 0 3.051750 11.688493 5.515757 11 6 0 1.465381 12.105472 4.226604 12 6 0 -0.144990 10.402897 5.142850 13 6 0 -0.085087 9.167214 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375314 7.097885 3.445201 16 6 0 -1.519083 7.872604 5.797877 17 6 0 -2.201535 7.295842 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742023 11.213144 20 6 0 0.112478 6.452949 8.663845 21 6 0 -0.089559 6.420081 10.051925 22 6 0 0.857726 5.856844 10.892158 23 6 0 2.035655 5.320762 10.350529 24 6 0 2.253396 5.355778 8.965937 25 6 0 1.296615 5.918288 8.134725 26 6 0 0.059697 9.645614 2.766267 27 6 0 1.200297 9.326767 2.029629 28 6 0 1.345772 9.805286 0.735363 29 6 0 0.387843 10.604195 0.126931 30 6 0 -0.755478 10.928777 0.851345 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022042 11.722461 5.992462 33 1 0 0.810995 12.491641 3.458163 34 1 0 0.855568 7.946883 5.349865 35 1 0 -2.243422 8.954074 4.123288 36 1 0 -2.739602 7.103065 8.977559 37 1 0 -0.985857 6.854415 10.483509 38 1 0 0.697910 5.836679 11.965257 39 1 0 3.166195 4.940364 8.551267 40 1 0 1.456548 5.940825 7.062121 41 1 0 1.970597 8.710537 2.476549 42 1 0 0.536251 10.961489 -0.886375 43 1 0 -1.537082 11.549959 0.426746 44 1 0 -0.973298 11.057949 4.870498 45 1 0 -0.280340 10.077085 6.175392 46 1 0 -0.495813 6.482835 3.648751 47 1 0 -2.271330 6.491209 3.599231 48 1 0 -1.345530 7.410963 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412416 3.864390 5.493193 2.824618 0.000000 6 N 5.910258 5.165143 6.057203 3.048400 1.349096 7 N 7.602418 5.281119 5.338798 4.407884 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619929 13.031490 8.923525 10.065971 10 C 7.191939 5.809733 5.924096 3.986392 2.080445 11 C 6.560655 3.977835 5.030823 3.744483 1.345030 12 C 4.052736 3.006708 5.793420 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744722 3.804172 5.649429 2.945058 5.024435 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299910 9.521807 4.943128 5.870296 18 C 2.541923 6.308951 8.757194 4.029347 5.287239 19 C 8.184716 11.505390 12.141616 7.890483 9.068965 20 C 3.980243 7.582668 9.428238 4.687317 5.980281 21 C 4.700862 8.666028 10.766712 6.000072 6.952099 22 C 6.075454 9.886869 11.544492 6.878656 7.853986 23 C 6.760071 10.151443 11.118277 6.680708 7.907179 24 C 6.290421 9.249839 9.827561 5.533091 7.067643 25 C 4.973108 7.935833 8.912296 4.403708 6.056788 26 C 5.254106 2.376366 3.627589 2.356926 2.961219 27 C 6.423440 3.626838 2.351045 2.646226 3.574197 28 C 7.602111 4.082693 1.345856 4.032708 4.574782 29 C 7.847050 3.620508 2.355493 4.945423 5.050493 30 C 6.924631 2.347068 3.613778 4.796094 4.634358 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984314 6.884015 6.540502 4.705182 3.122399 33 H 6.735186 3.359733 4.835472 4.234690 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226002 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788784 37 H 4.427232 8.675073 11.297791 6.503518 7.195637 38 H 6.777358 10.748101 12.584952 7.897620 8.693828 39 H 7.115856 9.693474 9.665376 5.728339 7.407691 40 H 4.910989 7.321453 7.920160 3.569717 5.583920 41 H 6.562219 4.515097 2.593322 2.247236 3.692670 42 H 8.885880 4.508840 2.598926 5.990174 6.013276 43 H 7.365883 2.559652 4.513849 5.766150 5.371840 44 H 4.112574 2.312554 6.123381 3.364487 2.072794 45 H 3.470341 3.842728 6.736314 2.720303 2.045497 46 H 4.222264 4.647414 5.539224 2.601402 5.140876 47 H 3.518837 4.380670 6.627273 3.931908 5.938105 48 H 4.645732 3.477142 4.927385 3.335228 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380605 0.000000 9 N 9.068411 11.139879 7.617361 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203607 1.321642 5.615922 11.226376 2.086229 12 C 2.429331 3.594722 3.342534 9.958029 3.465685 13 C 3.269804 4.340612 2.936964 9.934408 4.233513 14 C 4.597417 5.838520 2.467392 10.020241 5.689193 15 C 5.703169 6.831417 3.157243 10.328866 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960967 17 C 5.984673 7.994718 2.304952 7.760336 7.305168 18 C 5.194360 7.310563 1.376132 6.856446 6.497378 19 C 8.138205 10.270225 6.471682 1.163244 8.984145 20 C 5.559812 7.790015 2.454844 5.389724 6.779432 21 C 6.445899 8.704087 3.724364 4.831495 7.628945 22 C 7.158527 9.412162 4.867717 3.508887 8.229676 23 C 7.090995 9.290987 5.075290 2.592341 8.059496 24 C 6.293132 8.437376 4.238788 3.509740 7.255646 25 C 5.477131 7.648037 2.858156 4.832671 6.575315 26 C 3.964584 4.233875 4.395561 11.256473 4.548124 27 C 4.295332 4.257516 5.159175 11.407782 4.599861 28 C 5.361572 4.785056 6.514159 12.717353 5.413778 29 C 6.062372 5.263820 7.187358 13.814385 6.108318 30 C 5.833140 5.240331 6.663799 13.698330 6.068682 31 C 4.854141 4.745710 5.331747 12.485017 5.339370 32 H 2.100447 2.150474 6.321508 9.521522 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231083 4.974763 1.877824 8.086146 4.341703 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847952 8.886484 3.348829 7.721688 8.157818 37 H 6.807924 9.029062 4.065808 5.637416 8.021792 38 H 7.978756 10.218798 5.828278 3.489238 9.021106 39 H 6.566734 8.585575 4.881133 3.491243 7.400315 40 H 5.096690 7.144538 2.510965 5.648938 6.162110 41 H 4.079319 4.321759 4.904912 10.593074 4.390205 42 H 7.000127 5.970293 8.263761 14.812608 6.916905 43 H 6.638027 5.933153 7.425975 14.616240 6.853802 44 H 3.261436 3.969500 4.054150 10.892015 4.124919 45 H 2.523504 4.200100 2.743278 9.134701 3.759599 46 H 5.587952 6.846481 2.960308 9.582366 6.570372 47 H 6.615421 7.835775 3.473627 10.542386 7.682449 48 H 6.030453 6.810519 4.158382 11.272830 6.881266 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501838 2.481118 17 C 7.160559 4.732106 4.781804 3.914735 4.692339 18 C 6.613924 4.330555 4.227250 3.662228 4.346127 19 C 10.268398 8.882168 8.852263 8.889933 9.229545 20 C 7.312350 5.297715 5.226337 4.916487 5.464770 21 C 8.287090 6.321780 6.462873 6.129972 6.764716 22 C 9.156648 7.397741 7.523700 7.324269 7.872980 23 C 9.157508 7.596264 7.556290 7.515289 7.904203 24 C 8.284963 6.770647 6.533830 6.570067 6.832350 25 C 7.320050 5.580435 5.284996 5.210183 5.524698 26 C 3.187387 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558089 2.529177 3.631827 3.688567 28 C 4.182573 4.690996 3.804189 4.784422 4.698675 29 C 4.496914 5.048155 4.346782 5.135736 5.139440 30 C 4.208230 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802870 5.820027 34 H 4.350568 2.660071 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079451 5.685587 5.840669 4.953335 5.698096 37 H 8.528248 6.466948 6.754121 6.299303 7.053278 38 H 9.988670 8.252640 8.483760 8.258400 8.858908 39 H 8.540154 7.240201 6.881386 7.045739 7.166039 40 H 6.785507 5.114549 4.578940 4.582304 4.737124 41 H 3.852729 3.801178 2.722401 3.875237 3.838496 42 H 5.321141 6.093248 5.431090 6.189596 6.110979 43 H 4.874659 5.049288 4.694473 5.099544 5.381283 44 H 2.731128 1.090579 2.193337 2.813758 4.227906 45 H 3.310540 1.091154 2.181831 2.751614 4.186710 46 H 5.982829 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717020 3.032364 2.500799 3.716956 1.403091 22 C 5.971951 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760358 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644180 9.045526 31 C 4.513503 6.829046 6.574372 11.408202 7.713344 32 H 6.750062 7.912175 7.014555 8.774503 7.084401 33 H 5.677943 7.566269 7.154222 11.183170 8.003303 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611520 2.942011 37 H 4.824539 2.747036 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882360 4.631274 2.673416 3.409659 40 H 3.766226 4.026583 2.681057 4.593855 2.152746 41 H 4.889910 7.112158 6.239023 9.652585 6.843387 42 H 7.644923 10.048371 9.604958 13.828768 10.569447 43 H 6.509403 8.763865 8.638427 13.543823 9.826005 44 H 3.362193 5.082798 4.954850 9.800179 6.064191 45 H 2.556704 3.870140 3.483914 8.044568 4.413735 46 H 2.756317 4.798899 4.170232 8.520044 5.051938 47 H 2.703363 4.533278 4.421757 9.433929 5.597706 48 H 3.435156 5.727176 5.397663 10.191038 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969137 9.001207 8.951524 7.851810 6.651561 27 C 8.629587 9.523767 9.272716 8.061646 6.992797 28 C 10.015892 10.908202 10.631947 9.400226 8.358333 29 C 10.781476 11.774899 11.625485 10.447689 9.322465 30 C 10.267544 11.364192 11.378697 10.293602 9.075446 31 C 8.911675 10.034857 10.111948 9.078060 7.825081 32 H 7.842176 8.271963 7.995013 7.245986 6.760597 33 H 9.008470 9.964286 10.021277 9.128890 8.081772 34 H 5.033265 5.923283 5.770247 4.663017 3.473495 35 H 6.797718 8.063966 8.383911 7.524650 6.151380 36 H 2.939976 4.261399 5.278705 5.289912 4.290118 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177820 8.955698 8.572885 7.310714 6.345539 42 H 11.860119 12.841129 12.662307 11.464756 10.363025 43 H 11.002501 12.152017 12.249441 11.209523 9.957836 44 H 7.009850 8.164835 8.485272 7.726508 6.497984 45 H 5.332689 6.430669 6.739303 6.041332 4.860181 46 H 6.416355 7.395328 7.257586 6.091048 4.863689 47 H 6.811933 7.961167 8.093212 7.110828 5.799066 48 H 7.819024 8.911514 8.890396 7.765938 6.489644 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515597 5.422697 6.202827 6.990163 7.062982 33 H 3.023746 3.494095 3.862140 3.852092 3.419340 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271918 8.291043 9.587809 10.018605 9.198270 37 H 8.272835 9.075234 10.448467 11.099847 10.460979 38 H 9.976809 10.542761 11.928121 12.766022 12.311005 39 H 8.078114 8.101669 9.384549 10.524621 10.513297 40 H 5.842176 6.070935 7.414459 8.425320 8.267192 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465716 5.684367 6.108044 5.412635 46 H 3.330246 3.685959 4.787269 5.492693 5.259212 47 H 4.009712 4.749341 5.680517 6.003726 5.435136 48 H 2.665281 3.207408 3.967529 4.284913 3.887966 31 32 33 34 35 31 C 0.000000 32 H 6.375216 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969354 4.922941 0.000000 35 H 2.821327 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716046 8.491598 5.176625 5.218848 37 H 9.081402 8.303398 9.184905 5.562251 6.814869 38 H 10.966971 9.020342 10.801480 6.945591 8.936781 39 H 9.376417 7.299095 9.407893 4.962573 8.061068 40 H 7.074996 6.415079 7.504562 2.705045 5.604122 41 H 3.371173 5.063769 4.074923 3.175280 4.530896 42 H 3.392059 7.749079 4.614311 6.934010 6.070669 43 H 2.137670 7.868343 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689585 3.640505 2.568623 45 H 4.095214 4.609905 3.795317 2.551381 3.053845 46 H 4.260976 7.304634 6.152221 2.619819 3.063714 47 H 4.434543 8.526435 6.747283 3.867971 2.518159 48 H 3.081185 7.766453 5.620248 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324937 0.000000 38 H 4.727215 2.463014 0.000000 39 H 6.303764 4.963535 4.307103 0.000000 40 H 4.756824 4.301846 4.962571 2.478179 0.000000 41 H 8.187373 8.734828 9.995718 7.248852 5.381731 42 H 11.086742 12.184380 13.836700 11.499549 9.446301 43 H 9.712741 11.112626 13.068053 11.481089 9.189800 44 H 5.968994 7.012542 8.966058 8.252775 6.073905 45 H 4.769161 5.426161 7.242965 6.626408 4.572932 46 H 5.815107 6.862370 8.426551 6.310640 3.969456 47 H 5.433237 7.012677 8.901414 7.516279 5.117773 48 H 6.732367 8.112309 9.908608 8.019876 5.635964 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506313 0.000000 45 H 4.540442 7.163627 6.065946 1.773424 0.000000 46 H 3.524187 6.456847 6.094367 4.759446 4.398747 47 H 4.917294 6.927235 6.016207 4.914888 4.843465 48 H 3.562544 5.190037 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593949171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049974940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000019 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2354 1271. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3271 2990. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 3 cycles NFock= 3 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 -0.000000147 -0.000003119 -0.000001983 2 9 -0.000000456 -0.000001528 -0.000000876 3 9 0.000002188 0.000002866 0.000001375 4 8 0.000000663 0.000000786 0.000000335 5 7 -0.000002176 0.000000717 0.000000792 6 7 -0.000002159 0.000001416 0.000001584 7 7 -0.000002898 0.000002135 0.000002128 8 7 0.000000470 -0.000000916 -0.000000749 9 7 0.000000045 0.000001759 0.000001132 10 6 -0.000002738 0.000002393 0.000002015 11 6 -0.000002212 0.000001352 0.000001373 12 6 -0.000001521 -0.000000495 0.000000057 13 6 0.000000187 -0.000000100 -0.000000112 14 6 0.000000757 -0.000001328 -0.000000945 15 6 0.000002375 -0.000001057 -0.000001199 16 6 0.000000285 -0.000001589 -0.000001226 17 6 -0.000000448 -0.000002651 -0.000001687 18 6 -0.000000052 -0.000001514 -0.000000874 19 6 0.000000017 0.000001194 0.000000759 20 6 0.000000004 -0.000000818 -0.000000471 21 6 -0.000000759 -0.000001228 -0.000000651 22 6 -0.000000689 -0.000000603 -0.000000240 23 6 -0.000000026 0.000000548 0.000000363 24 6 0.000000762 0.000000962 0.000000472 25 6 0.000000760 0.000000283 0.000000048 26 6 0.000000516 0.000000285 0.000000091 27 6 0.000001294 0.000001404 0.000000576 28 6 0.000001525 0.000001771 0.000000848 29 6 0.000001212 0.000001064 0.000000425 30 6 0.000000552 -0.000000055 -0.000000201 31 6 0.000000123 -0.000000395 -0.000000270 32 1 -0.000003073 0.000003058 0.000002662 33 1 -0.000002307 0.000000776 0.000001038 34 1 0.000000552 0.000000444 0.000000238 35 1 0.000000369 -0.000001945 -0.000001361 36 1 -0.000000716 -0.000003322 -0.000001991 37 1 -0.000001373 -0.000002076 -0.000001064 38 1 -0.000001327 -0.000000920 -0.000000319 39 1 0.000001337 0.000001827 0.000000895 40 1 0.000001310 0.000000652 0.000000107 41 1 0.000001502 0.000001977 0.000000950 42 1 0.000001448 0.000001389 0.000000591 43 1 0.000000212 -0.000000643 -0.000000467 44 1 -0.000001859 -0.000000981 -0.000000285 45 1 -0.000001733 -0.000000663 -0.000000009 46 1 0.000002755 -0.000000370 -0.000000861 47 1 0.000002780 -0.000001889 -0.000001852 48 1 0.000002667 -0.000000856 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000031 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= -5.59D-11 DEPred=-5.56D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.69005456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08941 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 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0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.390591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703364 2 9 0 -2.019127 10.795476 2.824705 3 9 0 2.458116 9.483334 0.049529 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084604 11.154929 5.098722 6 7 0 2.103595 10.869119 5.935401 7 7 0 2.711639 12.476450 4.463111 8 7 0 -0.528919 7.361613 6.475421 9 7 0 3.815433 4.270357 11.915541 10 6 0 3.051744 11.688499 5.515756 11 6 0 1.465370 12.105478 4.226610 12 6 0 -0.144994 10.402893 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387787 8.320199 4.370313 15 6 0 -1.375309 7.097881 3.445199 16 6 0 -1.519083 7.872600 5.797875 17 6 0 -2.201534 7.295844 8.059983 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017119 4.742020 11.213142 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089546 6.420106 10.051926 22 6 0 0.857738 5.856869 10.892159 23 6 0 2.035654 5.320760 10.350527 24 6 0 2.253383 5.355750 8.965933 25 6 0 1.296602 5.918262 8.134721 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200302 9.326771 2.029632 28 6 0 1.345778 9.805294 0.735368 29 6 0 0.387848 10.604201 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898596 10.448953 2.144233 32 1 0 4.022037 11.722467 5.992459 33 1 0 0.810981 12.491650 3.458172 34 1 0 0.855569 7.946880 5.349865 35 1 0 -2.243421 8.954068 4.123285 36 1 0 -2.739599 7.103068 8.977560 37 1 0 -0.985833 6.854462 10.483511 38 1 0 0.697933 5.836724 11.965260 39 1 0 3.166172 4.940316 8.551261 40 1 0 1.456525 5.940780 7.062115 41 1 0 1.970602 8.710542 2.476552 42 1 0 0.536257 10.961497 -0.886371 43 1 0 -1.537081 11.549959 0.426747 44 1 0 -0.973302 11.057944 4.870497 45 1 0 -0.280344 10.077081 6.175393 46 1 0 -0.495809 6.482830 3.648752 47 1 0 -2.271326 6.491203 3.599227 48 1 0 -1.345523 7.410958 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890313 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241398 4.795003 0.000000 5 N 5.412410 3.864390 5.493188 2.824620 0.000000 6 N 5.910255 5.165141 6.057192 3.048399 1.349096 7 N 7.602412 5.281117 5.338794 4.407890 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346034 9 N 9.345298 12.619928 13.031488 8.923523 10.065972 10 C 7.191936 5.809731 5.924085 3.986395 2.080445 11 C 6.560649 3.977834 5.030824 3.744490 1.345030 12 C 4.052730 3.006708 5.793417 2.422943 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744725 3.804172 5.649434 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299907 9.521807 4.943126 5.870290 18 C 2.541923 6.308948 8.757194 4.029345 5.287236 19 C 8.184715 11.505389 12.141614 7.890481 9.068966 20 C 3.980243 7.582666 9.428238 4.687315 5.980280 21 C 4.700863 8.666017 10.766702 6.000061 6.952079 22 C 6.075455 9.886860 11.544483 6.878647 7.853969 23 C 6.760070 10.151441 11.118275 6.680705 7.907179 24 C 6.290420 9.249845 9.827569 5.533098 7.067662 25 C 4.973107 7.935839 8.912305 4.403718 6.056808 26 C 5.254104 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620509 2.355493 4.945424 5.050489 30 C 6.924629 2.347068 3.613778 4.796094 4.634354 31 C 5.592079 1.355991 4.072803 3.683832 3.627739 32 H 7.984312 6.884013 6.540487 4.705183 3.122399 33 H 6.735178 3.359732 4.835480 4.234699 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226005 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211836 10.601492 6.004568 6.788777 37 H 4.427233 8.675056 11.297775 6.503501 7.195602 38 H 6.777359 10.748087 12.584937 7.897606 8.693801 39 H 7.115854 9.693485 9.665391 5.728354 7.407723 40 H 4.910986 7.321467 7.920179 3.569739 5.583958 41 H 6.562220 4.515097 2.593322 2.247236 3.692667 42 H 8.885880 4.508840 2.598926 5.990174 6.013271 43 H 7.365881 2.559652 4.513849 5.766150 5.371837 44 H 4.112567 2.312553 6.123378 3.364487 2.072793 45 H 3.470335 3.842729 6.736312 2.720304 2.045498 46 H 4.222266 4.647414 5.539232 2.601402 5.140878 47 H 3.518843 4.380668 6.627278 3.931908 5.938105 48 H 4.645735 3.477142 4.927390 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418637 6.380609 0.000000 9 N 9.068414 11.139885 7.617360 0.000000 10 C 1.321541 1.358160 5.697723 9.826968 0.000000 11 C 2.203607 1.321642 5.615924 11.226379 2.086229 12 C 2.429332 3.594723 3.342533 9.958028 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689194 15 C 5.703168 6.831420 3.157242 10.328863 6.705206 16 C 4.703386 6.393437 1.304071 8.880262 5.960968 17 C 5.984670 7.994712 2.304952 7.760335 7.305165 18 C 5.194359 7.310562 1.376132 6.856445 6.497378 19 C 8.138207 10.270231 6.471681 1.163244 8.984151 20 C 5.559812 7.790017 2.454844 5.389723 6.779434 21 C 6.445879 8.704067 3.724362 4.831495 7.628925 22 C 7.158510 9.412144 4.867715 3.508887 8.229659 23 C 7.090997 9.290991 5.075289 2.592341 8.059500 24 C 6.293155 8.437403 4.238790 3.509739 7.255674 25 C 5.477156 7.648064 2.858158 4.832670 6.575343 26 C 3.964579 4.233875 4.395560 11.256471 4.548121 27 C 4.295324 4.257516 5.159176 11.407780 4.599854 28 C 5.361563 4.785052 6.514160 12.717350 5.413769 29 C 6.062363 5.263815 7.187358 13.814383 6.108309 30 C 5.833134 5.240326 6.663798 13.698328 6.068675 31 C 4.854137 4.745708 5.331746 12.485015 5.339366 32 H 2.100447 2.150474 6.321511 9.521530 1.081604 33 H 3.231117 2.150031 6.100525 12.171421 3.146382 34 H 3.231084 4.974769 1.877824 8.086144 4.341706 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847948 8.886477 3.348828 7.721686 8.157813 37 H 6.807888 9.029023 4.065803 5.637417 8.021753 38 H 7.978727 10.218768 5.828275 3.489238 9.021075 39 H 6.566772 8.585620 4.881136 3.491242 7.400362 40 H 5.096735 7.144586 2.510969 5.648938 6.162160 41 H 4.079311 4.321760 4.904913 10.593071 4.390199 42 H 7.000118 5.970287 8.263761 14.812606 6.916894 43 H 6.638022 5.933148 7.425974 14.616238 6.853796 44 H 3.261437 3.969498 4.054148 10.892014 4.124919 45 H 2.523506 4.200100 2.743278 9.134700 3.759601 46 H 5.587951 6.846486 2.960306 9.582362 6.570374 47 H 6.615421 7.835778 3.473627 10.542385 7.682450 48 H 6.030450 6.810520 4.158381 11.272825 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160553 4.732100 4.781802 3.914735 4.692342 18 C 6.613922 4.330551 4.227248 3.662228 4.346128 19 C 10.268402 8.882167 8.852262 8.889931 9.229542 20 C 7.312350 5.297712 5.226335 4.916486 5.464770 21 C 8.287070 6.321763 6.462863 6.129968 6.764718 22 C 9.156631 7.397727 7.523691 7.324266 7.872981 23 C 9.157510 7.596262 7.556288 7.515288 7.904201 24 C 8.284985 6.770659 6.533836 6.570068 6.832344 25 C 7.320073 5.580449 5.285004 5.210184 5.524693 26 C 3.187389 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688571 28 C 4.182574 4.690994 3.804189 4.784424 4.698679 29 C 4.496913 5.048153 4.346782 5.135738 5.139444 30 C 4.208228 4.366491 3.844374 4.425791 4.667766 31 C 3.559313 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522508 4.802873 5.820032 34 H 4.350575 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079443 5.685580 5.840667 4.953336 5.698099 37 H 8.528211 6.466918 6.754103 6.299297 7.053281 38 H 9.988641 8.252618 8.483746 8.258396 8.858910 39 H 8.540192 7.240223 6.881399 7.045742 7.166031 40 H 6.785549 5.114576 4.578958 4.582308 4.737114 41 H 3.852733 3.801176 2.722401 3.875239 3.838500 42 H 5.321138 6.093246 5.431090 6.189598 6.110983 43 H 4.874656 5.049287 4.694473 5.099544 5.381285 44 H 2.731125 1.090579 2.193337 2.813757 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877231 11.756440 8.695975 29 C 6.577051 8.976825 8.524915 12.813361 9.496712 30 C 5.864424 8.200837 7.933888 12.644179 9.045525 31 C 4.513502 6.829044 6.574370 11.408200 7.713343 32 H 6.750063 7.912173 7.014556 8.774510 7.084403 33 H 5.677942 7.566261 7.154218 11.183173 8.003301 34 H 2.417685 4.136963 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747041 2.727876 4.584582 2.163027 38 H 6.862696 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673415 3.409659 40 H 3.766228 4.026578 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763863 8.638426 13.543821 9.826003 44 H 3.362190 5.082791 4.954846 9.800178 6.064188 45 H 2.556703 3.870133 3.483910 8.044567 4.413733 46 H 2.756316 4.798901 4.170232 8.520040 5.051936 47 H 2.703365 4.533284 4.421760 9.433928 5.597708 48 H 3.435156 5.727179 5.397663 10.191035 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969127 9.001198 8.951522 7.851817 6.651569 27 C 8.629577 9.523758 9.272715 8.061654 6.992805 28 C 10.015882 10.908192 10.631945 9.400233 8.358341 29 C 10.781466 11.774889 11.625483 10.447695 9.322473 30 C 10.267533 11.364183 11.378695 10.293609 9.075453 31 C 8.911665 10.034848 10.111946 9.078066 7.825088 32 H 7.842156 8.271946 7.995019 7.246018 6.760627 33 H 9.008450 9.964269 10.021279 9.128911 8.081792 34 H 5.033255 5.923274 5.770245 4.663023 3.473504 35 H 6.797715 8.063963 8.383911 7.524651 6.151383 36 H 2.939980 4.261401 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177811 8.955689 8.572884 7.310722 6.345548 42 H 11.860109 12.841119 12.662305 11.464763 10.363032 43 H 11.002491 12.152008 12.249439 11.209529 9.957843 44 H 7.009833 8.164821 8.485271 7.726519 6.497996 45 H 5.332671 6.430654 6.739301 6.041345 4.860196 46 H 6.416356 7.395327 7.257582 6.091041 4.863681 47 H 6.811941 7.961174 8.093211 7.110821 5.799059 48 H 7.819024 8.911514 8.890393 7.765932 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422688 6.202815 6.990151 7.062974 33 H 3.023753 3.494103 3.862147 3.852097 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272817 9.075217 10.448450 11.099829 10.460961 38 H 9.976795 10.542747 11.928107 12.766007 12.310991 39 H 8.078127 8.101684 9.384563 10.524635 10.513309 40 H 5.842193 6.070953 7.414477 8.425336 8.267207 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685965 4.787276 5.492699 5.259216 47 H 4.009713 4.749344 5.680522 6.003730 5.435137 48 H 2.665282 3.207411 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375211 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969357 4.922948 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828065 8.716043 8.491588 5.176623 5.218849 37 H 9.081384 8.303360 9.184868 5.562235 6.814862 38 H 10.966957 9.020310 10.801452 6.945579 8.936777 39 H 9.376429 7.299147 9.407928 4.962585 8.061071 40 H 7.075011 6.415132 7.504600 2.705067 5.604127 41 H 3.371173 5.063760 4.074932 3.175280 4.530897 42 H 3.392059 7.749066 4.614314 6.934011 6.070670 43 H 2.137670 7.868335 3.948382 6.553170 4.571866 44 H 2.794453 5.162732 2.689580 3.640505 2.568622 45 H 4.095214 4.609907 3.795315 2.551382 3.053846 46 H 4.260979 7.304634 6.152230 2.619818 3.063715 47 H 4.434543 8.526435 6.747286 3.867971 2.518158 48 H 3.081186 7.766450 5.620254 3.720714 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324949 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303757 4.963536 4.307103 0.000000 40 H 4.756816 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734811 9.995704 7.248867 5.381751 42 H 11.086742 12.184363 13.836685 11.499563 9.446318 43 H 9.712739 11.112609 13.068039 11.481101 9.189814 44 H 5.968988 7.012513 8.966038 8.252795 6.073929 45 H 4.769154 5.426129 7.242943 6.626430 4.572962 46 H 5.815109 6.862373 8.426552 6.310629 3.969443 47 H 5.433243 7.012690 8.901425 7.516267 5.117757 48 H 6.732371 8.112310 9.908608 8.019869 5.635956 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506311 0.000000 45 H 4.540441 7.163625 6.065945 1.773425 0.000000 46 H 3.524193 6.456853 6.094371 4.759445 4.398747 47 H 4.917298 6.927238 6.016208 4.914887 4.843466 48 H 3.562546 5.190042 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595549854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051575530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1326 706. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000315 -0.000003067 -0.000001957 2 9 -0.000000478 -0.000001508 -0.000000893 3 9 0.000002215 0.000002849 0.000001365 4 8 0.000000645 0.000000814 0.000000422 5 7 -0.000001976 0.000000777 0.000001004 6 7 -0.000002356 0.000001430 0.000001337 7 7 -0.000002819 0.000002330 0.000002012 8 7 0.000000401 -0.000000958 -0.000000660 9 7 0.000000055 0.000001735 0.000001144 10 6 -0.000002759 0.000002228 0.000002257 11 6 -0.000002537 0.000001044 0.000001258 12 6 -0.000001354 -0.000000219 0.000000112 13 6 0.000000094 -0.000000119 -0.000000113 14 6 0.000000816 -0.000001206 -0.000001045 15 6 0.000002320 -0.000001116 -0.000001265 16 6 0.000000416 -0.000001722 -0.000001094 17 6 -0.000000302 -0.000002707 -0.000001648 18 6 0.000000027 -0.000001486 -0.000001009 19 6 0.000000055 0.000001202 0.000000801 20 6 -0.000000040 -0.000000773 -0.000000605 21 6 -0.000000756 -0.000001268 -0.000000644 22 6 -0.000000840 -0.000000562 -0.000000183 23 6 0.000000057 0.000000499 0.000000316 24 6 0.000000756 0.000000994 0.000000419 25 6 0.000000712 0.000000353 0.000000041 26 6 0.000000587 0.000000262 0.000000017 27 6 0.000001157 0.000001394 0.000000704 28 6 0.000001552 0.000001776 0.000000778 29 6 0.000001190 0.000001063 0.000000426 30 6 0.000000470 -0.000000049 -0.000000097 31 6 0.000000250 -0.000000446 -0.000000348 32 1 -0.000003005 0.000003069 0.000002693 33 1 -0.000002257 0.000000806 0.000001030 34 1 0.000000561 0.000000486 0.000000122 35 1 0.000000392 -0.000001970 -0.000001359 36 1 -0.000000785 -0.000003301 -0.000001987 37 1 -0.000001383 -0.000002127 -0.000001051 38 1 -0.000001337 -0.000000959 -0.000000305 39 1 0.000001368 0.000001859 0.000000899 40 1 0.000001340 0.000000668 0.000000164 41 1 0.000001509 0.000001977 0.000000950 42 1 0.000001460 0.000001390 0.000000567 43 1 0.000000218 -0.000000640 -0.000000466 44 1 -0.000001832 -0.000001042 -0.000000196 45 1 -0.000001726 -0.000000673 -0.000000086 46 1 0.000002776 -0.000000362 -0.000000849 47 1 0.000002793 -0.000001871 -0.000001839 48 1 0.000002666 -0.000000856 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000040 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= 8.00D-11 DEPred=-5.39D-12 R=-1.48D+01 Trust test=-1.48D+01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.49353699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 -0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.241747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981725 6.703365 2 9 0 -2.019124 10.795486 2.824709 3 9 0 2.458102 9.483314 0.049519 4 8 0 1.048858 8.394397 4.501523 5 7 0 1.084613 11.154929 5.098720 6 7 0 2.103599 10.869121 5.935405 7 7 0 2.711656 12.476435 4.463104 8 7 0 -0.528919 7.361619 6.475424 9 7 0 3.815434 4.270362 11.915545 10 6 0 3.051754 11.688491 5.515756 11 6 0 1.465387 12.105468 4.226601 12 6 0 -0.144988 10.402899 5.142850 13 6 0 -0.085087 9.167215 4.201970 14 6 0 -1.387788 8.320206 4.370316 15 6 0 -1.375316 7.097888 3.445202 16 6 0 -1.519083 7.872606 5.797878 17 6 0 -2.201536 7.295841 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742025 11.213145 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089566 6.420068 10.051924 22 6 0 0.857719 5.856831 10.892158 23 6 0 2.035655 5.320763 10.350530 24 6 0 2.253403 5.355793 8.965940 25 6 0 1.296621 5.918302 8.134728 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200295 9.326764 2.029627 28 6 0 1.345769 9.805282 0.735361 29 6 0 0.387840 10.604192 0.126929 30 6 0 -0.755480 10.928777 0.851344 31 6 0 -0.898597 10.448956 2.144233 32 1 0 4.022045 11.722458 5.992462 33 1 0 0.811003 12.491637 3.458158 34 1 0 0.855568 7.946885 5.349865 35 1 0 -2.243422 8.954078 4.123290 36 1 0 -2.739604 7.103063 8.977559 37 1 0 -0.985870 6.854390 10.483507 38 1 0 0.697897 5.836655 11.965255 39 1 0 3.166208 4.940390 8.551270 40 1 0 1.456560 5.940850 7.062125 41 1 0 1.970594 8.710533 2.476547 42 1 0 0.536247 10.961484 -0.886378 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973295 11.057952 4.870499 45 1 0 -0.280338 10.077087 6.175392 46 1 0 -0.495815 6.482837 3.648752 47 1 0 -2.271332 6.491211 3.599234 48 1 0 -1.345534 7.410965 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412419 3.864390 5.493196 2.824617 0.000000 6 N 5.910261 5.165142 6.057209 3.048401 1.349096 7 N 7.602421 5.281119 5.338801 4.407881 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619930 13.031492 8.923527 10.065970 10 C 7.191942 5.809733 5.924102 3.986391 2.080445 11 C 6.560659 3.977835 5.030824 3.744480 1.345030 12 C 4.052739 3.006707 5.793421 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900253 2.441304 3.831318 15 C 3.744720 3.804173 5.649426 2.945058 5.024436 16 C 1.735699 4.199168 7.173285 2.923547 4.247552 17 C 1.715163 6.299912 9.521807 4.943129 5.870299 18 C 2.541923 6.308952 8.757194 4.029348 5.287241 19 C 8.184716 11.505391 12.141617 7.890485 9.068965 20 C 3.980243 7.582669 9.428239 4.687318 5.980283 21 C 4.700862 8.666033 10.766717 6.000078 6.952110 22 C 6.075454 9.886873 11.544497 6.878661 7.853995 23 C 6.760071 10.151443 11.118278 6.680709 7.907179 24 C 6.290422 9.249836 9.827558 5.533087 7.067634 25 C 4.973109 7.935830 8.912292 4.403703 6.056777 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574199 28 C 7.602110 4.082693 1.345856 4.032708 4.574784 29 C 7.847050 3.620509 2.355493 4.945423 5.050495 30 C 6.924631 2.347068 3.613778 4.796094 4.634359 31 C 5.592082 1.355991 4.072803 3.683832 3.627742 32 H 7.984316 6.884016 6.540509 4.705182 3.122399 33 H 6.735191 3.359733 4.835469 4.234686 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211840 10.601492 6.004571 6.788788 37 H 4.427231 8.675082 11.297800 6.503528 7.195656 38 H 6.777358 10.748107 12.584960 7.897627 8.693843 39 H 7.115857 9.693468 9.665368 5.728331 7.407674 40 H 4.910991 7.321446 7.920150 3.569705 5.583899 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013278 43 H 7.365884 2.559652 4.513849 5.766150 5.371841 44 H 4.112577 2.312553 6.123383 3.364487 2.072794 45 H 3.470345 3.842728 6.736315 2.720302 2.045497 46 H 4.222263 4.647414 5.539220 2.601402 5.140876 47 H 3.518833 4.380671 6.627269 3.931908 5.938105 48 H 4.645730 3.477143 4.927382 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380604 0.000000 9 N 9.068411 11.139877 7.617361 0.000000 10 C 1.321541 1.358160 5.697719 9.826960 0.000000 11 C 2.203607 1.321642 5.615921 11.226375 2.086229 12 C 2.429331 3.594722 3.342535 9.958030 3.465684 13 C 3.269805 4.340611 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467393 10.020242 5.689193 15 C 5.703170 6.831415 3.157244 10.328867 6.705205 16 C 4.703386 6.393436 1.304071 8.880264 5.960967 17 C 5.984676 7.994721 2.304951 7.760336 7.305171 18 C 5.194362 7.310564 1.376132 6.856446 6.497379 19 C 8.138204 10.270223 6.471682 1.163244 8.984144 20 C 5.559813 7.790016 2.454844 5.389724 6.779433 21 C 6.445911 8.704099 3.724366 4.831495 7.628957 22 C 7.158537 9.412172 4.867719 3.508887 8.229686 23 C 7.090995 9.290985 5.075291 2.592341 8.059494 24 C 6.293121 8.437362 4.238788 3.509740 7.255632 25 C 5.477119 7.648023 2.858155 4.832671 6.575301 26 C 3.964586 4.233875 4.395561 11.256474 4.548126 27 C 4.295337 4.257517 5.159175 11.407784 4.599865 28 C 5.361578 4.785058 6.514159 12.717355 5.413783 29 C 6.062376 5.263822 7.187358 13.814386 6.108322 30 C 5.833143 5.240332 6.663799 13.698331 6.068684 31 C 4.854143 4.745710 5.331747 12.485018 5.339372 32 H 2.100447 2.150474 6.321507 9.521520 1.081605 33 H 3.231117 2.150031 6.100522 12.171416 3.146382 34 H 3.231083 4.974760 1.877825 8.086148 4.341701 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847956 8.886488 3.348829 7.721689 8.157821 37 H 6.807945 9.029084 4.065811 5.637416 8.021813 38 H 7.978772 10.218815 5.828279 3.489238 9.021123 39 H 6.566714 8.585552 4.881132 3.491243 7.400291 40 H 5.096667 7.144513 2.510962 5.648938 6.162084 41 H 4.079325 4.321759 4.904912 10.593075 4.390209 42 H 7.000131 5.970296 8.263760 14.812610 6.916909 43 H 6.638029 5.933155 7.425975 14.616241 6.853805 44 H 3.261435 3.969501 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743278 9.134701 3.759598 46 H 5.587953 6.846478 2.960309 9.582369 6.570372 47 H 6.615421 7.835774 3.473627 10.542387 7.682449 48 H 6.030455 6.810518 4.158383 11.272832 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160563 4.732110 4.781806 3.914735 4.692337 18 C 6.613926 4.330557 4.227251 3.662228 4.346127 19 C 10.268397 8.882168 8.852264 8.889933 9.229546 20 C 7.312351 5.297716 5.226338 4.916487 5.464771 21 C 8.287101 6.321789 6.462879 6.129974 6.764715 22 C 9.156658 7.397749 7.523705 7.324270 7.872980 23 C 9.157507 7.596264 7.556291 7.515290 7.904204 24 C 8.284952 6.770641 6.533826 6.570067 6.832352 25 C 7.320038 5.580428 5.284992 5.210182 5.524701 26 C 3.187385 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558090 2.529177 3.631826 3.688565 28 C 4.182573 4.690998 3.804189 4.784421 4.698672 29 C 4.496915 5.048156 4.346782 5.135735 5.139438 30 C 4.208231 4.366493 3.844374 4.425790 4.667762 31 C 3.559313 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550278 33 H 1.080671 2.848672 3.522501 4.802869 5.820025 34 H 4.350566 2.660070 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079456 5.685590 5.840670 4.953335 5.698094 37 H 8.528269 6.466964 6.754131 6.299307 7.053276 38 H 9.988686 8.252651 8.483767 8.258403 8.858907 39 H 8.540135 7.240190 6.881379 7.045737 7.166042 40 H 6.785485 5.114534 4.578930 4.582302 4.737129 41 H 3.852728 3.801179 2.722402 3.875236 3.838493 42 H 5.321142 6.093249 5.431090 6.189595 6.110976 43 H 4.874660 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982826 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204965 6.706514 27 C 4.869221 7.215421 6.517949 10.423900 7.311293 28 C 6.129576 8.516499 7.877232 11.756443 8.695977 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933891 12.644181 9.045527 31 C 4.513503 6.829047 6.574373 11.408202 7.713345 32 H 6.750062 7.912177 7.014555 8.774500 7.084400 33 H 5.677944 7.566273 7.154223 11.183169 8.003304 34 H 2.417685 4.136966 3.113554 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942011 37 H 4.824541 2.747034 2.727877 4.584581 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026586 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652587 6.843387 42 H 7.644922 10.048371 9.604958 13.828769 10.569448 43 H 6.509403 8.763865 8.638428 13.543824 9.826005 44 H 3.362194 5.082801 4.954852 9.800179 6.064192 45 H 2.556705 3.870144 3.483916 8.044568 4.413737 46 H 2.756317 4.798898 4.170233 8.520046 5.051939 47 H 2.703362 4.533275 4.421755 9.433929 5.597705 48 H 3.435156 5.727175 5.397663 10.191040 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969143 9.001212 8.951525 7.851806 6.651557 27 C 8.629593 9.523772 9.272717 8.061643 6.992792 28 C 10.015898 10.908207 10.631948 9.400222 8.358328 29 C 10.781481 11.774904 11.625486 10.447685 9.322461 30 C 10.267549 11.364197 11.378698 10.293599 9.075442 31 C 8.911681 10.034861 10.111949 9.078056 7.825077 32 H 7.842188 8.271974 7.995011 7.245971 6.760581 33 H 9.008481 9.964295 10.021277 9.128880 8.081761 34 H 5.033270 5.923288 5.770248 4.663014 3.473490 35 H 6.797720 8.063967 8.383912 7.524649 6.151379 36 H 2.939973 4.261397 5.278706 5.289915 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177826 8.955703 8.572886 7.310710 6.345534 42 H 11.860124 12.841134 12.662308 11.464753 10.363020 43 H 11.002507 12.152022 12.249442 11.209519 9.957833 44 H 7.009858 8.164842 8.485273 7.726502 6.497977 45 H 5.332699 6.430677 6.739303 6.041325 4.860173 46 H 6.416354 7.395327 7.257588 6.091052 4.863693 47 H 6.811929 7.961164 8.093212 7.110832 5.799070 48 H 7.819024 8.911514 8.890398 7.765940 6.489646 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515599 5.422702 6.202833 6.990168 7.062986 33 H 3.023743 3.494091 3.862137 3.852090 3.419338 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761175 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291043 9.587809 10.018605 9.198271 37 H 8.272844 9.075243 10.448476 11.099856 10.460988 38 H 9.976817 10.542769 11.928129 12.766029 12.311012 39 H 8.078107 8.101661 9.384541 10.524614 10.513290 40 H 5.842166 6.070924 7.414449 8.425311 8.267184 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903734 4.955808 4.027124 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685956 4.787266 5.492690 5.259210 47 H 4.009711 4.749338 5.680515 6.003724 5.435135 48 H 2.665280 3.207406 3.967526 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375218 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969353 4.922938 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828068 8.716049 8.491603 5.176626 5.218848 37 H 9.081411 8.303420 9.184925 5.562259 6.814872 38 H 10.966978 9.020360 10.801495 6.945597 8.936783 39 H 9.376410 7.299069 9.407875 4.962566 8.061066 40 H 7.074988 6.415052 7.504541 2.705033 5.604120 41 H 3.371173 5.063774 4.074919 3.175279 4.530895 42 H 3.392059 7.749085 4.614309 6.934010 6.070668 43 H 2.137670 7.868346 3.948382 6.553170 4.571866 44 H 2.794456 5.162732 2.689587 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551380 3.053845 46 H 4.260975 7.304633 6.152217 2.619820 3.063714 47 H 4.434543 8.526434 6.747281 3.867971 2.518159 48 H 3.081184 7.766454 5.620245 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324931 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756828 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734836 9.995725 7.248844 5.381720 42 H 11.086742 12.184389 13.836708 11.499542 9.446292 43 H 9.712741 11.112635 13.068060 11.481082 9.189792 44 H 5.968997 7.012557 8.966069 8.252765 6.073892 45 H 4.769165 5.426178 7.242977 6.626396 4.572917 46 H 5.815106 6.862368 8.426549 6.310645 3.969463 47 H 5.433233 7.012669 8.901409 7.516285 5.117782 48 H 6.732365 8.112308 9.908607 8.019879 5.635968 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952281 4.506314 0.000000 45 H 4.540443 7.163628 6.065946 1.773424 0.000000 46 H 3.524183 6.456843 6.094366 4.759446 4.398747 47 H 4.917291 6.927232 6.016207 4.914889 4.843465 48 H 3.562542 5.190035 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593026524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049052343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 855. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2796 389. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 855. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000134 -0.000003135 -0.000001973 2 9 -0.000000463 -0.000001529 -0.000000880 3 9 0.000002193 0.000002872 0.000001369 4 8 0.000000633 0.000000781 0.000000306 5 7 -0.000002145 0.000000632 0.000000837 6 7 -0.000002202 0.000001441 0.000001515 7 7 -0.000002820 0.000002160 0.000002153 8 7 0.000000460 -0.000000904 -0.000000768 9 7 0.000000017 0.000001781 0.000001107 10 6 -0.000002757 0.000002394 0.000002003 11 6 -0.000002220 0.000001363 0.000001426 12 6 -0.000001530 -0.000000534 0.000000074 13 6 0.000000255 -0.000000083 -0.000000120 14 6 0.000000731 -0.000001369 -0.000000946 15 6 0.000002401 -0.000001030 -0.000001179 16 6 0.000000351 -0.000001586 -0.000001217 17 6 -0.000000561 -0.000002632 -0.000001644 18 6 -0.000000055 -0.000001470 -0.000000994 19 6 -0.000000065 0.000001233 0.000000683 20 6 0.000000025 -0.000000852 -0.000000401 21 6 -0.000000772 -0.000001213 -0.000000598 22 6 -0.000000537 -0.000000673 -0.000000289 23 6 -0.000000030 0.000000551 0.000000386 24 6 0.000000756 0.000000950 0.000000603 25 6 0.000000821 0.000000240 0.000000028 26 6 0.000000472 0.000000311 0.000000117 27 6 0.000001305 0.000001412 0.000000567 28 6 0.000001534 0.000001760 0.000000863 29 6 0.000001184 0.000001085 0.000000428 30 6 0.000000565 -0.000000065 -0.000000206 31 6 0.000000148 -0.000000403 -0.000000272 32 1 -0.000003082 0.000003065 0.000002646 33 1 -0.000002333 0.000000782 0.000001008 34 1 0.000000545 0.000000445 0.000000262 35 1 0.000000356 -0.000001942 -0.000001360 36 1 -0.000000695 -0.000003332 -0.000001987 37 1 -0.000001375 -0.000002048 -0.000001071 38 1 -0.000001329 -0.000000898 -0.000000330 39 1 0.000001309 0.000001820 0.000000891 40 1 0.000001290 0.000000647 0.000000089 41 1 0.000001508 0.000001974 0.000000950 42 1 0.000001449 0.000001388 0.000000593 43 1 0.000000216 -0.000000647 -0.000000470 44 1 -0.000001859 -0.000000970 -0.000000314 45 1 -0.000001741 -0.000000649 -0.000000001 46 1 0.000002744 -0.000000371 -0.000000865 47 1 0.000002769 -0.000001898 -0.000001857 48 1 0.000002666 -0.000000858 -0.000001164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001387 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 0.000000053 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= -8.78D-11 DEPred=-1.24D-11 R= 7.07D+00 Trust test= 7.07D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-5.98298418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 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2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 -0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.128504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995847 7.981726 6.703363 2 9 0 -2.019128 10.795472 2.824704 3 9 0 2.458121 9.483340 0.049533 4 8 0 1.048858 8.394393 4.501524 5 7 0 1.084602 11.154929 5.098722 6 7 0 2.103593 10.869118 5.935400 7 7 0 2.711634 12.476453 4.463115 8 7 0 -0.528919 7.361611 6.475420 9 7 0 3.815433 4.270356 11.915540 10 6 0 3.051741 11.688499 5.515757 11 6 0 1.465366 12.105481 4.226613 12 6 0 -0.144995 10.402891 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387787 8.320197 4.370311 15 6 0 -1.375308 7.097879 3.445198 16 6 0 -1.519083 7.872598 5.797874 17 6 0 -2.201533 7.295845 8.059983 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017119 4.742020 11.213141 20 6 0 0.112479 6.452949 8.663843 21 6 0 -0.089539 6.420119 10.051926 22 6 0 0.857745 5.856881 10.892160 23 6 0 2.035654 5.320760 10.350526 24 6 0 2.253377 5.355738 8.965931 25 6 0 1.296596 5.918249 8.134719 26 6 0 0.059699 9.645613 2.766268 27 6 0 1.200304 9.326773 2.029633 28 6 0 1.345781 9.805297 0.735370 29 6 0 0.387851 10.604204 0.126936 30 6 0 -0.755475 10.928778 0.851346 31 6 0 -0.898596 10.448951 2.144232 32 1 0 4.022035 11.722468 5.992459 33 1 0 0.810976 12.491653 3.458177 34 1 0 0.855568 7.946879 5.349865 35 1 0 -2.243422 8.954065 4.123283 36 1 0 -2.739597 7.103070 8.977561 37 1 0 -0.985821 6.854484 10.483512 38 1 0 0.697945 5.836745 11.965261 39 1 0 3.166161 4.940294 8.551257 40 1 0 1.456514 5.940759 7.062112 41 1 0 1.970605 8.710546 2.476554 42 1 0 0.536261 10.961501 -0.886369 43 1 0 -1.537080 11.549958 0.426746 44 1 0 -0.973304 11.057941 4.870496 45 1 0 -0.280347 10.077080 6.175392 46 1 0 -0.495808 6.482828 3.648752 47 1 0 -2.271324 6.491201 3.599224 48 1 0 -1.345521 7.410956 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890312 0.000000 3 F 8.733503 5.428538 0.000000 4 O 4.623638 4.241398 4.795003 0.000000 5 N 5.412407 3.864390 5.493185 2.824620 0.000000 6 N 5.910253 5.165142 6.057187 3.048398 1.349096 7 N 7.602410 5.281118 5.338792 4.407892 2.190356 8 N 2.553866 5.228753 7.397038 2.729888 4.346033 9 N 9.345298 12.619927 13.031486 8.923522 10.065971 10 C 7.191933 5.809732 5.924080 3.986395 2.080445 11 C 6.560646 3.977835 5.030824 3.744493 1.345030 12 C 4.052727 3.006709 5.793416 2.422943 1.442018 13 C 4.016823 2.878996 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900258 2.441304 3.831318 15 C 3.744726 3.804171 5.649437 2.945056 5.024436 16 C 1.735699 4.199165 7.173289 2.923545 4.247550 17 C 1.715163 6.299906 9.521808 4.943125 5.870287 18 C 2.541922 6.308947 8.757194 4.029344 5.287234 19 C 8.184714 11.505388 12.141612 7.890480 9.068965 20 C 3.980243 7.582666 9.428237 4.687314 5.980278 21 C 4.700863 8.666013 10.766697 6.000056 6.952069 22 C 6.075455 9.886857 11.544478 6.878642 7.853960 23 C 6.760069 10.151440 11.118274 6.680704 7.907178 24 C 6.290419 9.249848 9.827572 5.533102 7.067669 25 C 4.973106 7.935843 8.912309 4.403722 6.056816 26 C 5.254104 2.376366 3.627590 2.356926 2.961217 27 C 6.423440 3.626838 2.351045 2.646226 3.574192 28 C 7.602111 4.082693 1.345856 4.032708 4.574775 29 C 7.847050 3.620508 2.355493 4.945423 5.050487 30 C 6.924629 2.347068 3.613778 4.796094 4.634353 31 C 5.592078 1.355991 4.072803 3.683832 3.627739 32 H 7.984309 6.884014 6.540481 4.705183 3.122399 33 H 6.735175 3.359733 4.835483 4.234702 2.133798 34 H 4.082471 4.770200 5.746513 0.978423 3.226005 35 H 2.858042 2.264375 6.243403 3.360864 4.107435 36 H 2.451464 7.211835 10.601493 6.004567 6.788774 37 H 4.427234 8.675048 11.297767 6.503493 7.195584 38 H 6.777360 10.748082 12.584930 7.897599 8.693787 39 H 7.115853 9.693491 9.665398 5.728360 7.407737 40 H 4.910984 7.321473 7.920187 3.569750 5.583976 41 H 6.562220 4.515097 2.593322 2.247236 3.692665 42 H 8.885881 4.508840 2.598926 5.990174 6.013269 43 H 7.365881 2.559652 4.513849 5.766150 5.371836 44 H 4.112564 2.312553 6.123376 3.364487 2.072793 45 H 3.470332 3.842729 6.736311 2.720304 2.045498 46 H 4.222267 4.647414 5.539236 2.601402 5.140878 47 H 3.518846 4.380666 6.627281 3.931908 5.938105 48 H 4.645737 3.477142 4.927393 3.335225 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418637 6.380609 0.000000 9 N 9.068413 11.139885 7.617359 0.000000 10 C 1.321541 1.358160 5.697723 9.826968 0.000000 11 C 2.203606 1.321642 5.615925 11.226379 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269801 4.340615 2.936963 9.934405 4.233513 14 C 4.597417 5.838522 2.467392 10.020239 5.689194 15 C 5.703166 6.831421 3.157241 10.328861 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984667 7.994709 2.304952 7.760334 7.305162 18 C 5.194357 7.310560 1.376132 6.856445 6.497376 19 C 8.138207 10.270231 6.471680 1.163244 8.984151 20 C 5.559810 7.790015 2.454844 5.389723 6.779432 21 C 6.445868 8.704055 3.724361 4.831495 7.628913 22 C 7.158500 9.412134 4.867714 3.508887 8.229648 23 C 7.090996 9.290991 5.075289 2.592341 8.059500 24 C 6.293164 8.437413 4.238790 3.509739 7.255685 25 C 5.477166 7.648075 2.858159 4.832670 6.575354 26 C 3.964577 4.233876 4.395560 11.256469 4.548120 27 C 4.295320 4.257515 5.159176 11.407778 4.599851 28 C 5.361559 4.785050 6.514160 12.717349 5.413765 29 C 6.062360 5.263813 7.187358 13.814381 6.108306 30 C 5.833132 5.240326 6.663798 13.698327 6.068673 31 C 4.854136 4.745708 5.331746 12.485014 5.339365 32 H 2.100447 2.150474 6.321511 9.521530 1.081604 33 H 3.231117 2.150031 6.100525 12.171420 3.146382 34 H 3.231083 4.974771 1.877823 8.086143 4.341707 35 H 5.084067 6.088948 3.317827 10.925480 6.120038 36 H 6.847945 8.886473 3.348828 7.721685 8.157809 37 H 6.807869 9.029003 4.065801 5.637417 8.021733 38 H 7.978712 10.218751 5.828273 3.489238 9.021058 39 H 6.566789 8.585640 4.881137 3.491241 7.400381 40 H 5.096755 7.144607 2.510971 5.648938 6.162182 41 H 4.079306 4.321759 4.904913 10.593070 4.390196 42 H 7.000114 5.970285 8.263761 14.812604 6.916891 43 H 6.638020 5.933147 7.425974 14.616237 6.853795 44 H 3.261437 3.969497 4.054148 10.892014 4.124919 45 H 2.523507 4.200100 2.743278 9.134700 3.759601 46 H 5.587950 6.846489 2.960305 9.582360 6.570374 47 H 6.615420 7.835779 3.473628 10.542385 7.682450 48 H 6.030448 6.810521 4.158380 11.272823 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322341 1.554270 0.000000 14 C 4.742311 2.545381 1.562945 0.000000 15 C 5.810002 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952890 2.505848 1.501838 2.481118 17 C 7.160550 4.732098 4.781801 3.914736 4.692343 18 C 6.613920 4.330549 4.227247 3.662227 4.346128 19 C 10.268401 8.882166 8.852261 8.889931 9.229541 20 C 7.312348 5.297711 5.226334 4.916486 5.464770 21 C 8.287059 6.321755 6.462858 6.129967 6.764719 22 C 9.156622 7.397720 7.523687 7.324264 7.872982 23 C 9.157509 7.596261 7.556287 7.515287 7.904200 24 C 8.284994 6.770664 6.533840 6.570069 6.832342 25 C 7.320082 5.580455 5.285008 5.210185 5.524691 26 C 3.187391 2.502701 1.520221 2.534739 3.001856 27 C 3.552210 3.558086 2.529177 3.631830 3.688573 28 C 4.182574 4.690993 3.804189 4.784425 4.698682 29 C 4.496913 5.048152 4.346782 5.135739 5.139446 30 C 4.208229 4.366491 3.844374 4.425791 4.667767 31 C 3.559314 3.092207 2.557135 3.118707 3.626218 32 H 3.130729 4.452781 5.157872 6.593405 7.550276 33 H 1.080671 2.848672 3.522511 4.802874 5.820035 34 H 4.350577 2.660071 1.921381 2.476194 3.053746 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079439 5.685577 5.840666 4.953336 5.698101 37 H 8.528192 6.466904 6.754095 6.299294 7.053283 38 H 9.988626 8.252608 8.483740 8.258394 8.858912 39 H 8.540208 7.240233 6.881405 7.045743 7.166028 40 H 6.785568 5.114590 4.578967 4.582310 4.737110 41 H 3.852734 3.801175 2.722401 3.875240 3.838502 42 H 5.321138 6.093245 5.431090 6.189599 6.110985 43 H 4.874657 5.049287 4.694473 5.099544 5.381285 44 H 2.731124 1.090579 2.193336 2.813757 4.227905 45 H 3.310539 1.091154 2.181832 2.751614 4.186710 46 H 5.982838 4.209785 2.771397 2.166148 1.092356 47 H 6.773228 4.712258 3.507700 2.172657 1.092990 48 H 5.769086 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726756 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226479 0.000000 21 C 4.717017 3.032368 2.500799 3.716956 1.403090 22 C 5.971949 4.410332 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531964 4.942770 3.759971 2.451511 2.424577 25 C 4.148298 3.760354 2.481851 3.717579 1.402858 26 C 3.850555 6.217556 5.716514 10.204961 6.706511 27 C 4.869223 7.215420 6.517948 10.423895 7.311291 28 C 6.129578 8.516499 7.877231 11.756438 8.695975 29 C 6.577051 8.976824 8.524915 12.813360 9.496712 30 C 5.864424 8.200837 7.933888 12.644177 9.045524 31 C 4.513502 6.829043 6.574369 11.408199 7.713342 32 H 6.750063 7.912170 7.014554 8.774510 7.084402 33 H 5.677942 7.566257 7.154217 11.183173 8.003300 34 H 2.417685 4.136962 3.113549 7.022922 3.710319 35 H 2.120965 4.271891 4.332028 9.781651 5.694080 36 H 3.491738 1.081029 2.215280 6.611517 2.942009 37 H 4.824534 2.747043 2.727876 4.584582 2.163027 38 H 6.862694 5.078104 4.648515 2.672579 3.409081 39 H 6.175033 5.882356 4.631273 2.673415 3.409659 40 H 3.766229 4.026576 2.681055 4.593855 2.152745 41 H 4.889912 7.112158 6.239022 9.652582 6.843386 42 H 7.644924 10.048371 9.604957 13.828765 10.569446 43 H 6.509402 8.763862 8.638425 13.543820 9.826002 44 H 3.362190 5.082789 4.954845 9.800178 6.064188 45 H 2.556702 3.870130 3.483908 8.044567 4.413732 46 H 2.756316 4.798902 4.170231 8.520038 5.051935 47 H 2.703366 4.533287 4.421762 9.433928 5.597709 48 H 3.435156 5.727180 5.397663 10.191033 6.503883 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969122 9.001194 8.951521 7.851820 6.651573 27 C 8.629573 9.523753 9.272713 8.061657 6.992809 28 C 10.015878 10.908187 10.631944 9.400236 8.358345 29 C 10.781461 11.774885 11.625482 10.447699 9.322477 30 C 10.267529 11.364178 11.378694 10.293612 9.075456 31 C 8.911660 10.034843 10.111945 9.078069 7.825092 32 H 7.842144 8.271935 7.995019 7.246029 6.760639 33 H 9.008440 9.964261 10.021279 9.128919 8.081801 34 H 5.033250 5.923270 5.770244 4.663026 3.473508 35 H 6.797713 8.063962 8.383910 7.524652 6.151384 36 H 2.939982 4.261402 5.278701 5.289905 4.290110 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177806 8.955684 8.572882 7.310725 6.345552 42 H 11.860104 12.841115 12.662304 11.464766 10.363036 43 H 11.002487 12.152004 12.249439 11.209532 9.957846 44 H 7.009826 8.164815 8.485270 7.726525 6.498002 45 H 5.332662 6.430647 6.739301 6.041351 4.860203 46 H 6.416356 7.395328 7.257581 6.091037 4.863678 47 H 6.811946 7.961177 8.093211 7.110818 5.799056 48 H 7.819025 8.911513 8.890391 7.765930 6.489637 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515591 5.422684 6.202811 6.990148 7.062972 33 H 3.023756 3.494106 3.862150 3.852099 3.419344 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761177 4.047410 5.008486 5.061358 4.101103 36 H 7.271915 8.291042 9.587808 10.018604 9.198269 37 H 8.272809 9.075209 10.448442 11.099821 10.460953 38 H 9.976789 10.542740 11.928100 12.766000 12.310984 39 H 8.078133 8.101690 9.384569 10.524641 10.513315 40 H 5.842201 6.070962 7.414485 8.425344 8.267215 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736703 3.973917 4.903727 4.955802 4.027120 45 H 3.453104 4.465714 5.684365 6.108041 5.412634 46 H 3.330251 3.685968 4.787279 5.492702 5.259218 47 H 4.009714 4.749346 5.680524 6.003731 5.435138 48 H 2.665282 3.207413 3.967535 4.284919 3.887970 31 32 33 34 35 31 C 0.000000 32 H 6.375210 0.000000 33 H 2.970138 4.162347 0.000000 34 H 4.428718 4.969357 4.922951 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828064 8.716039 8.491584 5.176621 5.218849 37 H 9.081376 8.303339 9.184851 5.562227 6.814859 38 H 10.966950 9.020292 10.801438 6.945573 8.936775 39 H 9.376435 7.299168 9.407943 4.962591 8.061073 40 H 7.075019 6.415155 7.504617 2.705078 5.604129 41 H 3.371173 5.063756 4.074935 3.175281 4.530898 42 H 3.392059 7.749062 4.614316 6.934011 6.070671 43 H 2.137671 7.868334 3.948383 6.553170 4.571866 44 H 2.794452 5.162732 2.689578 3.640505 2.568622 45 H 4.095213 4.609908 3.795314 2.551383 3.053846 46 H 4.260980 7.304634 6.152233 2.619818 3.063715 47 H 4.434543 8.526435 6.747288 3.867971 2.518158 48 H 3.081187 7.766448 5.620257 3.720713 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324955 0.000000 38 H 4.727222 2.463015 0.000000 39 H 6.303754 4.963536 4.307103 0.000000 40 H 4.756812 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734803 9.995697 7.248874 5.381761 42 H 11.086742 12.184355 13.836678 11.499569 9.446325 43 H 9.712739 11.112601 13.068032 11.481107 9.189821 44 H 5.968985 7.012500 8.966028 8.252805 6.073941 45 H 4.769151 5.426113 7.242932 6.626441 4.572976 46 H 5.815109 6.862375 8.426553 6.310625 3.969437 47 H 5.433247 7.012696 8.901430 7.516262 5.117750 48 H 6.732372 8.112311 9.908608 8.019866 5.635953 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461818 5.952275 4.506310 0.000000 45 H 4.540441 7.163625 6.065944 1.773425 0.000000 46 H 3.524197 6.456856 6.094372 4.759445 4.398747 47 H 4.917301 6.927240 6.016208 4.914886 4.843466 48 H 3.562548 5.190044 4.588582 4.421625 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596594098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052619736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000036 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2963 2761. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003053 -0.000001939 2 9 -0.000000508 -0.000001498 -0.000000873 3 9 0.000002216 0.000002845 0.000001373 4 8 0.000000660 0.000000804 0.000000477 5 7 -0.000001952 0.000000755 0.000001079 6 7 -0.000002402 0.000001425 0.000001316 7 7 -0.000002801 0.000002309 0.000002042 8 7 0.000000408 -0.000000968 -0.000000669 9 7 0.000000093 0.000001703 0.000001178 10 6 -0.000002732 0.000002263 0.000002242 11 6 -0.000002600 0.000001025 0.000001187 12 6 -0.000001305 -0.000000109 0.000000120 13 6 0.000000015 -0.000000186 -0.000000099 14 6 0.000000854 -0.000001135 -0.000001087 15 6 0.000002283 -0.000001139 -0.000001289 16 6 0.000000404 -0.000001752 -0.000001089 17 6 -0.000000262 -0.000002715 -0.000001646 18 6 0.000000034 -0.000001507 -0.000000957 19 6 0.000000001 0.000001248 0.000000762 20 6 -0.000000047 -0.000000757 -0.000000644 21 6 -0.000000773 -0.000001273 -0.000000641 22 6 -0.000000923 -0.000000526 -0.000000164 23 6 0.000000164 0.000000437 0.000000338 24 6 0.000000759 0.000000995 0.000000406 25 6 0.000000684 0.000000389 0.000000017 26 6 0.000000614 0.000000244 -0.000000008 27 6 0.000001134 0.000001384 0.000000727 28 6 0.000001548 0.000001796 0.000000740 29 6 0.000001201 0.000001050 0.000000436 30 6 0.000000446 -0.000000045 -0.000000067 31 6 0.000000291 -0.000000453 -0.000000412 32 1 -0.000003006 0.000003058 0.000002703 33 1 -0.000002247 0.000000817 0.000001033 34 1 0.000000579 0.000000502 0.000000067 35 1 0.000000404 -0.000001978 -0.000001356 36 1 -0.000000802 -0.000003287 -0.000001999 37 1 -0.000001366 -0.000002138 -0.000001050 38 1 -0.000001338 -0.000000954 -0.000000295 39 1 0.000001371 0.000001855 0.000000889 40 1 0.000001345 0.000000657 0.000000181 41 1 0.000001511 0.000001977 0.000000953 42 1 0.000001465 0.000001389 0.000000563 43 1 0.000000217 -0.000000639 -0.000000462 44 1 -0.000001835 -0.000001057 -0.000000161 45 1 -0.000001725 -0.000000683 -0.000000108 46 1 0.000002794 -0.000000362 -0.000000843 47 1 0.000002806 -0.000001858 -0.000001833 48 1 0.000002668 -0.000000854 -0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000048 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= 6.87D-11 DEPred=-2.13D-11 R=-3.23D+00 Trust test=-3.23D+00 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-4.44254612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882633D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91796 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 -0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 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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=-1.549501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981727 6.703365 2 9 0 -2.019125 10.795483 2.824707 3 9 0 2.458105 9.483318 0.049521 4 8 0 1.048858 8.394397 4.501523 5 7 0 1.084611 11.154929 5.098721 6 7 0 2.103597 10.869120 5.935405 7 7 0 2.711653 12.476437 4.463106 8 7 0 -0.528919 7.361617 6.475423 9 7 0 3.815434 4.270361 11.915544 10 6 0 3.051751 11.688492 5.515758 11 6 0 1.465384 12.105470 4.226603 12 6 0 -0.144990 10.402898 5.142850 13 6 0 -0.085087 9.167215 4.201970 14 6 0 -1.387788 8.320204 4.370315 15 6 0 -1.375314 7.097886 3.445201 16 6 0 -1.519083 7.872604 5.797878 17 6 0 -2.201535 7.295843 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742024 11.213144 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089561 6.420076 10.051924 22 6 0 0.857723 5.856839 10.892158 23 6 0 2.035655 5.320763 10.350529 24 6 0 2.253399 5.355784 8.965938 25 6 0 1.296618 5.918294 8.134726 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200296 9.326766 2.029628 28 6 0 1.345770 9.805285 0.735362 29 6 0 0.387841 10.604194 0.126930 30 6 0 -0.755479 10.928777 0.851344 31 6 0 -0.898597 10.448955 2.144232 32 1 0 4.022043 11.722460 5.992464 33 1 0 0.810999 12.491639 3.458160 34 1 0 0.855568 7.946884 5.349864 35 1 0 -2.243422 8.954075 4.123289 36 1 0 -2.739602 7.103066 8.977560 37 1 0 -0.985862 6.854405 10.483508 38 1 0 0.697905 5.836669 11.965256 39 1 0 3.166200 4.940375 8.551268 40 1 0 1.456553 5.940835 7.062123 41 1 0 1.970596 8.710535 2.476548 42 1 0 0.536249 10.961487 -0.886377 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973297 11.057950 4.870498 45 1 0 -0.280340 10.077086 6.175392 46 1 0 -0.495813 6.482836 3.648751 47 1 0 -2.271330 6.491209 3.599232 48 1 0 -1.345532 7.410963 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890317 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623641 4.241397 4.795003 0.000000 5 N 5.412416 3.864390 5.493194 2.824617 0.000000 6 N 5.910258 5.165143 6.057207 3.048401 1.349096 7 N 7.602418 5.281119 5.338799 4.407881 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619929 13.031491 8.923526 10.065970 10 C 7.191939 5.809734 5.924099 3.986392 2.080445 11 C 6.560656 3.977836 5.030823 3.744481 1.345030 12 C 4.052736 3.006708 5.793421 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900253 2.441304 3.831318 15 C 3.744721 3.804173 5.649427 2.945058 5.024435 16 C 1.735699 4.199167 7.173286 2.923546 4.247552 17 C 1.715163 6.299911 9.521807 4.943128 5.870296 18 C 2.541923 6.308951 8.757194 4.029347 5.287239 19 C 8.184716 11.505391 12.141616 7.890484 9.068965 20 C 3.980243 7.582669 9.428238 4.687318 5.980281 21 C 4.700862 8.666030 10.766714 6.000074 6.952103 22 C 6.075454 9.886871 11.544494 6.878658 7.853989 23 C 6.760071 10.151443 11.118277 6.680708 7.907179 24 C 6.290422 9.249838 9.827560 5.533090 7.067639 25 C 4.973109 7.935832 8.912294 4.403706 6.056783 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574198 28 C 7.602110 4.082693 1.345856 4.032708 4.574783 29 C 7.847050 3.620508 2.355493 4.945423 5.050495 30 C 6.924630 2.347068 3.613778 4.796094 4.634359 31 C 5.592081 1.355991 4.072803 3.683832 3.627742 32 H 7.984313 6.884016 6.540506 4.705181 3.122399 33 H 6.735188 3.359734 4.835470 4.234687 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211839 10.601492 6.004570 6.788784 37 H 4.427232 8.675077 11.297795 6.503522 7.195644 38 H 6.777358 10.748103 12.584955 7.897623 8.693833 39 H 7.115856 9.693472 9.665373 5.728336 7.407684 40 H 4.910990 7.321451 7.920156 3.569713 5.583911 41 H 6.562219 4.515097 2.593322 2.247236 3.692671 42 H 8.885880 4.508840 2.598926 5.990174 6.013278 43 H 7.365883 2.559652 4.513849 5.766150 5.371841 44 H 4.112574 2.312554 6.123382 3.364487 2.072794 45 H 3.470342 3.842728 6.736315 2.720302 2.045497 46 H 4.222264 4.647414 5.539222 2.601402 5.140876 47 H 3.518836 4.380670 6.627271 3.931908 5.938105 48 H 4.645731 3.477142 4.927384 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380605 0.000000 9 N 9.068411 11.139877 7.617361 0.000000 10 C 1.321541 1.358160 5.697719 9.826960 0.000000 11 C 2.203607 1.321642 5.615922 11.226375 2.086229 12 C 2.429331 3.594722 3.342535 9.958030 3.465684 13 C 3.269804 4.340611 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467392 10.020241 5.689193 15 C 5.703169 6.831416 3.157243 10.328866 6.705205 16 C 4.703385 6.393436 1.304071 8.880263 5.960966 17 C 5.984672 7.994718 2.304952 7.760336 7.305167 18 C 5.194360 7.310562 1.376132 6.856446 6.497377 19 C 8.138204 10.270223 6.471682 1.163244 8.984143 20 C 5.559811 7.790015 2.454844 5.389724 6.779431 21 C 6.445903 8.704091 3.724365 4.831495 7.628949 22 C 7.158530 9.412165 4.867718 3.508887 8.229679 23 C 7.090995 9.290985 5.075290 2.592341 8.059494 24 C 6.293127 8.437369 4.238788 3.509740 7.255639 25 C 5.477126 7.648030 2.858155 4.832671 6.575308 26 C 3.964585 4.233875 4.395561 11.256473 4.548126 27 C 4.295335 4.257517 5.159175 11.407783 4.599863 28 C 5.361576 4.785057 6.514159 12.717354 5.413781 29 C 6.062374 5.263822 7.187358 13.814385 6.108321 30 C 5.833142 5.240332 6.663799 13.698330 6.068684 31 C 4.854143 4.745711 5.331747 12.485017 5.339372 32 H 2.100447 2.150474 6.321507 9.521520 1.081605 33 H 3.231117 2.150031 6.100523 12.171416 3.146382 34 H 3.231083 4.974761 1.877825 8.086147 4.341702 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847952 8.886484 3.348829 7.721688 8.157817 37 H 6.807931 9.029070 4.065809 5.637416 8.021799 38 H 7.978761 10.218804 5.828278 3.489238 9.021111 39 H 6.566726 8.585564 4.881132 3.491243 7.400305 40 H 5.096680 7.144527 2.510964 5.648938 6.162099 41 H 4.079322 4.321759 4.904912 10.593074 4.390207 42 H 7.000130 5.970295 8.263760 14.812609 6.916908 43 H 6.638028 5.933155 7.425975 14.616240 6.853805 44 H 3.261435 3.969500 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743279 9.134701 3.759599 46 H 5.587952 6.846479 2.960308 9.582367 6.570372 47 H 6.615421 7.835774 3.473626 10.542386 7.682449 48 H 6.030454 6.810518 4.158383 11.272830 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505849 1.501839 2.481118 17 C 7.160560 4.732107 4.781805 3.914735 4.692339 18 C 6.613924 4.330556 4.227250 3.662228 4.346127 19 C 10.268397 8.882168 8.852264 8.889933 9.229545 20 C 7.312350 5.297715 5.226337 4.916487 5.464770 21 C 8.287094 6.321784 6.462876 6.129973 6.764716 22 C 9.156651 7.397745 7.523702 7.324269 7.872980 23 C 9.157507 7.596264 7.556290 7.515289 7.904203 24 C 8.284958 6.770645 6.533829 6.570067 6.832350 25 C 7.320045 5.580432 5.284994 5.210182 5.524699 26 C 3.187386 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631826 3.688566 28 C 4.182573 4.690997 3.804189 4.784422 4.698674 29 C 4.496915 5.048156 4.346782 5.135736 5.139439 30 C 4.208231 4.366493 3.844374 4.425790 4.667763 31 C 3.559314 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522502 4.802870 5.820026 34 H 4.350567 2.660071 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079452 5.685587 5.840669 4.953335 5.698096 37 H 8.528256 6.466954 6.754125 6.299305 7.053277 38 H 9.988676 8.252645 8.483762 8.258401 8.858907 39 H 8.540146 7.240197 6.881384 7.045738 7.166040 40 H 6.785497 5.114543 4.578936 4.582303 4.737126 41 H 3.852728 3.801179 2.722401 3.875236 3.838495 42 H 5.321141 6.093248 5.431090 6.189596 6.110977 43 H 4.874660 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032364 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204964 6.706514 27 C 4.869221 7.215420 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976825 8.524916 12.813363 9.496714 30 C 5.864424 8.200839 7.933890 12.644181 9.045526 31 C 4.513503 6.829046 6.574373 11.408202 7.713345 32 H 6.750061 7.912174 7.014553 8.774500 7.084399 33 H 5.677943 7.566270 7.154222 11.183169 8.003303 34 H 2.417685 4.136965 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747035 2.727877 4.584581 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048371 9.604958 13.828769 10.569448 43 H 6.509403 8.763865 8.638428 13.543823 9.826005 44 H 3.362193 5.082798 4.954851 9.800179 6.064192 45 H 2.556705 3.870140 3.483915 8.044568 4.413736 46 H 2.756317 4.798899 4.170233 8.520045 5.051938 47 H 2.703363 4.533278 4.421756 9.433928 5.597706 48 H 3.435156 5.727176 5.397663 10.191039 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969140 9.001209 8.951524 7.851809 6.651560 27 C 8.629589 9.523769 9.272717 8.061645 6.992795 28 C 10.015895 10.908204 10.631948 9.400225 8.358331 29 C 10.781478 11.774901 11.625485 10.447687 9.322463 30 C 10.267546 11.364194 11.378697 10.293601 9.075444 31 C 8.911678 10.034859 10.111948 9.078058 7.825080 32 H 7.842179 8.271966 7.995010 7.245979 6.760589 33 H 9.008474 9.964290 10.021277 9.128886 8.081767 34 H 5.033267 5.923285 5.770248 4.663016 3.473493 35 H 6.797719 8.063966 8.383912 7.524649 6.151380 36 H 2.939975 4.261398 5.278705 5.289914 4.290119 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145172 1.084696 41 H 8.177822 8.955700 8.572886 7.310713 6.345537 42 H 11.860121 12.841131 12.662307 11.464755 10.363023 43 H 11.002504 12.152019 12.249442 11.209521 9.957835 44 H 7.009853 8.164838 8.485273 7.726506 6.497982 45 H 5.332693 6.430672 6.739303 6.041330 4.860178 46 H 6.416354 7.395327 7.257587 6.091049 4.863690 47 H 6.811931 7.961166 8.093211 7.110829 5.799068 48 H 7.819024 8.911514 8.890397 7.765939 6.489645 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422700 6.202831 6.990166 7.062985 33 H 3.023744 3.494092 3.862138 3.852091 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061356 4.101102 36 H 7.271918 8.291043 9.587808 10.018605 9.198270 37 H 8.272839 9.075238 10.448471 11.099850 10.460983 38 H 9.976812 10.542764 11.928124 12.766025 12.311008 39 H 8.078111 8.101666 9.384545 10.524618 10.513294 40 H 5.842172 6.070930 7.414455 8.425316 8.267189 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973921 4.903733 4.955808 4.027124 45 H 3.453105 4.465716 5.684368 6.108044 5.412635 46 H 3.330246 3.685957 4.787268 5.492692 5.259211 47 H 4.009712 4.749340 5.680516 6.003725 5.435135 48 H 2.665281 3.207408 3.967528 4.284912 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375218 0.000000 33 H 2.970132 4.162347 0.000000 34 H 4.428717 4.969353 4.922939 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828067 8.716044 8.491599 5.176625 5.218848 37 H 9.081405 8.303405 9.184913 5.562254 6.814870 38 H 10.966974 9.020347 10.801486 6.945593 8.936782 39 H 9.376414 7.299083 9.407885 4.962570 8.061067 40 H 7.074993 6.415067 7.504553 2.705040 5.604121 41 H 3.371173 5.063772 4.074920 3.175279 4.530895 42 H 3.392059 7.749083 4.614310 6.934010 6.070669 43 H 2.137670 7.868345 3.948383 6.553170 4.571866 44 H 2.794455 5.162732 2.689586 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551381 3.053845 46 H 4.260976 7.304633 6.152219 2.619819 3.063714 47 H 4.434543 8.526434 6.747282 3.867970 2.518159 48 H 3.081185 7.766454 5.620247 3.720716 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324934 0.000000 38 H 4.727214 2.463013 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756826 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734831 9.995721 7.248848 5.381726 42 H 11.086742 12.184384 13.836703 11.499546 9.446298 43 H 9.712741 11.112630 13.068056 11.481086 9.189796 44 H 5.968995 7.012548 8.966063 8.252771 6.073900 45 H 4.769162 5.426168 7.242970 6.626403 4.572926 46 H 5.815107 6.862369 8.426550 6.310641 3.969458 47 H 5.433236 7.012673 8.901412 7.516281 5.117776 48 H 6.732367 8.112309 9.908607 8.019877 5.635965 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952280 4.506314 0.000000 45 H 4.540443 7.163627 6.065946 1.773424 0.000000 46 H 3.524185 6.456845 6.094367 4.759446 4.398747 47 H 4.917293 6.927234 6.016207 4.914889 4.843465 48 H 3.562543 5.190036 4.588578 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593825554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049851340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000031 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2037 1036. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2792 2673. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000171 -0.000003115 -0.000002004 2 9 -0.000000434 -0.000001533 -0.000000890 3 9 0.000002200 0.000002865 0.000001361 4 8 0.000000639 0.000000797 0.000000301 5 7 -0.000002063 0.000000735 0.000000790 6 7 -0.000002223 0.000001453 0.000001508 7 7 -0.000002862 0.000002227 0.000002045 8 7 0.000000395 -0.000000907 -0.000000686 9 7 0.000000010 0.000001785 0.000001101 10 6 -0.000002758 0.000002292 0.000002114 11 6 -0.000002309 0.000001284 0.000001441 12 6 -0.000001524 -0.000000525 0.000000053 13 6 0.000000240 -0.000000051 -0.000000140 14 6 0.000000727 -0.000001371 -0.000000935 15 6 0.000002401 -0.000001041 -0.000001184 16 6 0.000000373 -0.000001592 -0.000001214 17 6 -0.000000439 -0.000002659 -0.000001665 18 6 -0.000000014 -0.000001487 -0.000000985 19 6 0.000000087 0.000001143 0.000000816 20 6 -0.000000008 -0.000000826 -0.000000454 21 6 -0.000000729 -0.000001228 -0.000000658 22 6 -0.000000631 -0.000000628 -0.000000256 23 6 -0.000000132 0.000000609 0.000000321 24 6 0.000000747 0.000000968 0.000000477 25 6 0.000000769 0.000000258 0.000000080 26 6 0.000000501 0.000000298 0.000000108 27 6 0.000001291 0.000001414 0.000000578 28 6 0.000001520 0.000001753 0.000000887 29 6 0.000001209 0.000001078 0.000000403 30 6 0.000000552 -0.000000053 -0.000000209 31 6 0.000000115 -0.000000408 -0.000000220 32 1 -0.000003052 0.000003079 0.000002651 33 1 -0.000002287 0.000000774 0.000001042 34 1 0.000000545 0.000000431 0.000000273 35 1 0.000000357 -0.000001940 -0.000001361 36 1 -0.000000714 -0.000003335 -0.000001978 37 1 -0.000001392 -0.000002069 -0.000001058 38 1 -0.000001325 -0.000000928 -0.000000328 39 1 0.000001338 0.000001831 0.000000904 40 1 0.000001312 0.000000661 0.000000098 41 1 0.000001502 0.000001978 0.000000941 42 1 0.000001446 0.000001389 0.000000591 43 1 0.000000212 -0.000000643 -0.000000472 44 1 -0.000001854 -0.000000983 -0.000000305 45 1 -0.000001740 -0.000000657 -0.000000001 46 1 0.000002741 -0.000000369 -0.000000865 47 1 0.000002769 -0.000001898 -0.000001856 48 1 0.000002666 -0.000000858 -0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000001387 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 0.000000031 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= -6.28D-11 DEPred=-1.55D-11 R= 4.05D+00 Trust test= 4.05D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.61947440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882623D-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 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.341478D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981725 6.703364 2 9 0 -2.019127 10.795478 2.824706 3 9 0 2.458113 9.483330 0.049527 4 8 0 1.048859 8.394394 4.501524 5 7 0 1.084606 11.154929 5.098722 6 7 0 2.103595 10.869119 5.935402 7 7 0 2.711642 12.476447 4.463111 8 7 0 -0.528919 7.361614 6.475421 9 7 0 3.815433 4.270358 11.915542 10 6 0 3.051746 11.688497 5.515757 11 6 0 1.465373 12.105477 4.226609 12 6 0 -0.144993 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387788 8.320200 4.370313 15 6 0 -1.375310 7.097882 3.445199 16 6 0 -1.519083 7.872601 5.797875 17 6 0 -2.201534 7.295843 8.059983 18 6 0 -0.887850 7.036260 7.763464 19 6 0 3.017119 4.742021 11.213142 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089549 6.420101 10.051925 22 6 0 0.857735 5.856863 10.892159 23 6 0 2.035654 5.320761 10.350527 24 6 0 2.253386 5.355757 8.965934 25 6 0 1.296605 5.918268 8.134722 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200300 9.326770 2.029631 28 6 0 1.345776 9.805292 0.735366 29 6 0 0.387847 10.604200 0.126934 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448953 2.144233 32 1 0 4.022038 11.722465 5.992461 33 1 0 0.810985 12.491648 3.458170 34 1 0 0.855569 7.946881 5.349865 35 1 0 -2.243422 8.954070 4.123286 36 1 0 -2.739600 7.103067 8.977560 37 1 0 -0.985839 6.854451 10.483510 38 1 0 0.697928 5.836713 11.965259 39 1 0 3.166177 4.940328 8.551262 40 1 0 1.456531 5.940791 7.062117 41 1 0 1.970601 8.710541 2.476551 42 1 0 0.536255 10.961495 -0.886372 43 1 0 -1.537081 11.549959 0.426747 44 1 0 -0.973301 11.057945 4.870497 45 1 0 -0.280344 10.077082 6.175392 46 1 0 -0.495810 6.482832 3.648752 47 1 0 -2.271327 6.491205 3.599228 48 1 0 -1.345525 7.410959 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412411 3.864390 5.493189 2.824619 0.000000 6 N 5.910256 5.165142 6.057196 3.048399 1.349096 7 N 7.602414 5.281118 5.338796 4.407888 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346033 9 N 9.345298 12.619928 13.031489 8.923524 10.065971 10 C 7.191936 5.809732 5.924089 3.986394 2.080445 11 C 6.560650 3.977835 5.030824 3.744488 1.345030 12 C 4.052732 3.006708 5.793418 2.422943 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744724 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199165 7.173287 2.923546 4.247551 17 C 1.715163 6.299908 9.521807 4.943126 5.870292 18 C 2.541923 6.308949 8.757194 4.029345 5.287236 19 C 8.184715 11.505389 12.141614 7.890482 9.068965 20 C 3.980243 7.582667 9.428238 4.687316 5.980280 21 C 4.700863 8.666020 10.766705 6.000064 6.952084 22 C 6.075454 9.886862 11.544485 6.878649 7.853973 23 C 6.760070 10.151441 11.118276 6.680706 7.907179 24 C 6.290420 9.249843 9.827567 5.533097 7.067657 25 C 4.973107 7.935838 8.912303 4.403715 6.056803 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423440 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574779 29 C 7.847050 3.620509 2.355493 4.945424 5.050490 30 C 6.924629 2.347068 3.613778 4.796094 4.634355 31 C 5.592079 1.355991 4.072803 3.683832 3.627740 32 H 7.984312 6.884014 6.540493 4.705183 3.122399 33 H 6.735181 3.359733 4.835479 4.234696 2.133798 34 H 4.082472 4.770199 5.746512 0.978423 3.226004 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211837 10.601492 6.004568 6.788779 37 H 4.427233 8.675059 11.297779 6.503505 7.195610 38 H 6.777359 10.748090 12.584941 7.897609 8.693807 39 H 7.115854 9.693482 9.665388 5.728350 7.407715 40 H 4.910987 7.321463 7.920174 3.569734 5.583949 41 H 6.562220 4.515097 2.593321 2.247237 3.692668 42 H 8.885880 4.508840 2.598926 5.990174 6.013273 43 H 7.365882 2.559652 4.513849 5.766150 5.371838 44 H 4.112569 2.312553 6.123379 3.364487 2.072793 45 H 3.470337 3.842728 6.736313 2.720304 2.045498 46 H 4.222266 4.647414 5.539230 2.601402 5.140877 47 H 3.518841 4.380668 6.627276 3.931908 5.938105 48 H 4.645734 3.477143 4.927388 3.335226 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418636 6.380607 0.000000 9 N 9.068413 11.139882 7.617360 0.000000 10 C 1.321541 1.358160 5.697722 9.826965 0.000000 11 C 2.203607 1.321642 5.615923 11.226378 2.086229 12 C 2.429332 3.594723 3.342534 9.958028 3.465685 13 C 3.269802 4.340614 2.936963 9.934407 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157242 10.328863 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984670 7.994713 2.304952 7.760335 7.305165 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138206 10.270228 6.471681 1.163244 8.984148 20 C 5.559811 7.790016 2.454844 5.389723 6.779433 21 C 6.445883 8.704071 3.724362 4.831495 7.628929 22 C 7.158513 9.412147 4.867716 3.508887 8.229661 23 C 7.090996 9.290989 5.075290 2.592341 8.059498 24 C 6.293149 8.437395 4.238789 3.509739 7.255666 25 C 5.477149 7.648056 2.858158 4.832670 6.575335 26 C 3.964580 4.233876 4.395560 11.256471 4.548122 27 C 4.295327 4.257516 5.159175 11.407781 4.599857 28 C 5.361566 4.785054 6.514160 12.717351 5.413772 29 C 6.062366 5.263817 7.187358 13.814383 6.108312 30 C 5.833136 5.240328 6.663798 13.698328 6.068677 31 C 4.854139 4.745709 5.331746 12.485015 5.339368 32 H 2.100447 2.150474 6.321510 9.521527 1.081604 33 H 3.231117 2.150031 6.100524 12.171419 3.146382 34 H 3.231083 4.974767 1.877824 8.086145 4.341705 35 H 5.084067 6.088947 3.317827 10.925481 6.120038 36 H 6.847949 8.886479 3.348828 7.721686 8.157814 37 H 6.807896 9.029032 4.065804 5.637416 8.021761 38 H 7.978733 10.218774 5.828275 3.489238 9.021081 39 H 6.566762 8.585609 4.881135 3.491242 7.400349 40 H 5.096724 7.144574 2.510968 5.648938 6.162147 41 H 4.079314 4.321760 4.904913 10.593072 4.390201 42 H 7.000121 5.970289 8.263761 14.812607 6.916898 43 H 6.638023 5.933150 7.425974 14.616238 6.853798 44 H 3.261436 3.969498 4.054149 10.892014 4.124919 45 H 2.523506 4.200100 2.743278 9.134700 3.759600 46 H 5.587951 6.846485 2.960307 9.582363 6.570374 47 H 6.615421 7.835777 3.473627 10.542386 7.682450 48 H 6.030451 6.810520 4.158381 11.272826 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160554 4.732102 4.781803 3.914735 4.692341 18 C 6.613922 4.330552 4.227248 3.662228 4.346127 19 C 10.268400 8.882167 8.852262 8.889932 9.229543 20 C 7.312349 5.297713 5.226335 4.916486 5.464770 21 C 8.287074 6.321767 6.462865 6.129969 6.764717 22 C 9.156634 7.397730 7.523693 7.324266 7.872981 23 C 9.157509 7.596262 7.556288 7.515288 7.904201 24 C 8.284979 6.770656 6.533835 6.570068 6.832346 25 C 7.320067 5.580446 5.285002 5.210184 5.524694 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631828 3.688570 28 C 4.182574 4.690995 3.804189 4.784423 4.698678 29 C 4.496914 5.048154 4.346782 5.135737 5.139443 30 C 4.208229 4.366492 3.844374 4.425791 4.667765 31 C 3.559314 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522507 4.802872 5.820031 34 H 4.350573 2.660071 1.921381 2.476194 3.053747 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079445 5.685582 5.840667 4.953335 5.698098 37 H 8.528219 6.466925 6.754108 6.299298 7.053281 38 H 9.988647 8.252623 8.483749 8.258397 8.858910 39 H 8.540182 7.240218 6.881396 7.045741 7.166033 40 H 6.785538 5.114570 4.578954 4.582307 4.737117 41 H 3.852732 3.801177 2.722401 3.875239 3.838499 42 H 5.321140 6.093246 5.431090 6.189597 6.110982 43 H 4.874658 5.049287 4.694473 5.099544 5.381284 44 H 2.731126 1.090579 2.193337 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982834 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717579 1.402858 26 C 3.850555 6.217557 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577050 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200838 7.933889 12.644179 9.045525 31 C 4.513502 6.829044 6.574371 11.408200 7.713343 32 H 6.750062 7.912173 7.014554 8.774507 7.084402 33 H 5.677943 7.566263 7.154219 11.183172 8.003301 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882358 4.631274 2.673415 3.409659 40 H 3.766228 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763863 8.638426 13.543821 9.826003 44 H 3.362191 5.082793 4.954847 9.800179 6.064189 45 H 2.556703 3.870135 3.483911 8.044567 4.413733 46 H 2.756316 4.798900 4.170232 8.520041 5.051936 47 H 2.703364 4.533283 4.421759 9.433928 5.597708 48 H 3.435156 5.727178 5.397663 10.191036 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969129 9.001200 8.951522 7.851815 6.651567 27 C 8.629580 9.523760 9.272715 8.061652 6.992803 28 C 10.015885 10.908194 10.631946 9.400232 8.358339 29 C 10.781468 11.774892 11.625483 10.447694 9.322471 30 C 10.267536 11.364185 11.378695 10.293607 9.075451 31 C 8.911667 10.034850 10.111946 9.078064 7.825087 32 H 7.842160 8.271949 7.995016 7.246009 6.760619 33 H 9.008454 9.964273 10.021278 9.128905 8.081787 34 H 5.033257 5.923276 5.770246 4.663022 3.473502 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939979 4.261400 5.278703 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955691 8.572884 7.310720 6.345546 42 H 11.860111 12.841122 12.662306 11.464762 10.363031 43 H 11.002494 12.152010 12.249440 11.209527 9.957842 44 H 7.009837 8.164825 8.485271 7.726517 6.497993 45 H 5.332675 6.430658 6.739302 6.041342 4.860193 46 H 6.416355 7.395327 7.257583 6.091043 4.863683 47 H 6.811940 7.961172 8.093212 7.110823 5.799061 48 H 7.819024 8.911514 8.890394 7.765934 6.489640 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515594 5.422691 6.202820 6.990156 7.062977 33 H 3.023752 3.494101 3.862146 3.852096 3.419342 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061356 4.101102 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272821 9.075221 10.448454 11.099833 10.460965 38 H 9.976799 10.542750 11.928110 12.766011 12.310994 39 H 8.078124 8.101680 9.384560 10.524632 10.513306 40 H 5.842189 6.070949 7.414472 8.425333 8.267204 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736705 3.973919 4.903730 4.955805 4.027121 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685964 4.787274 5.492697 5.259215 47 H 4.009713 4.749343 5.680520 6.003728 5.435137 48 H 2.665282 3.207410 3.967531 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970135 4.162347 0.000000 34 H 4.428718 4.969355 4.922946 0.000000 35 H 2.821326 7.100269 4.720830 3.481762 0.000000 36 H 7.828065 8.716043 8.491591 5.176623 5.218849 37 H 9.081388 8.303368 9.184877 5.562239 6.814864 38 H 10.966960 9.020316 10.801458 6.945581 8.936778 39 H 9.376426 7.299133 9.407919 4.962582 8.061071 40 H 7.075008 6.415118 7.504591 2.705062 5.604126 41 H 3.371173 5.063764 4.074930 3.175280 4.530897 42 H 3.392059 7.749071 4.614314 6.934011 6.070669 43 H 2.137670 7.868338 3.948383 6.553170 4.571866 44 H 2.794453 5.162732 2.689581 3.640505 2.568623 45 H 4.095213 4.609907 3.795316 2.551382 3.053846 46 H 4.260978 7.304634 6.152228 2.619819 3.063715 47 H 4.434543 8.526435 6.747286 3.867971 2.518158 48 H 3.081186 7.766450 5.620253 3.720714 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324946 0.000000 38 H 4.727218 2.463014 0.000000 39 H 6.303758 4.963535 4.307103 0.000000 40 H 4.756818 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734815 9.995707 7.248864 5.381746 42 H 11.086742 12.184367 13.836688 11.499560 9.446314 43 H 9.712739 11.112613 13.068042 11.481098 9.189810 44 H 5.968990 7.012520 8.966043 8.252791 6.073923 45 H 4.769156 5.426136 7.242948 6.626425 4.572955 46 H 5.815108 6.862372 8.426552 6.310632 3.969446 47 H 5.433241 7.012687 8.901422 7.516270 5.117761 48 H 6.732370 8.112310 9.908608 8.019871 5.635958 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506311 0.000000 45 H 4.540442 7.163626 6.065945 1.773425 0.000000 46 H 3.524191 6.456851 6.094370 4.759446 4.398747 47 H 4.917297 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190041 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595263286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051289001 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2395 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3617 722. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000271 -0.000003087 -0.000001946 2 9 -0.000000498 -0.000001504 -0.000000883 3 9 0.000002194 0.000002856 0.000001379 4 8 0.000000652 0.000000806 0.000000399 5 7 -0.000002065 0.000000726 0.000000979 6 7 -0.000002277 0.000001398 0.000001415 7 7 -0.000002858 0.000002238 0.000002093 8 7 0.000000445 -0.000000964 -0.000000682 9 7 0.000000028 0.000001751 0.000001120 10 6 -0.000002756 0.000002325 0.000002152 11 6 -0.000002394 0.000001162 0.000001238 12 6 -0.000001400 -0.000000270 0.000000116 13 6 0.000000123 -0.000000139 -0.000000087 14 6 0.000000807 -0.000001223 -0.000001033 15 6 0.000002326 -0.000001108 -0.000001255 16 6 0.000000372 -0.000001687 -0.000001135 17 6 -0.000000349 -0.000002696 -0.000001643 18 6 -0.000000005 -0.000001490 -0.000000966 19 6 0.000000177 0.000001129 0.000000906 20 6 -0.000000028 -0.000000787 -0.000000562 21 6 -0.000000776 -0.000001253 -0.000000673 22 6 -0.000000912 -0.000000531 -0.000000164 23 6 0.000000019 0.000000522 0.000000289 24 6 0.000000778 0.000000995 0.000000340 25 6 0.000000692 0.000000363 0.000000029 26 6 0.000000574 0.000000271 0.000000041 27 6 0.000001197 0.000001391 0.000000667 28 6 0.000001558 0.000001781 0.000000762 29 6 0.000001183 0.000001060 0.000000445 30 6 0.000000494 -0.000000053 -0.000000123 31 6 0.000000235 -0.000000423 -0.000000370 32 1 -0.000003040 0.000003057 0.000002685 33 1 -0.000002285 0.000000796 0.000001016 34 1 0.000000551 0.000000491 0.000000134 35 1 0.000000390 -0.000001965 -0.000001359 36 1 -0.000000767 -0.000003301 -0.000002001 37 1 -0.000001367 -0.000002126 -0.000001055 38 1 -0.000001327 -0.000000959 -0.000000285 39 1 0.000001382 0.000001845 0.000000903 40 1 0.000001338 0.000000664 0.000000158 41 1 0.000001511 0.000001973 0.000000958 42 1 0.000001459 0.000001387 0.000000575 43 1 0.000000219 -0.000000643 -0.000000462 44 1 -0.000001838 -0.000001023 -0.000000213 45 1 -0.000001729 -0.000000670 -0.000000063 46 1 0.000002777 -0.000000363 -0.000000849 47 1 0.000002792 -0.000001870 -0.000001839 48 1 0.000002667 -0.000000853 -0.000001148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001388 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 0.000000035 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= 6.64D-11 DEPred=-5.34D-12 R=-1.24D+01 Trust test=-1.24D+01 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.45425781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 -0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 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-0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.499002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981725 6.703365 2 9 0 -2.019124 10.795486 2.824708 3 9 0 2.458102 9.483314 0.049519 4 8 0 1.048858 8.394397 4.501523 5 7 0 1.084612 11.154929 5.098720 6 7 0 2.103598 10.869121 5.935405 7 7 0 2.711656 12.476436 4.463104 8 7 0 -0.528919 7.361619 6.475424 9 7 0 3.815434 4.270361 11.915545 10 6 0 3.051753 11.688492 5.515756 11 6 0 1.465386 12.105469 4.226601 12 6 0 -0.144989 10.402899 5.142850 13 6 0 -0.085087 9.167215 4.201970 14 6 0 -1.387788 8.320206 4.370316 15 6 0 -1.375315 7.097888 3.445202 16 6 0 -1.519083 7.872606 5.797878 17 6 0 -2.201536 7.295841 8.059983 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017120 4.742024 11.213145 20 6 0 0.112478 6.452950 8.663846 21 6 0 -0.089565 6.420068 10.051924 22 6 0 0.857719 5.856832 10.892158 23 6 0 2.035655 5.320763 10.350530 24 6 0 2.253402 5.355792 8.965939 25 6 0 1.296621 5.918302 8.134727 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200295 9.326764 2.029627 28 6 0 1.345769 9.805282 0.735361 29 6 0 0.387840 10.604192 0.126929 30 6 0 -0.755479 10.928777 0.851344 31 6 0 -0.898597 10.448956 2.144233 32 1 0 4.022045 11.722459 5.992462 33 1 0 0.811002 12.491637 3.458158 34 1 0 0.855568 7.946885 5.349865 35 1 0 -2.243422 8.954077 4.123290 36 1 0 -2.739603 7.103063 8.977559 37 1 0 -0.985869 6.854391 10.483507 38 1 0 0.697898 5.836656 11.965255 39 1 0 3.166207 4.940389 8.551270 40 1 0 1.456560 5.940849 7.062125 41 1 0 1.970595 8.710533 2.476547 42 1 0 0.536247 10.961484 -0.886378 43 1 0 -1.537083 11.549960 0.426746 44 1 0 -0.973296 11.057952 4.870498 45 1 0 -0.280338 10.077087 6.175392 46 1 0 -0.495815 6.482837 3.648752 47 1 0 -2.271332 6.491211 3.599234 48 1 0 -1.345533 7.410965 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412419 3.864390 5.493195 2.824617 0.000000 6 N 5.910261 5.165142 6.057209 3.048401 1.349096 7 N 7.602421 5.281119 5.338800 4.407881 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346033 9 N 9.345299 12.619930 13.031492 8.923527 10.065971 10 C 7.191942 5.809733 5.924101 3.986392 2.080445 11 C 6.560659 3.977835 5.030824 3.744480 1.345030 12 C 4.052739 3.006707 5.793421 2.422942 1.442018 13 C 4.016827 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900253 2.441304 3.831318 15 C 3.744720 3.804173 5.649426 2.945058 5.024435 16 C 1.735699 4.199168 7.173285 2.923547 4.247552 17 C 1.715163 6.299912 9.521807 4.943129 5.870299 18 C 2.541923 6.308952 8.757194 4.029348 5.287241 19 C 8.184716 11.505391 12.141617 7.890485 9.068965 20 C 3.980243 7.582669 9.428239 4.687318 5.980283 21 C 4.700862 8.666033 10.766717 6.000077 6.952110 22 C 6.075454 9.886873 11.544497 6.878661 7.853995 23 C 6.760071 10.151444 11.118278 6.680708 7.907179 24 C 6.290422 9.249836 9.827558 5.533087 7.067634 25 C 4.973109 7.935830 8.912292 4.403704 6.056778 26 C 5.254106 2.376366 3.627589 2.356926 2.961220 27 C 6.423440 3.626838 2.351045 2.646226 3.574199 28 C 7.602110 4.082693 1.345856 4.032708 4.574784 29 C 7.847050 3.620508 2.355493 4.945423 5.050495 30 C 6.924631 2.347068 3.613778 4.796094 4.634359 31 C 5.592082 1.355991 4.072803 3.683832 3.627742 32 H 7.984316 6.884016 6.540509 4.705182 3.122399 33 H 6.735191 3.359733 4.835469 4.234686 2.133798 34 H 4.082474 4.770199 5.746511 0.978423 3.226002 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211841 10.601492 6.004571 6.788788 37 H 4.427231 8.675082 11.297800 6.503527 7.195656 38 H 6.777358 10.748107 12.584959 7.897627 8.693842 39 H 7.115857 9.693468 9.665368 5.728332 7.407675 40 H 4.910991 7.321446 7.920151 3.569706 5.583900 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013278 43 H 7.365884 2.559652 4.513849 5.766150 5.371841 44 H 4.112577 2.312553 6.123383 3.364487 2.072794 45 H 3.470345 3.842728 6.736315 2.720302 2.045497 46 H 4.222263 4.647414 5.539221 2.601402 5.140876 47 H 3.518834 4.380671 6.627270 3.931908 5.938105 48 H 4.645730 3.477143 4.927383 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418635 6.380604 0.000000 9 N 9.068411 11.139877 7.617361 0.000000 10 C 1.321541 1.358160 5.697719 9.826961 0.000000 11 C 2.203607 1.321642 5.615921 11.226375 2.086229 12 C 2.429331 3.594722 3.342535 9.958030 3.465684 13 C 3.269805 4.340611 2.936964 9.934409 4.233514 14 C 4.597418 5.838519 2.467393 10.020242 5.689193 15 C 5.703170 6.831415 3.157244 10.328867 6.705205 16 C 4.703386 6.393436 1.304071 8.880264 5.960967 17 C 5.984676 7.994721 2.304951 7.760336 7.305171 18 C 5.194362 7.310564 1.376132 6.856446 6.497379 19 C 8.138205 10.270223 6.471682 1.163244 8.984144 20 C 5.559813 7.790016 2.454844 5.389724 6.779433 21 C 6.445911 8.704099 3.724366 4.831495 7.628957 22 C 7.158537 9.412172 4.867718 3.508887 8.229686 23 C 7.090995 9.290986 5.075291 2.592341 8.059495 24 C 6.293121 8.437363 4.238788 3.509740 7.255633 25 C 5.477120 7.648024 2.858155 4.832671 6.575302 26 C 3.964586 4.233875 4.395561 11.256474 4.548126 27 C 4.295337 4.257517 5.159175 11.407784 4.599864 28 C 5.361577 4.785057 6.514159 12.717354 5.413782 29 C 6.062376 5.263822 7.187358 13.814386 6.108322 30 C 5.833143 5.240332 6.663799 13.698331 6.068684 31 C 4.854143 4.745710 5.331747 12.485018 5.339372 32 H 2.100447 2.150474 6.321507 9.521520 1.081604 33 H 3.231117 2.150031 6.100522 12.171417 3.146382 34 H 3.231083 4.974760 1.877825 8.086148 4.341702 35 H 5.084067 6.088947 3.317827 10.925482 6.120038 36 H 6.847956 8.886488 3.348829 7.721689 8.157821 37 H 6.807944 9.029083 4.065810 5.637416 8.021812 38 H 7.978771 10.218815 5.828279 3.489238 9.021123 39 H 6.566715 8.585553 4.881132 3.491243 7.400293 40 H 5.096668 7.144514 2.510962 5.648938 6.162086 41 H 4.079324 4.321759 4.904912 10.593075 4.390209 42 H 7.000131 5.970296 8.263760 14.812610 6.916909 43 H 6.638029 5.933155 7.425975 14.616241 6.853805 44 H 3.261435 3.969501 4.054150 10.892015 4.124919 45 H 2.523503 4.200100 2.743278 9.134701 3.759599 46 H 5.587953 6.846478 2.960309 9.582368 6.570372 47 H 6.615421 7.835774 3.473627 10.542387 7.682449 48 H 6.030455 6.810518 4.158383 11.272831 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501838 2.481117 17 C 7.160563 4.732110 4.781806 3.914735 4.692337 18 C 6.613926 4.330557 4.227251 3.662228 4.346127 19 C 10.268398 8.882168 8.852264 8.889933 9.229546 20 C 7.312351 5.297716 5.226338 4.916487 5.464770 21 C 8.287101 6.321789 6.462879 6.129973 6.764715 22 C 9.156657 7.397749 7.523705 7.324270 7.872980 23 C 9.157507 7.596265 7.556291 7.515290 7.904204 24 C 8.284952 6.770641 6.533826 6.570067 6.832352 25 C 7.320039 5.580428 5.284992 5.210182 5.524701 26 C 3.187385 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558090 2.529177 3.631826 3.688565 28 C 4.182573 4.690998 3.804189 4.784421 4.698672 29 C 4.496915 5.048156 4.346782 5.135736 5.139438 30 C 4.208231 4.366493 3.844374 4.425790 4.667762 31 C 3.559313 3.092208 2.557135 3.118707 3.626216 32 H 3.130730 4.452780 5.157874 6.593404 7.550278 33 H 1.080671 2.848672 3.522501 4.802869 5.820025 34 H 4.350566 2.660070 1.921380 2.476194 3.053748 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079456 5.685590 5.840670 4.953335 5.698094 37 H 8.528268 6.466963 6.754130 6.299306 7.053276 38 H 9.988685 8.252651 8.483767 8.258403 8.858907 39 H 8.540136 7.240190 6.881380 7.045737 7.166042 40 H 6.785486 5.114534 4.578930 4.582302 4.737128 41 H 3.852728 3.801179 2.722402 3.875236 3.838494 42 H 5.321141 6.093249 5.431090 6.189595 6.110976 43 H 4.874660 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982826 4.209785 2.771396 2.166148 1.092356 47 H 6.773222 4.712259 3.507699 2.172657 1.092990 48 H 5.769080 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610506 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942775 3.759972 2.451512 2.424577 25 C 4.148296 3.760360 2.481851 3.717580 1.402858 26 C 3.850555 6.217559 5.716517 10.204965 6.706514 27 C 4.869221 7.215421 6.517949 10.423900 7.311293 28 C 6.129576 8.516499 7.877232 11.756443 8.695977 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933891 12.644182 9.045527 31 C 4.513503 6.829047 6.574373 11.408203 7.713345 32 H 6.750062 7.912177 7.014555 8.774501 7.084401 33 H 5.677944 7.566273 7.154223 11.183170 8.003304 34 H 2.417685 4.136966 3.113553 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611522 2.942011 37 H 4.824541 2.747034 2.727877 4.584582 2.163028 38 H 6.862699 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766225 4.026585 2.681057 4.593855 2.152746 41 H 4.889910 7.112158 6.239023 9.652587 6.843387 42 H 7.644922 10.048371 9.604958 13.828769 10.569448 43 H 6.509403 8.763865 8.638428 13.543824 9.826005 44 H 3.362194 5.082801 4.954852 9.800180 6.064193 45 H 2.556705 3.870144 3.483916 8.044568 4.413737 46 H 2.756317 4.798898 4.170232 8.520046 5.051938 47 H 2.703362 4.533275 4.421756 9.433929 5.597705 48 H 3.435156 5.727175 5.397663 10.191040 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969142 9.001212 8.951525 7.851806 6.651557 27 C 8.629592 9.523772 9.272717 8.061643 6.992792 28 C 10.015897 10.908206 10.631948 9.400222 8.358328 29 C 10.781481 11.774904 11.625486 10.447685 9.322461 30 C 10.267549 11.364197 11.378698 10.293599 9.075442 31 C 8.911681 10.034861 10.111949 9.078056 7.825078 32 H 7.842188 8.271974 7.995011 7.245972 6.760582 33 H 9.008481 9.964295 10.021277 9.128881 8.081762 34 H 5.033270 5.923287 5.770248 4.663014 3.473490 35 H 6.797720 8.063967 8.383912 7.524649 6.151379 36 H 2.939973 4.261397 5.278706 5.289915 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177825 8.955703 8.572886 7.310710 6.345534 42 H 11.860124 12.841134 12.662308 11.464753 10.363021 43 H 11.002506 12.152021 12.249442 11.209519 9.957833 44 H 7.009858 8.164842 8.485273 7.726503 6.497978 45 H 5.332699 6.430677 6.739303 6.041326 4.860174 46 H 6.416354 7.395327 7.257588 6.091052 4.863692 47 H 6.811929 7.961164 8.093212 7.110832 5.799070 48 H 7.819024 8.911514 8.890397 7.765940 6.489646 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515599 5.422701 6.202833 6.990167 7.062986 33 H 3.023743 3.494091 3.862137 3.852090 3.419338 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761176 4.047407 5.008483 5.061355 4.101102 36 H 7.271919 8.291043 9.587809 10.018605 9.198271 37 H 8.272844 9.075243 10.448476 11.099856 10.460988 38 H 9.976816 10.542768 11.928129 12.766029 12.311012 39 H 8.078107 8.101662 9.384541 10.524614 10.513290 40 H 5.842167 6.070925 7.414449 8.425311 8.267184 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903733 4.955808 4.027124 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685956 4.787266 5.492690 5.259210 47 H 4.009711 4.749339 5.680515 6.003724 5.435135 48 H 2.665280 3.207407 3.967526 4.284910 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375218 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969353 4.922938 0.000000 35 H 2.821326 7.100268 4.720830 3.481761 0.000000 36 H 7.828068 8.716049 8.491603 5.176626 5.218848 37 H 9.081411 8.303419 9.184924 5.562259 6.814872 38 H 10.966978 9.020360 10.801494 6.945597 8.936783 39 H 9.376410 7.299070 9.407876 4.962566 8.061066 40 H 7.074988 6.415053 7.504542 2.705033 5.604120 41 H 3.371173 5.063774 4.074919 3.175279 4.530895 42 H 3.392059 7.749084 4.614309 6.934010 6.070668 43 H 2.137670 7.868345 3.948382 6.553170 4.571866 44 H 2.794455 5.162732 2.689587 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551380 3.053845 46 H 4.260975 7.304634 6.152217 2.619820 3.063714 47 H 4.434543 8.526434 6.747281 3.867971 2.518159 48 H 3.081184 7.766454 5.620245 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324931 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303767 4.963535 4.307103 0.000000 40 H 4.756828 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734836 9.995725 7.248844 5.381720 42 H 11.086742 12.184389 13.836707 11.499542 9.446293 43 H 9.712742 11.112635 13.068060 11.481083 9.189792 44 H 5.968998 7.012557 8.966069 8.252765 6.073892 45 H 4.769165 5.426177 7.242977 6.626397 4.572917 46 H 5.815105 6.862368 8.426549 6.310644 3.969462 47 H 5.433233 7.012670 8.901409 7.516285 5.117781 48 H 6.732365 8.112308 9.908607 8.019879 5.635968 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461823 5.952281 4.506314 0.000000 45 H 4.540443 7.163628 6.065946 1.773424 0.000000 46 H 3.524184 6.456844 6.094366 4.759446 4.398747 47 H 4.917292 6.927233 6.016206 4.914889 4.843465 48 H 3.562542 5.190035 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592953001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048978817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2358 79. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000180 -0.000003122 -0.000001990 2 9 -0.000000454 -0.000001528 -0.000000881 3 9 0.000002197 0.000002867 0.000001363 4 8 0.000000621 0.000000787 0.000000320 5 7 -0.000002060 0.000000650 0.000000862 6 7 -0.000002278 0.000001479 0.000001440 7 7 -0.000002789 0.000002223 0.000002097 8 7 0.000000424 -0.000000908 -0.000000722 9 7 0.000000007 0.000001785 0.000001098 10 6 -0.000002750 0.000002316 0.000002096 11 6 -0.000002356 0.000001275 0.000001435 12 6 -0.000001488 -0.000000467 0.000000081 13 6 0.000000242 -0.000000074 -0.000000131 14 6 0.000000735 -0.000001353 -0.000000958 15 6 0.000002397 -0.000001043 -0.000001188 16 6 0.000000382 -0.000001608 -0.000001183 17 6 -0.000000506 -0.000002646 -0.000001649 18 6 -0.000000000 -0.000001478 -0.000001030 19 6 0.000000015 0.000001190 0.000000756 20 6 0.000000020 -0.000000844 -0.000000419 21 6 -0.000000767 -0.000001217 -0.000000655 22 6 -0.000000614 -0.000000644 -0.000000257 23 6 -0.000000051 0.000000564 0.000000351 24 6 0.000000758 0.000000963 0.000000526 25 6 0.000000772 0.000000269 0.000000045 26 6 0.000000492 0.000000307 0.000000092 27 6 0.000001264 0.000001418 0.000000598 28 6 0.000001547 0.000001746 0.000000872 29 6 0.000001188 0.000001086 0.000000414 30 6 0.000000540 -0.000000056 -0.000000189 31 6 0.000000174 -0.000000430 -0.000000251 32 1 -0.000003053 0.000003074 0.000002656 33 1 -0.000002312 0.000000785 0.000001011 34 1 0.000000554 0.000000447 0.000000249 35 1 0.000000361 -0.000001947 -0.000001359 36 1 -0.000000715 -0.000003332 -0.000001976 37 1 -0.000001380 -0.000002070 -0.000001063 38 1 -0.000001327 -0.000000921 -0.000000319 39 1 0.000001331 0.000001830 0.000000902 40 1 0.000001306 0.000000656 0.000000109 41 1 0.000001501 0.000001979 0.000000943 42 1 0.000001451 0.000001390 0.000000583 43 1 0.000000213 -0.000000642 -0.000000473 44 1 -0.000001850 -0.000000987 -0.000000299 45 1 -0.000001740 -0.000000645 -0.000000027 46 1 0.000002741 -0.000000367 -0.000000865 47 1 0.000002770 -0.000001899 -0.000001856 48 1 0.000002666 -0.000000860 -0.000001159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001387 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 0.000000030 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= -6.64D-11 DEPred=-8.50D-12 R= 7.81D+00 Trust test= 7.81D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.73838576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 -0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 -0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 -0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83545 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D11 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 0.00000 0.00000 -0.00000 -0.00000 -3.05313 D13 0.09610 -0.00000 0.00000 -0.00000 -0.00000 0.09609 D14 -1.55950 0.00000 0.00000 0.00001 0.00001 -1.55950 D15 2.58406 0.00000 0.00000 0.00001 0.00001 2.58407 D16 0.53484 0.00000 0.00000 0.00001 0.00001 0.53484 D17 1.47346 0.00000 0.00000 0.00001 0.00001 1.47347 D18 -0.66616 0.00000 0.00000 0.00001 0.00001 -0.66615 D19 -2.71538 0.00000 0.00000 0.00001 0.00001 -2.71537 D20 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12923 D22 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D25 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D26 -0.00869 -0.00000 0.00000 -0.00000 -0.00000 -0.00869 D27 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D28 0.01489 0.00000 0.00000 0.00000 0.00000 0.01489 D29 -3.13816 0.00000 0.00000 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0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-6.204372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981723 6.703363 2 9 0 -2.019126 10.795479 2.824706 3 9 0 2.458111 9.483328 0.049526 4 8 0 1.048858 8.394394 4.501523 5 7 0 1.084607 11.154928 5.098722 6 7 0 2.103596 10.869117 5.935403 7 7 0 2.711646 12.476443 4.463111 8 7 0 -0.528919 7.361615 6.475422 9 7 0 3.815435 4.270362 11.915543 10 6 0 3.051748 11.688493 5.515758 11 6 0 1.465377 12.105474 4.226609 12 6 0 -0.144992 10.402894 5.142850 13 6 0 -0.085087 9.167212 4.201969 14 6 0 -1.387788 8.320201 4.370313 15 6 0 -1.375312 7.097883 3.445199 16 6 0 -1.519083 7.872601 5.797876 17 6 0 -2.201535 7.295841 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742024 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089551 6.420096 10.051925 22 6 0 0.857733 5.856859 10.892159 23 6 0 2.035655 5.320763 10.350528 24 6 0 2.253389 5.355764 8.965935 25 6 0 1.296608 5.918274 8.134723 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200299 9.326769 2.029630 28 6 0 1.345775 9.805291 0.735365 29 6 0 0.387845 10.604199 0.126933 30 6 0 -0.755477 10.928778 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022040 11.722460 5.992462 33 1 0 0.810990 12.491646 3.458169 34 1 0 0.855568 7.946881 5.349865 35 1 0 -2.243422 8.954071 4.123286 36 1 0 -2.739601 7.103063 8.977559 37 1 0 -0.985844 6.854442 10.483509 38 1 0 0.697923 5.836705 11.965258 39 1 0 3.166183 4.940339 8.551264 40 1 0 1.456536 5.940801 7.062118 41 1 0 1.970600 8.710540 2.476550 42 1 0 0.536254 10.961494 -0.886373 43 1 0 -1.537082 11.549960 0.426747 44 1 0 -0.973300 11.057946 4.870496 45 1 0 -0.280343 10.077082 6.175392 46 1 0 -0.495812 6.482832 3.648751 47 1 0 -2.271329 6.491206 3.599228 48 1 0 -1.345527 7.410961 2.398308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412414 3.864390 5.493190 2.824619 0.000000 6 N 5.910257 5.165142 6.057198 3.048399 1.349096 7 N 7.602416 5.281119 5.338797 4.407887 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031489 8.923524 10.065968 10 C 7.191938 5.809733 5.924091 3.986393 2.080445 11 C 6.560653 3.977836 5.030824 3.744487 1.345030 12 C 4.052734 3.006708 5.793419 2.422942 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900255 2.441304 3.831318 15 C 3.744722 3.804172 5.649432 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299909 9.521807 4.943127 5.870293 18 C 2.541923 6.308949 8.757194 4.029345 5.287236 19 C 8.184715 11.505389 12.141615 7.890482 9.068963 20 C 3.980243 7.582667 9.428238 4.687316 5.980279 21 C 4.700863 8.666021 10.766706 6.000066 6.952086 22 C 6.075454 9.886863 11.544487 6.878650 7.853974 23 C 6.760070 10.151441 11.118276 6.680706 7.907176 24 C 6.290420 9.249842 9.827566 5.533095 7.067651 25 C 4.973107 7.935836 8.912301 4.403713 6.056797 26 C 5.254105 2.376366 3.627590 2.356926 2.961219 27 C 6.423441 3.626838 2.351045 2.646226 3.574196 28 C 7.602111 4.082693 1.345856 4.032708 4.574780 29 C 7.847050 3.620509 2.355493 4.945424 5.050491 30 C 6.924630 2.347068 3.613778 4.796094 4.634356 31 C 5.592080 1.355991 4.072803 3.683832 3.627741 32 H 7.984313 6.884015 6.540495 4.705182 3.122399 33 H 6.735184 3.359734 4.835477 4.234695 2.133798 34 H 4.082473 4.770199 5.746512 0.978423 3.226003 35 H 2.858042 2.264377 6.243401 3.360864 4.107435 36 H 2.451463 7.211838 10.601492 6.004569 6.788781 37 H 4.427233 8.675062 11.297782 6.503508 7.195616 38 H 6.777359 10.748092 12.584944 7.897612 8.693810 39 H 7.115855 9.693480 9.665385 5.728347 7.407706 40 H 4.910987 7.321461 7.920171 3.569729 5.583939 41 H 6.562220 4.515097 2.593322 2.247236 3.692669 42 H 8.885881 4.508840 2.598926 5.990174 6.013274 43 H 7.365883 2.559652 4.513849 5.766150 5.371839 44 H 4.112573 2.312553 6.123378 3.364487 2.072793 45 H 3.470339 3.842727 6.736313 2.720304 2.045498 46 H 4.222264 4.647414 5.539229 2.601402 5.140877 47 H 3.518839 4.380668 6.627276 3.931908 5.938105 48 H 4.645733 3.477142 4.927388 3.335227 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380605 0.000000 9 N 9.068409 11.139877 7.617360 0.000000 10 C 1.321541 1.358160 5.697719 9.826960 0.000000 11 C 2.203607 1.321642 5.615922 11.226374 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269803 4.340613 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703168 6.831419 3.157243 10.328865 6.705205 16 C 4.703384 6.393436 1.304071 8.880263 5.960966 17 C 5.984671 7.994715 2.304952 7.760335 7.305166 18 C 5.194358 7.310561 1.376132 6.856445 6.497376 19 C 8.138202 10.270223 6.471681 1.163244 8.984143 20 C 5.559809 7.790014 2.454844 5.389723 6.779430 21 C 6.445885 8.704073 3.724363 4.831495 7.628930 22 C 7.158514 9.412148 4.867716 3.508887 8.229662 23 C 7.090993 9.290985 5.075290 2.592341 8.059493 24 C 6.293141 8.437387 4.238789 3.509740 7.255657 25 C 5.477142 7.648049 2.858157 4.832670 6.575327 26 C 3.964581 4.233876 4.395560 11.256471 4.548123 27 C 4.295329 4.257517 5.159175 11.407781 4.599858 28 C 5.361568 4.785055 6.514159 12.717351 5.413774 29 C 6.062368 5.263819 7.187358 13.814383 6.108314 30 C 5.833138 5.240330 6.663798 13.698328 6.068679 31 C 4.854140 4.745710 5.331746 12.485015 5.339369 32 H 2.100447 2.150474 6.321507 9.521520 1.081604 33 H 3.231117 2.150031 6.100523 12.171416 3.146382 34 H 3.231082 4.974765 1.877823 8.086145 4.341703 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847950 8.886481 3.348828 7.721686 8.157815 37 H 6.807901 9.029038 4.065805 5.637416 8.021767 38 H 7.978737 10.218777 5.828276 3.489238 9.021085 39 H 6.566752 8.585596 4.881135 3.491242 7.400336 40 H 5.096712 7.144562 2.510967 5.648938 6.162135 41 H 4.079315 4.321760 4.904912 10.593072 4.390202 42 H 7.000123 5.970292 8.263760 14.812607 6.916901 43 H 6.638025 5.933152 7.425974 14.616238 6.853801 44 H 3.261436 3.969499 4.054149 10.892014 4.124919 45 H 2.523505 4.200100 2.743277 9.134700 3.759600 46 H 5.587951 6.846484 2.960308 9.582365 6.570373 47 H 6.615420 7.835777 3.473628 10.542387 7.682449 48 H 6.030451 6.810520 4.158382 11.272828 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322338 1.554270 0.000000 14 C 4.742309 2.545381 1.562945 0.000000 15 C 5.809999 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952892 2.505849 1.501838 2.481118 17 C 7.160556 4.732104 4.781803 3.914735 4.692340 18 C 6.613922 4.330553 4.227248 3.662228 4.346127 19 C 10.268397 8.882166 8.852262 8.889932 9.229544 20 C 7.312348 5.297713 5.226336 4.916486 5.464771 21 C 8.287077 6.321770 6.462867 6.129970 6.764717 22 C 9.156636 7.397732 7.523695 7.324267 7.872981 23 C 9.157506 7.596262 7.556288 7.515288 7.904202 24 C 8.284972 6.770653 6.533833 6.570068 6.832348 25 C 7.320061 5.580442 5.285000 5.210184 5.524696 26 C 3.187389 2.502702 1.520221 2.534739 3.001855 27 C 3.552208 3.558088 2.529177 3.631828 3.688569 28 C 4.182575 4.690995 3.804189 4.784423 4.698677 29 C 4.496915 5.048154 4.346782 5.135737 5.139442 30 C 4.208231 4.366492 3.844374 4.425791 4.667765 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593404 7.550277 33 H 1.080671 2.848672 3.522507 4.802873 5.820031 34 H 4.350571 2.660071 1.921381 2.476194 3.053748 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079448 5.685584 5.840668 4.953335 5.698097 37 H 8.528226 6.466931 6.754111 6.299299 7.053280 38 H 9.988651 8.252627 8.483752 8.258398 8.858910 39 H 8.540172 7.240212 6.881393 7.045741 7.166036 40 H 6.785528 5.114564 4.578950 4.582307 4.737120 41 H 3.852731 3.801177 2.722401 3.875238 3.838498 42 H 5.321141 6.093246 5.431090 6.189597 6.110981 43 H 4.874659 5.049287 4.694473 5.099544 5.381284 44 H 2.731126 1.090579 2.193337 2.813758 4.227906 45 H 3.310539 1.091154 2.181831 2.751613 4.186710 46 H 5.982833 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769084 4.233847 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032365 2.500799 3.716956 1.403091 22 C 5.971950 4.410330 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797384 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760357 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716516 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423898 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577050 8.976825 8.524916 12.813362 9.496713 30 C 5.864424 8.200838 7.933889 12.644179 9.045525 31 C 4.513502 6.829045 6.574371 11.408200 7.713343 32 H 6.750061 7.912173 7.014553 8.774501 7.084399 33 H 5.677943 7.566265 7.154219 11.183169 8.003301 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611519 2.942010 37 H 4.824537 2.747039 2.727876 4.584582 2.163027 38 H 6.862696 5.078102 4.648515 2.672579 3.409082 39 H 6.175032 5.882359 4.631274 2.673416 3.409659 40 H 3.766227 4.026580 2.681056 4.593855 2.152746 41 H 4.889911 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048371 9.604957 13.828767 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082796 4.954849 9.800178 6.064190 45 H 2.556704 3.870137 3.483912 8.044567 4.413734 46 H 2.756316 4.798899 4.170232 8.520043 5.051937 47 H 2.703364 4.533281 4.421759 9.433930 5.597708 48 H 3.435156 5.727177 5.397663 10.191037 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969131 9.001202 8.951522 7.851813 6.651566 27 C 8.629582 9.523762 9.272715 8.061650 6.992801 28 C 10.015887 10.908196 10.631946 9.400230 8.358337 29 C 10.781470 11.774893 11.625483 10.447692 9.322469 30 C 10.267537 11.364186 11.378695 10.293606 9.075449 31 C 8.911669 10.034851 10.111946 9.078063 7.825085 32 H 7.842161 8.271949 7.995011 7.245998 6.760609 33 H 9.008457 9.964275 10.021276 9.128899 8.081781 34 H 5.033259 5.923278 5.770246 4.663020 3.473499 35 H 6.797716 8.063964 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278703 5.289909 4.290114 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177815 8.955693 8.572884 7.310718 6.345544 42 H 11.860113 12.841123 12.662306 11.464760 10.363029 43 H 11.002495 12.152011 12.249440 11.209526 9.957840 44 H 7.009841 8.164827 8.485271 7.726514 6.497991 45 H 5.332678 6.430660 6.739301 6.041339 4.860189 46 H 6.416356 7.395328 7.257585 6.091045 4.863686 47 H 6.811939 7.961172 8.093213 7.110826 5.799064 48 H 7.819024 8.911514 8.890395 7.765936 6.489642 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515595 5.422693 6.202822 6.990158 7.062980 33 H 3.023751 3.494100 3.862145 3.852096 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061356 4.101102 36 H 7.271917 8.291043 9.587809 10.018605 9.198270 37 H 8.272825 9.075224 10.448457 11.099836 10.460968 38 H 9.976801 10.542753 11.928113 12.766013 12.310996 39 H 8.078121 8.101677 9.384557 10.524629 10.513304 40 H 5.842185 6.070945 7.414469 8.425329 8.267201 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955804 4.027121 45 H 3.453104 4.465716 5.684366 6.108043 5.412634 46 H 3.330248 3.685963 4.787273 5.492697 5.259214 47 H 4.009713 4.749343 5.680520 6.003728 5.435136 48 H 2.665281 3.207410 3.967531 4.284915 3.887967 31 32 33 34 35 31 C 0.000000 32 H 6.375214 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969353 4.922944 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828066 8.716044 8.491594 5.176624 5.218849 37 H 9.081391 8.303373 9.184883 5.562241 6.814865 38 H 10.966962 9.020319 10.801462 6.945584 8.936778 39 H 9.376423 7.299118 9.407910 4.962579 8.061070 40 H 7.075005 6.415105 7.504582 2.705057 5.604125 41 H 3.371173 5.063765 4.074928 3.175280 4.530897 42 H 3.392059 7.749074 4.614314 6.934011 6.070669 43 H 2.137670 7.868340 3.948384 6.553170 4.571866 44 H 2.794453 5.162732 2.689582 3.640505 2.568623 45 H 4.095213 4.609906 3.795316 2.551382 3.053845 46 H 4.260978 7.304634 6.152227 2.619820 3.063715 47 H 4.434543 8.526435 6.747286 3.867972 2.518158 48 H 3.081186 7.766451 5.620252 3.720715 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324944 0.000000 38 H 4.727217 2.463014 0.000000 39 H 6.303759 4.963535 4.307103 0.000000 40 H 4.756819 4.301846 4.962572 2.478179 0.000000 41 H 8.187373 8.734818 9.995710 7.248860 5.381742 42 H 11.086742 12.184370 13.836691 11.499557 9.446310 43 H 9.712740 11.112616 13.068044 11.481096 9.189807 44 H 5.968993 7.012526 8.966047 8.252786 6.073918 45 H 4.769159 5.426142 7.242952 6.626420 4.572949 46 H 5.815107 6.862372 8.426552 6.310635 3.969450 47 H 5.433239 7.012684 8.901421 7.516274 5.117766 48 H 6.732368 8.112310 9.908608 8.019873 5.635960 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952277 4.506311 0.000000 45 H 4.540442 7.163626 6.065944 1.773425 0.000000 46 H 3.524191 6.456850 6.094369 4.759446 4.398747 47 H 4.917296 6.927236 6.016207 4.914887 4.843465 48 H 3.562545 5.190040 4.588580 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595114572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051140310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2991 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2347 1313. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000324 -0.000003073 -0.000001943 2 9 -0.000000499 -0.000001503 -0.000000884 3 9 0.000002215 0.000002852 0.000001367 4 8 0.000000630 0.000000804 0.000000415 5 7 -0.000001934 0.000000696 0.000001061 6 7 -0.000002402 0.000001442 0.000001295 7 7 -0.000002770 0.000002322 0.000002044 8 7 0.000000398 -0.000000964 -0.000000637 9 7 0.000000084 0.000001718 0.000001169 10 6 -0.000002762 0.000002255 0.000002231 11 6 -0.000002559 0.000001074 0.000001263 12 6 -0.000001351 -0.000000202 0.000000127 13 6 0.000000113 -0.000000144 -0.000000109 14 6 0.000000819 -0.000001205 -0.000001070 15 6 0.000002324 -0.000001107 -0.000001261 16 6 0.000000453 -0.000001726 -0.000001097 17 6 -0.000000332 -0.000002704 -0.000001620 18 6 0.000000032 -0.000001472 -0.000001058 19 6 -0.000000064 0.000001273 0.000000698 20 6 -0.000000029 -0.000000791 -0.000000564 21 6 -0.000000770 -0.000001255 -0.000000645 22 6 -0.000000804 -0.000000580 -0.000000200 23 6 0.000000130 0.000000457 0.000000371 24 6 0.000000758 0.000000988 0.000000469 25 6 0.000000709 0.000000353 0.000000026 26 6 0.000000563 0.000000276 0.000000030 27 6 0.000001163 0.000001394 0.000000702 28 6 0.000001558 0.000001778 0.000000768 29 6 0.000001174 0.000001072 0.000000434 30 6 0.000000470 -0.000000053 -0.000000091 31 6 0.000000282 -0.000000452 -0.000000380 32 1 -0.000003016 0.000003068 0.000002686 33 1 -0.000002269 0.000000809 0.000001013 34 1 0.000000560 0.000000494 0.000000120 35 1 0.000000387 -0.000001967 -0.000001357 36 1 -0.000000774 -0.000003301 -0.000001998 37 1 -0.000001372 -0.000002119 -0.000001056 38 1 -0.000001339 -0.000000945 -0.000000310 39 1 0.000001353 0.000001854 0.000000893 40 1 0.000001332 0.000000660 0.000000163 41 1 0.000001515 0.000001974 0.000000951 42 1 0.000001463 0.000001388 0.000000569 43 1 0.000000222 -0.000000643 -0.000000466 44 1 -0.000001835 -0.000001039 -0.000000205 45 1 -0.000001735 -0.000000667 -0.000000083 46 1 0.000002776 -0.000000362 -0.000000848 47 1 0.000002790 -0.000001872 -0.000001839 48 1 0.000002667 -0.000000855 -0.000001144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001388 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 0.000000033 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= 1.68D-11 DEPred=-6.20D-12 R=-2.71D+00 Trust test=-2.71D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.77406880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 -0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 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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=-5.609668D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981723 6.703364 2 9 0 -2.019125 10.795486 2.824708 3 9 0 2.458102 9.483316 0.049519 4 8 0 1.048858 8.394396 4.501523 5 7 0 1.084613 11.154928 5.098721 6 7 0 2.103598 10.869118 5.935406 7 7 0 2.711658 12.476433 4.463107 8 7 0 -0.528919 7.361619 6.475424 9 7 0 3.815436 4.270365 11.915545 10 6 0 3.051754 11.688488 5.515759 11 6 0 1.465388 12.105467 4.226603 12 6 0 -0.144989 10.402898 5.142849 13 6 0 -0.085087 9.167215 4.201969 14 6 0 -1.387789 8.320206 4.370315 15 6 0 -1.375316 7.097888 3.445201 16 6 0 -1.519083 7.872605 5.797878 17 6 0 -2.201536 7.295839 8.059982 18 6 0 -0.887851 7.036260 7.763465 19 6 0 3.017121 4.742027 11.213145 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089565 6.420071 10.051924 22 6 0 0.857720 5.856835 10.892157 23 6 0 2.035655 5.320765 10.350530 24 6 0 2.253403 5.355792 8.965939 25 6 0 1.296621 5.918301 8.134727 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200295 9.326765 2.029627 28 6 0 1.345768 9.805283 0.735361 29 6 0 0.387840 10.604193 0.126929 30 6 0 -0.755480 10.928777 0.851344 31 6 0 -0.898598 10.448956 2.144233 32 1 0 4.022045 11.722454 5.992466 33 1 0 0.811005 12.491637 3.458160 34 1 0 0.855568 7.946884 5.349864 35 1 0 -2.243422 8.954077 4.123290 36 1 0 -2.739604 7.103060 8.977558 37 1 0 -0.985868 6.854394 10.483507 38 1 0 0.697900 5.836660 11.965255 39 1 0 3.166207 4.940389 8.551270 40 1 0 1.456559 5.940847 7.062124 41 1 0 1.970594 8.710534 2.476546 42 1 0 0.536247 10.961486 -0.886378 43 1 0 -1.537084 11.549961 0.426746 44 1 0 -0.973295 11.057952 4.870498 45 1 0 -0.280340 10.077086 6.175392 46 1 0 -0.495816 6.482837 3.648751 47 1 0 -2.271333 6.491212 3.599233 48 1 0 -1.345534 7.410965 2.398310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890320 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412419 3.864391 5.493196 2.824616 0.000000 6 N 5.910260 5.165143 6.057210 3.048400 1.349096 7 N 7.602422 5.281121 5.338801 4.407880 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346031 9 N 9.345299 12.619929 13.031492 8.923526 10.065967 10 C 7.191942 5.809735 5.924102 3.986391 2.080445 11 C 6.560660 3.977837 5.030824 3.744480 1.345030 12 C 4.052740 3.006707 5.793421 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900253 2.441304 3.831318 15 C 3.744719 3.804173 5.649426 2.945058 5.024435 16 C 1.735699 4.199168 7.173285 2.923546 4.247552 17 C 1.715163 6.299912 9.521807 4.943129 5.870299 18 C 2.541923 6.308952 8.757194 4.029347 5.287239 19 C 8.184716 11.505390 12.141617 7.890484 9.068962 20 C 3.980243 7.582669 9.428239 4.687318 5.980280 21 C 4.700862 8.666031 10.766716 6.000077 6.952106 22 C 6.075454 9.886872 11.544496 6.878660 7.853991 23 C 6.760071 10.151443 11.118278 6.680708 7.907176 24 C 6.290422 9.249836 9.827558 5.533088 7.067632 25 C 4.973109 7.935830 8.912292 4.403704 6.056776 26 C 5.254107 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351046 2.646226 3.574199 28 C 7.602111 4.082693 1.345856 4.032708 4.574785 29 C 7.847050 3.620508 2.355493 4.945423 5.050496 30 C 6.924632 2.347068 3.613778 4.796094 4.634360 31 C 5.592083 1.355991 4.072803 3.683832 3.627743 32 H 7.984316 6.884017 6.540510 4.705181 3.122399 33 H 6.735193 3.359736 4.835469 4.234686 2.133798 34 H 4.082474 4.770199 5.746512 0.978423 3.226000 35 H 2.858042 2.264378 6.243399 3.360864 4.107435 36 H 2.451462 7.211841 10.601492 6.004571 6.788788 37 H 4.427231 8.675080 11.297799 6.503526 7.195651 38 H 6.777358 10.748105 12.584958 7.897626 8.693837 39 H 7.115856 9.693469 9.665370 5.728332 7.407673 40 H 4.910991 7.321447 7.920152 3.569707 5.583900 41 H 6.562219 4.515097 2.593322 2.247236 3.692672 42 H 8.885880 4.508840 2.598926 5.990174 6.013279 43 H 7.365885 2.559652 4.513849 5.766150 5.371842 44 H 4.112580 2.312553 6.123381 3.364487 2.072794 45 H 3.470345 3.842727 6.736315 2.720303 2.045497 46 H 4.222262 4.647414 5.539221 2.601403 5.140876 47 H 3.518833 4.380670 6.627270 3.931908 5.938104 48 H 4.645729 3.477142 4.927383 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418632 6.380602 0.000000 9 N 9.068406 11.139871 7.617361 0.000000 10 C 1.321541 1.358161 5.697716 9.826954 0.000000 11 C 2.203607 1.321642 5.615920 11.226370 2.086229 12 C 2.429331 3.594722 3.342534 9.958028 3.465684 13 C 3.269804 4.340611 2.936964 9.934408 4.233513 14 C 4.597417 5.838519 2.467393 10.020242 5.689192 15 C 5.703169 6.831416 3.157244 10.328868 6.705205 16 C 4.703384 6.393436 1.304071 8.880263 5.960965 17 C 5.984674 7.994720 2.304951 7.760336 7.305169 18 C 5.194359 7.310562 1.376132 6.856446 6.497376 19 C 8.138199 10.270217 6.471682 1.163244 8.984137 20 C 5.559809 7.790012 2.454844 5.389724 6.779428 21 C 6.445905 8.704094 3.724365 4.831495 7.628951 22 C 7.158532 9.412166 4.867718 3.508887 8.229679 23 C 7.090990 9.290980 5.075291 2.592341 8.059489 24 C 6.293118 8.437359 4.238788 3.509740 7.255628 25 C 5.477117 7.648021 2.858155 4.832671 6.575298 26 C 3.964586 4.233876 4.395560 11.256473 4.548127 27 C 4.295337 4.257518 5.159175 11.407783 4.599865 28 C 5.361578 4.785059 6.514159 12.717354 5.413784 29 C 6.062377 5.263824 7.187358 13.814386 6.108324 30 C 5.833144 5.240335 6.663799 13.698330 6.068686 31 C 4.854144 4.745712 5.331747 12.485017 5.339374 32 H 2.100447 2.150474 6.321504 9.521512 1.081605 33 H 3.231117 2.150031 6.100521 12.171413 3.146382 34 H 3.231081 4.974759 1.877824 8.086147 4.341699 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847954 8.886487 3.348829 7.721688 8.157820 37 H 6.807938 9.029077 4.065810 5.637416 8.021806 38 H 7.978765 10.218808 5.828279 3.489238 9.021115 39 H 6.566712 8.585550 4.881132 3.491243 7.400289 40 H 5.096666 7.144512 2.510963 5.648938 6.162084 41 H 4.079324 4.321759 4.904912 10.593075 4.390209 42 H 7.000133 5.970298 8.263760 14.812609 6.916911 43 H 6.638030 5.933158 7.425975 14.616240 6.853807 44 H 3.261435 3.969501 4.054150 10.892014 4.124919 45 H 2.523503 4.200100 2.743277 9.134700 3.759598 46 H 5.587952 6.846478 2.960310 9.582370 6.570371 47 H 6.615420 7.835774 3.473628 10.542389 7.682448 48 H 6.030455 6.810519 4.158384 11.272832 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322335 1.554270 0.000000 14 C 4.742307 2.545382 1.562945 0.000000 15 C 5.809995 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160563 4.732110 4.781806 3.914735 4.692337 18 C 6.613924 4.330557 4.227251 3.662228 4.346127 19 C 10.268393 8.882167 8.852264 8.889933 9.229547 20 C 7.312348 5.297715 5.226338 4.916487 5.464771 21 C 8.287097 6.321787 6.462878 6.129973 6.764716 22 C 9.156653 7.397747 7.523704 7.324270 7.872981 23 C 9.157503 7.596263 7.556290 7.515290 7.904205 24 C 8.284950 6.770641 6.533827 6.570067 6.832353 25 C 7.320037 5.580428 5.284992 5.210182 5.524702 26 C 3.187386 2.502703 1.520221 2.534738 3.001853 27 C 3.552206 3.558090 2.529177 3.631826 3.688565 28 C 4.182574 4.690997 3.804189 4.784421 4.698673 29 C 4.496916 5.048156 4.346782 5.135736 5.139438 30 C 4.208233 4.366493 3.844374 4.425790 4.667762 31 C 3.559315 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522501 4.802870 5.820026 34 H 4.350564 2.660070 1.921380 2.476194 3.053749 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079456 5.685591 5.840671 4.953335 5.698094 37 H 8.528263 6.466960 6.754129 6.299306 7.053276 38 H 9.988680 8.252649 8.483765 8.258402 8.858908 39 H 8.540134 7.240190 6.881380 7.045738 7.166043 40 H 6.785485 5.114535 4.578931 4.582303 4.737129 41 H 3.852727 3.801179 2.722402 3.875236 3.838494 42 H 5.321143 6.093249 5.431090 6.189596 6.110976 43 H 4.874662 5.049288 4.694473 5.099544 5.381282 44 H 2.731129 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982826 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032363 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771840 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942775 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423900 7.311293 28 C 6.129576 8.516499 7.877232 11.756443 8.695977 29 C 6.577050 8.976826 8.524917 12.813364 9.496714 30 C 5.864424 8.200840 7.933891 12.644181 9.045526 31 C 4.513503 6.829048 6.574373 11.408202 7.713345 32 H 6.750060 7.912175 7.014552 8.774493 7.084395 33 H 5.677944 7.566273 7.154223 11.183166 8.003302 34 H 2.417685 4.136966 3.113553 7.022926 3.710323 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747034 2.727877 4.584581 2.163028 38 H 6.862698 5.078099 4.648515 2.672579 3.409082 39 H 6.175031 5.882362 4.631274 2.673416 3.409659 40 H 3.766226 4.026585 2.681057 4.593854 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048372 9.604958 13.828769 10.569448 43 H 6.509403 8.763866 8.638428 13.543823 9.826005 44 H 3.362195 5.082803 4.954853 9.800179 6.064193 45 H 2.556705 3.870144 3.483916 8.044567 4.413736 46 H 2.756317 4.798898 4.170233 8.520047 5.051939 47 H 2.703362 4.533275 4.421756 9.433931 5.597707 48 H 3.435156 5.727175 5.397663 10.191041 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969142 9.001211 8.951524 7.851807 6.651558 27 C 8.629592 9.523771 9.272717 8.061643 6.992793 28 C 10.015897 10.908206 10.631948 9.400223 8.358329 29 C 10.781480 11.774903 11.625485 10.447686 9.322462 30 C 10.267548 11.364196 11.378697 10.293599 9.075442 31 C 8.911680 10.034860 10.111948 9.078056 7.825078 32 H 7.842181 8.271966 7.995004 7.245966 6.760578 33 H 9.008478 9.964292 10.021274 9.128879 8.081760 34 H 5.033269 5.923287 5.770248 4.663014 3.473491 35 H 6.797719 8.063967 8.383912 7.524649 6.151379 36 H 2.939973 4.261397 5.278705 5.289914 4.290120 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177825 8.955702 8.572886 7.310711 6.345535 42 H 11.860123 12.841133 12.662308 11.464753 10.363021 43 H 11.002505 12.152020 12.249442 11.209520 9.957833 44 H 7.009857 8.164841 8.485272 7.726503 6.497978 45 H 5.332697 6.430675 6.739302 6.041326 4.860174 46 H 6.416354 7.395328 7.257589 6.091053 4.863694 47 H 6.811930 7.961166 8.093213 7.110833 5.799071 48 H 7.819024 8.911515 8.890398 7.765941 6.489647 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515600 5.422702 6.202834 6.990170 7.062988 33 H 3.023744 3.494091 3.862137 3.852092 3.419341 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047407 5.008483 5.061356 4.101102 36 H 7.271919 8.291043 9.587809 10.018605 9.198272 37 H 8.272842 9.075242 10.448475 11.099854 10.460986 38 H 9.976815 10.542767 11.928128 12.766028 12.311011 39 H 8.078108 8.101663 9.384542 10.524615 10.513291 40 H 5.842168 6.070926 7.414451 8.425312 8.267185 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973921 4.903732 4.955807 4.027123 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330245 3.685957 4.787266 5.492691 5.259210 47 H 4.009711 4.749339 5.680515 6.003724 5.435135 48 H 2.665281 3.207407 3.967526 4.284911 3.887964 31 32 33 34 35 31 C 0.000000 32 H 6.375220 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969350 4.922937 0.000000 35 H 2.821327 7.100268 4.720832 3.481761 0.000000 36 H 7.828068 8.716047 8.491604 5.176626 5.218848 37 H 9.081409 8.303412 9.184920 5.562257 6.814871 38 H 10.966976 9.020351 10.801490 6.945596 8.936783 39 H 9.376411 7.299065 9.407875 4.962567 8.061066 40 H 7.074989 6.415051 7.504542 2.705034 5.604120 41 H 3.371173 5.063774 4.074918 3.175280 4.530895 42 H 3.392059 7.749087 4.614311 6.934010 6.070668 43 H 2.137670 7.868348 3.948385 6.553170 4.571866 44 H 2.794455 5.162732 2.689587 3.640505 2.568624 45 H 4.095214 4.609904 3.795318 2.551380 3.053844 46 H 4.260975 7.304633 6.152218 2.619821 3.063714 47 H 4.434543 8.526434 6.747282 3.867971 2.518159 48 H 3.081184 7.766454 5.620246 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324932 0.000000 38 H 4.727212 2.463013 0.000000 39 H 6.303766 4.963535 4.307103 0.000000 40 H 4.756827 4.301846 4.962571 2.478178 0.000000 41 H 8.187373 8.734835 9.995724 7.248845 5.381721 42 H 11.086742 12.184388 13.836706 11.499543 9.446294 43 H 9.712742 11.112633 13.068058 11.481083 9.189793 44 H 5.969000 7.012555 8.966067 8.252766 6.073894 45 H 4.769166 5.426174 7.242975 6.626397 4.572919 46 H 5.815105 6.862368 8.426550 6.310646 3.969463 47 H 5.433232 7.012671 8.901411 7.516287 5.117782 48 H 6.732365 8.112308 9.908608 8.019880 5.635969 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952280 4.506313 0.000000 45 H 4.540444 7.163628 6.065945 1.773424 0.000000 46 H 3.524184 6.456844 6.094366 4.759447 4.398747 47 H 4.917292 6.927233 6.016206 4.914889 4.843464 48 H 3.562542 5.190035 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593540310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049566145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2431 2171. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 -0.000003130 -0.000001978 2 9 -0.000000476 -0.000001523 -0.000000869 3 9 0.000002187 0.000002870 0.000001377 4 8 0.000000648 0.000000782 0.000000328 5 7 -0.000002137 0.000000655 0.000000844 6 7 -0.000002206 0.000001422 0.000001531 7 7 -0.000002853 0.000002137 0.000002160 8 7 0.000000449 -0.000000906 -0.000000774 9 7 -0.000000009 0.000001792 0.000001084 10 6 -0.000002733 0.000002417 0.000001999 11 6 -0.000002240 0.000001362 0.000001378 12 6 -0.000001516 -0.000000483 0.000000073 13 6 0.000000204 -0.000000120 -0.000000112 14 6 0.000000748 -0.000001336 -0.000000949 15 6 0.000002380 -0.000001048 -0.000001192 16 6 0.000000325 -0.000001589 -0.000001230 17 6 -0.000000509 -0.000002641 -0.000001657 18 6 -0.000000048 -0.000001494 -0.000000922 19 6 0.000000172 0.000001101 0.000000896 20 6 0.000000012 -0.000000836 -0.000000440 21 6 -0.000000777 -0.000001214 -0.000000640 22 6 -0.000000729 -0.000000585 -0.000000229 23 6 -0.000000084 0.000000581 0.000000310 24 6 0.000000767 0.000000964 0.000000425 25 6 0.000000763 0.000000279 0.000000027 26 6 0.000000503 0.000000298 0.000000106 27 6 0.000001298 0.000001408 0.000000572 28 6 0.000001530 0.000001768 0.000000847 29 6 0.000001204 0.000001071 0.000000429 30 6 0.000000552 -0.000000056 -0.000000201 31 6 0.000000152 -0.000000402 -0.000000289 32 1 -0.000003081 0.000003059 0.000002656 33 1 -0.000002316 0.000000779 0.000001024 34 1 0.000000556 0.000000450 0.000000241 35 1 0.000000365 -0.000001946 -0.000001358 36 1 -0.000000710 -0.000003326 -0.000001991 37 1 -0.000001365 -0.000002066 -0.000001063 38 1 -0.000001315 -0.000000915 -0.000000301 39 1 0.000001345 0.000001809 0.000000898 40 1 0.000001306 0.000000644 0.000000102 41 1 0.000001506 0.000001976 0.000000950 42 1 0.000001450 0.000001388 0.000000592 43 1 0.000000213 -0.000000644 -0.000000468 44 1 -0.000001859 -0.000000979 -0.000000296 45 1 -0.000001740 -0.000000656 -0.000000007 46 1 0.000002752 -0.000000370 -0.000000862 47 1 0.000002778 -0.000001890 -0.000001854 48 1 0.000002667 -0.000000857 -0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000001387 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 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= -1.59D-11 DEPred=-5.61D-12 R= 2.84D+00 Trust test= 2.84D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-3.66002151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 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0.00000 3.14067 D85 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 -0.00000 -0.00000 -0.00417 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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=-1.295791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981724 6.703363 2 9 0 -2.019128 10.795475 2.824705 3 9 0 2.458117 9.483335 0.049530 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084604 11.154928 5.098723 6 7 0 2.103594 10.869116 5.935402 7 7 0 2.711640 12.476448 4.463114 8 7 0 -0.528919 7.361613 6.475420 9 7 0 3.815435 4.270360 11.915541 10 6 0 3.051744 11.688496 5.515758 11 6 0 1.465371 12.105478 4.226612 12 6 0 -0.144994 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387788 8.320198 4.370312 15 6 0 -1.375310 7.097881 3.445198 16 6 0 -1.519083 7.872599 5.797874 17 6 0 -2.201534 7.295843 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742023 11.213142 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089544 6.420110 10.051926 22 6 0 0.857740 5.856873 10.892159 23 6 0 2.035655 5.320762 10.350527 24 6 0 2.253382 5.355749 8.965932 25 6 0 1.296601 5.918260 8.134720 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200302 9.326772 2.029632 28 6 0 1.345778 9.805295 0.735368 29 6 0 0.387848 10.604202 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898597 10.448953 2.144232 32 1 0 4.022037 11.722463 5.992462 33 1 0 0.810983 12.491650 3.458175 34 1 0 0.855568 7.946880 5.349864 35 1 0 -2.243422 8.954068 4.123285 36 1 0 -2.739599 7.103066 8.977559 37 1 0 -0.985830 6.854468 10.483510 38 1 0 0.697936 5.836730 11.965260 39 1 0 3.166170 4.940313 8.551260 40 1 0 1.456523 5.940776 7.062114 41 1 0 1.970603 8.710543 2.476552 42 1 0 0.536258 10.961498 -0.886370 43 1 0 -1.537081 11.549959 0.426747 44 1 0 -0.973302 11.057944 4.870496 45 1 0 -0.280346 10.077081 6.175392 46 1 0 -0.495810 6.482830 3.648751 47 1 0 -2.271327 6.491203 3.599225 48 1 0 -1.345524 7.410958 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623639 4.241397 4.795003 0.000000 5 N 5.412410 3.864391 5.493187 2.824619 0.000000 6 N 5.910255 5.165142 6.057192 3.048398 1.349096 7 N 7.602413 5.281119 5.338795 4.407890 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031487 8.923523 10.065969 10 C 7.191935 5.809733 5.924085 3.986394 2.080445 11 C 6.560649 3.977837 5.030824 3.744490 1.345030 12 C 4.052731 3.006708 5.793417 2.422943 1.442018 13 C 4.016824 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744724 3.804171 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923545 4.247550 17 C 1.715163 6.299907 9.521808 4.943126 5.870290 18 C 2.541923 6.308948 8.757194 4.029344 5.287234 19 C 8.184715 11.505388 12.141613 7.890481 9.068963 20 C 3.980243 7.582666 9.428238 4.687315 5.980278 21 C 4.700863 8.666016 10.766701 6.000060 6.952075 22 C 6.075454 9.886859 11.544481 6.878645 7.853964 23 C 6.760070 10.151441 11.118275 6.680705 7.907176 24 C 6.290420 9.249845 9.827570 5.533099 7.067661 25 C 4.973106 7.935840 8.912306 4.403718 6.056807 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351046 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620508 2.355493 4.945423 5.050489 30 C 6.924630 2.347068 3.613778 4.796094 4.634355 31 C 5.592079 1.355991 4.072803 3.683832 3.627740 32 H 7.984311 6.884015 6.540488 4.705182 3.122399 33 H 6.735179 3.359735 4.835480 4.234699 2.133798 34 H 4.082472 4.770200 5.746513 0.978423 3.226004 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211837 10.601493 6.004568 6.788777 37 H 4.427233 8.675053 11.297773 6.503499 7.195596 38 H 6.777360 10.748086 12.584935 7.897604 8.693795 39 H 7.115853 9.693486 9.665393 5.728355 7.407724 40 H 4.910985 7.321468 7.920181 3.569742 5.583960 41 H 6.562220 4.515097 2.593322 2.247236 3.692666 42 H 8.885881 4.508840 2.598926 5.990174 6.013272 43 H 7.365882 2.559652 4.513849 5.766150 5.371838 44 H 4.112569 2.312553 6.123376 3.364487 2.072793 45 H 3.470335 3.842728 6.736312 2.720304 2.045498 46 H 4.222266 4.647414 5.539234 2.601402 5.140878 47 H 3.518842 4.380667 6.627279 3.931908 5.938105 48 H 4.645735 3.477142 4.927391 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380607 0.000000 9 N 9.068409 11.139880 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203606 1.321642 5.615923 11.226375 2.086229 12 C 2.429332 3.594723 3.342533 9.958027 3.465685 13 C 3.269801 4.340615 2.936963 9.934406 4.233513 14 C 4.597417 5.838522 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157242 10.328864 6.705205 16 C 4.703384 6.393437 1.304071 8.880262 5.960966 17 C 5.984668 7.994712 2.304952 7.760335 7.305163 18 C 5.194356 7.310560 1.376132 6.856445 6.497375 19 C 8.138203 10.270225 6.471681 1.163244 8.984145 20 C 5.559808 7.790013 2.454844 5.389723 6.779430 21 C 6.445873 8.704061 3.724361 4.831495 7.628918 22 C 7.158504 9.412138 4.867715 3.508887 8.229651 23 C 7.090993 9.290986 5.075289 2.592341 8.059495 24 C 6.293153 8.437401 4.238790 3.509740 7.255671 25 C 5.477154 7.648063 2.858159 4.832670 6.575341 26 C 3.964579 4.233876 4.395560 11.256470 4.548121 27 C 4.295324 4.257516 5.159175 11.407779 4.599854 28 C 5.361563 4.785053 6.514160 12.717350 5.413769 29 C 6.062364 5.263817 7.187358 13.814382 6.108310 30 C 5.833135 5.240329 6.663798 13.698327 6.068677 31 C 4.854138 4.745710 5.331746 12.485014 5.339368 32 H 2.100448 2.150474 6.321509 9.521523 1.081604 33 H 3.231117 2.150031 6.100524 12.171417 3.146382 34 H 3.231082 4.974768 1.877823 8.086144 4.341704 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847947 8.886476 3.348828 7.721686 8.157812 37 H 6.807880 9.029015 4.065803 5.637417 8.021745 38 H 7.978720 10.218760 5.828275 3.489238 9.021067 39 H 6.566772 8.585620 4.881136 3.491242 7.400361 40 H 5.096736 7.144588 2.510970 5.648939 6.162161 41 H 4.079310 4.321759 4.904913 10.593071 4.390198 42 H 7.000118 5.970289 8.263761 14.812605 6.916896 43 H 6.638023 5.933151 7.425974 14.616237 6.853798 44 H 3.261437 3.969498 4.054149 10.892013 4.124919 45 H 2.523507 4.200100 2.743278 9.134699 3.759601 46 H 5.587950 6.846487 2.960306 9.582363 6.570374 47 H 6.615420 7.835778 3.473628 10.542387 7.682450 48 H 6.030449 6.810521 4.158381 11.272826 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160553 4.732101 4.781802 3.914736 4.692342 18 C 6.613920 4.330550 4.227247 3.662228 4.346128 19 C 10.268398 8.882165 8.852261 8.889931 9.229543 20 C 7.312347 5.297711 5.226335 4.916486 5.464770 21 C 8.287065 6.321760 6.462861 6.129968 6.764719 22 C 9.156626 7.397724 7.523690 7.324265 7.872982 23 C 9.157506 7.596261 7.556287 7.515288 7.904201 24 C 8.284984 6.770659 6.533837 6.570069 6.832345 25 C 7.320073 5.580450 5.285005 5.210185 5.524693 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558087 2.529177 3.631829 3.688571 28 C 4.182574 4.690994 3.804189 4.784424 4.698680 29 C 4.496914 5.048153 4.346782 5.135738 5.139444 30 C 4.208230 4.366491 3.844374 4.425791 4.667766 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593404 7.550276 33 H 1.080671 2.848672 3.522509 4.802874 5.820034 34 H 4.350574 2.660071 1.921381 2.476194 3.053747 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079443 5.685581 5.840667 4.953336 5.698099 37 H 8.528205 6.466914 6.754101 6.299296 7.053282 38 H 9.988635 8.252615 8.483744 8.258396 8.858912 39 H 8.540192 7.240224 6.881401 7.045743 7.166032 40 H 6.785551 5.114579 4.578960 4.582309 4.737115 41 H 3.852732 3.801176 2.722401 3.875240 3.838501 42 H 5.321140 6.093245 5.431090 6.189598 6.110983 43 H 4.874659 5.049287 4.694473 5.099544 5.381284 44 H 2.731124 1.090579 2.193336 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403090 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717580 1.402858 26 C 3.850555 6.217557 5.716515 10.204961 6.706512 27 C 4.869222 7.215420 6.517948 10.423896 7.311292 28 C 6.129577 8.516499 7.877231 11.756439 8.695975 29 C 6.577051 8.976825 8.524915 12.813361 9.496712 30 C 5.864424 8.200838 7.933888 12.644178 9.045524 31 C 4.513502 6.829044 6.574370 11.408199 7.713342 32 H 6.750062 7.912171 7.014552 8.774503 7.084399 33 H 5.677943 7.566261 7.154217 11.183170 8.003300 34 H 2.417685 4.136963 3.113550 7.022922 3.710319 35 H 2.120965 4.271891 4.332028 9.781652 5.694079 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747041 2.727876 4.584583 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673416 3.409659 40 H 3.766228 4.026578 2.681055 4.593855 2.152746 41 H 4.889912 7.112158 6.239022 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569446 43 H 6.509402 8.763863 8.638425 13.543821 9.826003 44 H 3.362191 5.082793 4.954847 9.800178 6.064189 45 H 2.556703 3.870133 3.483909 8.044566 4.413732 46 H 2.756316 4.798900 4.170232 8.520041 5.051937 47 H 2.703365 4.533284 4.421761 9.433930 5.597709 48 H 3.435156 5.727179 5.397663 10.191035 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969126 9.001197 8.951521 7.851817 6.651570 27 C 8.629576 9.523757 9.272714 8.061654 6.992806 28 C 10.015881 10.908191 10.631945 9.400234 8.358342 29 C 10.781464 11.774888 11.625482 10.447696 9.322474 30 C 10.267532 11.364181 11.378695 10.293609 9.075453 31 C 8.911664 10.034846 10.111945 9.078066 7.825089 32 H 7.842149 8.271938 7.995013 7.246014 6.760625 33 H 9.008446 9.964265 10.021276 9.128910 8.081792 34 H 5.033254 5.923273 5.770245 4.663024 3.473504 35 H 6.797714 8.063962 8.383911 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289906 4.290111 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412729 3.877897 39 H 3.878334 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877477 3.396096 2.145172 1.084696 41 H 8.177810 8.955687 8.572883 7.310722 6.345549 42 H 11.860108 12.841118 12.662305 11.464764 10.363033 43 H 11.002490 12.152006 12.249439 11.209529 9.957844 44 H 7.009832 8.164820 8.485270 7.726520 6.497998 45 H 5.332668 6.430652 6.739301 6.041346 4.860198 46 H 6.416357 7.395329 7.257583 6.091041 4.863682 47 H 6.811943 7.961176 8.093213 7.110822 5.799059 48 H 7.819025 8.911514 8.890393 7.765933 6.489639 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515593 5.422688 6.202816 6.990153 7.062976 33 H 3.023754 3.494103 3.862148 3.852098 3.419344 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761177 4.047410 5.008486 5.061357 4.101103 36 H 7.271916 8.291043 9.587809 10.018605 9.198270 37 H 8.272815 9.075215 10.448448 11.099827 10.460959 38 H 9.976794 10.542745 11.928105 12.766005 12.310989 39 H 8.078129 8.101685 9.384564 10.524636 10.513311 40 H 5.842195 6.070955 7.414479 8.425338 8.267209 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736703 3.973917 4.903728 4.955803 4.027120 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330250 3.685966 4.787277 5.492700 5.259216 47 H 4.009713 4.749345 5.680522 6.003730 5.435137 48 H 2.665282 3.207412 3.967534 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375212 0.000000 33 H 2.970138 4.162347 0.000000 34 H 4.428718 4.969354 4.922948 0.000000 35 H 2.821326 7.100269 4.720831 3.481762 0.000000 36 H 7.828065 8.716041 8.491589 5.176623 5.218849 37 H 9.081382 8.303351 9.184863 5.562233 6.814861 38 H 10.966955 9.020300 10.801446 6.945577 8.936776 39 H 9.376430 7.299145 9.407929 4.962586 8.061072 40 H 7.075013 6.415133 7.504602 2.705069 5.604127 41 H 3.371173 5.063760 4.074932 3.175281 4.530898 42 H 3.392059 7.749068 4.614316 6.934011 6.070670 43 H 2.137670 7.868337 3.948385 6.553170 4.571866 44 H 2.794452 5.162732 2.689579 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053845 46 H 4.260979 7.304634 6.152231 2.619819 3.063715 47 H 4.434543 8.526435 6.747287 3.867972 2.518158 48 H 3.081186 7.766449 5.620255 3.720714 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324950 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734809 9.995702 7.248869 5.381753 42 H 11.086742 12.184361 13.836683 11.499564 9.446319 43 H 9.712740 11.112606 13.068037 11.481103 9.189815 44 H 5.968990 7.012510 8.966035 8.252797 6.073932 45 H 4.769154 5.426124 7.242940 6.626432 4.572965 46 H 5.815108 6.862374 8.426553 6.310630 3.969443 47 H 5.433243 7.012692 8.901427 7.516268 5.117757 48 H 6.732370 8.112311 9.908609 8.019870 5.635956 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952275 4.506310 0.000000 45 H 4.540442 7.163625 6.065944 1.773425 0.000000 46 H 3.524194 6.456854 6.094371 4.759446 4.398747 47 H 4.917299 6.927239 6.016207 4.914887 4.843465 48 H 3.562547 5.190042 4.588581 4.421625 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595952469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051978156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000027 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000311 -0.000003063 -0.000001957 2 9 -0.000000493 -0.000001502 -0.000000878 3 9 0.000002204 0.000002848 0.000001377 4 8 0.000000666 0.000000810 0.000000439 5 7 -0.000001988 0.000000798 0.000000994 6 7 -0.000002332 0.000001404 0.000001393 7 7 -0.000002873 0.000002283 0.000002031 8 7 0.000000424 -0.000000962 -0.000000671 9 7 0.000000129 0.000001685 0.000001210 10 6 -0.000002740 0.000002266 0.000002223 11 6 -0.000002516 0.000001076 0.000001199 12 6 -0.000001352 -0.000000175 0.000000108 13 6 0.000000046 -0.000000161 -0.000000096 14 6 0.000000839 -0.000001171 -0.000001055 15 6 0.000002299 -0.000001134 -0.000001280 16 6 0.000000365 -0.000001721 -0.000001106 17 6 -0.000000263 -0.000002708 -0.000001668 18 6 0.000000004 -0.000001507 -0.000000935 19 6 -0.000000263 0.000001398 0.000000526 20 6 -0.000000048 -0.000000753 -0.000000656 21 6 -0.000000718 -0.000001302 -0.000000575 22 6 -0.000000706 -0.000000629 -0.000000235 23 6 0.000000175 0.000000431 0.000000387 24 6 0.000000743 0.000000982 0.000000619 25 6 0.000000759 0.000000338 0.000000062 26 6 0.000000615 0.000000247 0.000000008 27 6 0.000001160 0.000001387 0.000000701 28 6 0.000001547 0.000001789 0.000000753 29 6 0.000001209 0.000001046 0.000000433 30 6 0.000000463 -0.000000041 -0.000000098 31 6 0.000000246 -0.000000438 -0.000000374 32 1 -0.000003012 0.000003059 0.000002702 33 1 -0.000002243 0.000000799 0.000001048 34 1 0.000000565 0.000000492 0.000000101 35 1 0.000000401 -0.000001972 -0.000001358 36 1 -0.000000800 -0.000003295 -0.000001987 37 1 -0.000001401 -0.000002131 -0.000001051 38 1 -0.000001356 -0.000000954 -0.000000349 39 1 0.000001335 0.000001887 0.000000889 40 1 0.000001343 0.000000674 0.000000151 41 1 0.000001507 0.000001977 0.000000953 42 1 0.000001460 0.000001389 0.000000569 43 1 0.000000216 -0.000000639 -0.000000461 44 1 -0.000001834 -0.000001047 -0.000000178 45 1 -0.000001725 -0.000000683 -0.000000085 46 1 0.000002787 -0.000000361 -0.000000845 47 1 0.000002802 -0.000001861 -0.000001835 48 1 0.000002668 -0.000000852 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000055 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= 3.68D-11 DEPred=-1.30D-11 R=-2.84D+00 Trust test=-2.84D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-6.40926666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 -0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91796 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91084 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91428 A29 1.89001 0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 -0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 -0.00000 0.00000 -0.00000 -0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 -0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 0.00000 0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00001 -0.00001 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 -0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 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0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.296029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981724 6.703365 2 9 0 -2.019123 10.795489 2.824710 3 9 0 2.458098 9.483308 0.049516 4 8 0 1.048858 8.394397 4.501523 5 7 0 1.084615 11.154929 5.098720 6 7 0 2.103600 10.869120 5.935406 7 7 0 2.711662 12.476430 4.463102 8 7 0 -0.528919 7.361621 6.475425 9 7 0 3.815435 4.270365 11.915546 10 6 0 3.051757 11.688488 5.515757 11 6 0 1.465392 12.105465 4.226599 12 6 0 -0.144987 10.402900 5.142850 13 6 0 -0.085087 9.167216 4.201970 14 6 0 -1.387789 8.320208 4.370317 15 6 0 -1.375318 7.097890 3.445203 16 6 0 -1.519083 7.872607 5.797879 17 6 0 -2.201537 7.295838 8.059983 18 6 0 -0.887851 7.036260 7.763466 19 6 0 3.017121 4.742028 11.213146 20 6 0 0.112477 6.452950 8.663846 21 6 0 -0.089572 6.420057 10.051923 22 6 0 0.857713 5.856821 10.892157 23 6 0 2.035655 5.320765 10.350531 24 6 0 2.253409 5.355806 8.965942 25 6 0 1.296627 5.918315 8.134729 26 6 0 0.059696 9.645614 2.766266 27 6 0 1.200293 9.326762 2.029626 28 6 0 1.345765 9.805279 0.735359 29 6 0 0.387837 10.604190 0.126928 30 6 0 -0.755481 10.928777 0.851344 31 6 0 -0.898598 10.448957 2.144233 32 1 0 4.022048 11.722454 5.992464 33 1 0 0.811010 12.491634 3.458155 34 1 0 0.855568 7.946886 5.349865 35 1 0 -2.243422 8.954081 4.123292 36 1 0 -2.739605 7.103059 8.977557 37 1 0 -0.985881 6.854369 10.483506 38 1 0 0.697887 5.836636 11.965254 39 1 0 3.166218 4.940413 8.551273 40 1 0 1.456571 5.940870 7.062128 41 1 0 1.970592 8.710530 2.476545 42 1 0 0.536244 10.961481 -0.886380 43 1 0 -1.537084 11.549961 0.426746 44 1 0 -0.973293 11.057954 4.870499 45 1 0 -0.280337 10.077088 6.175392 46 1 0 -0.495817 6.482839 3.648751 47 1 0 -2.271334 6.491214 3.599236 48 1 0 -1.345537 7.410968 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890321 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623643 4.241397 4.795003 0.000000 5 N 5.412422 3.864390 5.493198 2.824616 0.000000 6 N 5.910263 5.165143 6.057215 3.048402 1.349096 7 N 7.602425 5.281120 5.338803 4.407878 2.190356 8 N 2.553866 5.228755 7.397036 2.729889 4.346032 9 N 9.345299 12.619929 13.031493 8.923527 10.065968 10 C 7.191945 5.809734 5.924107 3.986390 2.080445 11 C 6.560663 3.977836 5.030824 3.744477 1.345030 12 C 4.052743 3.006707 5.793423 2.422942 1.442018 13 C 4.016829 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900251 2.441304 3.831317 15 C 3.744718 3.804173 5.649423 2.945059 5.024435 16 C 1.735699 4.199168 7.173284 2.923547 4.247553 17 C 1.715163 6.299914 9.521806 4.943130 5.870303 18 C 2.541923 6.308953 8.757194 4.029349 5.287242 19 C 8.184716 11.505391 12.141618 7.890485 9.068963 20 C 3.980243 7.582670 9.428239 4.687319 5.980283 21 C 4.700862 8.666037 10.766721 6.000082 6.952118 22 C 6.075454 9.886877 11.544501 6.878665 7.854002 23 C 6.760071 10.151444 11.118279 6.680709 7.907177 24 C 6.290423 9.249833 9.827554 5.533084 7.067624 25 C 4.973110 7.935827 8.912288 4.403699 6.056767 26 C 5.254107 2.376366 3.627589 2.356926 2.961221 27 C 6.423440 3.626838 2.351045 2.646226 3.574201 28 C 7.602110 4.082693 1.345856 4.032708 4.574787 29 C 7.847050 3.620509 2.355493 4.945423 5.050498 30 C 6.924632 2.347068 3.613778 4.796094 4.634361 31 C 5.592083 1.355991 4.072803 3.683832 3.627743 32 H 7.984319 6.884017 6.540516 4.705181 3.122399 33 H 6.735196 3.359734 4.835467 4.234682 2.133798 34 H 4.082475 4.770199 5.746511 0.978423 3.226000 35 H 2.858042 2.264379 6.243398 3.360864 4.107435 36 H 2.451461 7.211842 10.601492 6.004573 6.788792 37 H 4.427231 8.675090 11.297808 6.503535 7.195672 38 H 6.777357 10.748112 12.584966 7.897633 8.693853 39 H 7.115857 9.693463 9.665362 5.728325 7.407658 40 H 4.910992 7.321440 7.920142 3.569695 5.583881 41 H 6.562219 4.515097 2.593321 2.247236 3.692674 42 H 8.885880 4.508840 2.598926 5.990174 6.013281 43 H 7.365885 2.559652 4.513849 5.766150 5.371843 44 H 4.112582 2.312553 6.123384 3.364487 2.072794 45 H 3.470349 3.842727 6.736316 2.720302 2.045497 46 H 4.222261 4.647414 5.539217 2.601403 5.140875 47 H 3.518830 4.380672 6.627267 3.931908 5.938104 48 H 4.645728 3.477143 4.927380 3.335230 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380602 0.000000 9 N 9.068407 11.139871 7.617361 0.000000 10 C 1.321541 1.358160 5.697717 9.826955 0.000000 11 C 2.203607 1.321642 5.615920 11.226371 2.086229 12 C 2.429331 3.594722 3.342534 9.958029 3.465684 13 C 3.269805 4.340610 2.936964 9.934409 4.233514 14 C 4.597418 5.838518 2.467393 10.020242 5.689192 15 C 5.703171 6.831414 3.157245 10.328869 6.705205 16 C 4.703385 6.393436 1.304070 8.880263 5.960966 17 C 5.984678 7.994724 2.304951 7.760336 7.305173 18 C 5.194362 7.310564 1.376132 6.856446 6.497379 19 C 8.138201 10.270218 6.471682 1.163244 8.984139 20 C 5.559812 7.790014 2.454844 5.389724 6.779431 21 C 6.445919 8.704108 3.724367 4.831495 7.628965 22 C 7.158544 9.412178 4.867719 3.508887 8.229692 23 C 7.090992 9.290981 5.075291 2.592341 8.059490 24 C 6.293109 8.437348 4.238787 3.509740 7.255618 25 C 5.477107 7.648010 2.858154 4.832670 6.575287 26 C 3.964588 4.233875 4.395561 11.256474 4.548128 27 C 4.295341 4.257518 5.159175 11.407784 4.599868 28 C 5.361582 4.785060 6.514159 12.717355 5.413787 29 C 6.062380 5.263825 7.187358 13.814387 6.108326 30 C 5.833146 5.240335 6.663799 13.698331 6.068688 31 C 4.854145 4.745712 5.331748 12.485018 5.339374 32 H 2.100447 2.150474 6.321504 9.521513 1.081605 33 H 3.231117 2.150031 6.100521 12.171413 3.146382 34 H 3.231082 4.974757 1.877825 8.086148 4.341699 35 H 5.084066 6.088947 3.317827 10.925482 6.120038 36 H 6.847958 8.886492 3.348829 7.721689 8.157824 37 H 6.807960 9.029100 4.065813 5.637415 8.021829 38 H 7.978783 10.218827 5.828280 3.489238 9.021135 39 H 6.566695 8.585530 4.881131 3.491243 7.400268 40 H 5.096645 7.144490 2.510961 5.648938 6.162061 41 H 4.079329 4.321759 4.904911 10.593076 4.390212 42 H 7.000136 5.970300 8.263760 14.812610 6.916914 43 H 6.638031 5.933158 7.425975 14.616241 6.853808 44 H 3.261435 3.969501 4.054150 10.892014 4.124919 45 H 2.523502 4.200100 2.743278 9.134700 3.759598 46 H 5.587953 6.846476 2.960311 9.582371 6.570371 47 H 6.615421 7.835773 3.473627 10.542388 7.682448 48 H 6.030457 6.810517 4.158384 11.272834 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322333 1.554270 0.000000 14 C 4.742306 2.545382 1.562945 0.000000 15 C 5.809993 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952894 2.505850 1.501839 2.481117 17 C 7.160567 4.732113 4.781807 3.914735 4.692336 18 C 6.613926 4.330559 4.227252 3.662229 4.346127 19 C 10.268394 8.882167 8.852264 8.889933 9.229548 20 C 7.312350 5.297717 5.226338 4.916487 5.464771 21 C 8.287110 6.321797 6.462883 6.129975 6.764714 22 C 9.156664 7.397755 7.523709 7.324271 7.872980 23 C 9.157505 7.596264 7.556291 7.515290 7.904206 24 C 8.284941 6.770635 6.533823 6.570066 6.832355 25 C 7.320027 5.580421 5.284988 5.210181 5.524704 26 C 3.187385 2.502704 1.520221 2.534737 3.001852 27 C 3.552205 3.558091 2.529177 3.631825 3.688563 28 C 4.182574 4.690999 3.804189 4.784420 4.698670 29 C 4.496916 5.048157 4.346782 5.135735 5.139436 30 C 4.208232 4.366494 3.844374 4.425790 4.667761 31 C 3.559314 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157875 6.593404 7.550278 33 H 1.080671 2.848673 3.522499 4.802869 5.820023 34 H 4.350563 2.660070 1.921380 2.476194 3.053749 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079460 5.685594 5.840672 4.953335 5.698092 37 H 8.528285 6.466976 6.754139 6.299309 7.053275 38 H 9.988697 8.252660 8.483772 8.258404 8.858906 39 H 8.540117 7.240179 6.881373 7.045736 7.166046 40 H 6.785465 5.114521 4.578922 4.582300 4.737134 41 H 3.852726 3.801180 2.722402 3.875235 3.838491 42 H 5.321143 6.093250 5.431090 6.189595 6.110974 43 H 4.874662 5.049288 4.694473 5.099543 5.381281 44 H 2.731130 1.090579 2.193338 2.813759 4.227907 45 H 3.310541 1.091154 2.181830 2.751613 4.186710 46 H 5.982823 4.209785 2.771395 2.166148 1.092356 47 H 6.773221 4.712259 3.507699 2.172657 1.092990 48 H 5.769079 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717022 3.032362 2.500799 3.716955 1.403091 22 C 5.971953 4.410328 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531962 4.942776 3.759972 2.451511 2.424577 25 C 4.148295 3.760361 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716518 10.204965 6.706515 27 C 4.869220 7.215421 6.517949 10.423900 7.311294 28 C 6.129575 8.516499 7.877233 11.756444 8.695977 29 C 6.577049 8.976826 8.524917 12.813364 9.496715 30 C 5.864424 8.200841 7.933891 12.644181 9.045527 31 C 4.513503 6.829049 6.574374 11.408202 7.713346 32 H 6.750061 7.912179 7.014554 8.774494 7.084398 33 H 5.677944 7.566277 7.154225 11.183166 8.003304 34 H 2.417686 4.136967 3.113554 7.022926 3.710324 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942012 37 H 4.824543 2.747032 2.727877 4.584581 2.163028 38 H 6.862700 5.078098 4.648515 2.672579 3.409082 39 H 6.175030 5.882363 4.631274 2.673416 3.409659 40 H 3.766225 4.026587 2.681058 4.593854 2.152746 41 H 4.889909 7.112158 6.239023 9.652587 6.843388 42 H 7.644922 10.048372 9.604958 13.828770 10.569448 43 H 6.509403 8.763866 8.638429 13.543824 9.826006 44 H 3.362195 5.082805 4.954854 9.800179 6.064194 45 H 2.556706 3.870148 3.483918 8.044567 4.413738 46 H 2.756317 4.798897 4.170233 8.520049 5.051940 47 H 2.703361 4.533272 4.421754 9.433930 5.597705 48 H 3.435156 5.727173 5.397663 10.191042 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793124 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969147 9.001216 8.951525 7.851803 6.651553 27 C 8.629597 9.523776 9.272718 8.061639 6.992788 28 C 10.015902 10.908211 10.631949 9.400219 8.358325 29 C 10.781485 11.774908 11.625486 10.447682 9.322457 30 C 10.267553 11.364200 11.378698 10.293596 9.075438 31 C 8.911685 10.034865 10.111949 9.078053 7.825074 32 H 7.842196 8.271980 7.995005 7.245955 6.760566 33 H 9.008489 9.964302 10.021275 9.128870 8.081751 34 H 5.033274 5.923291 5.770249 4.663010 3.473486 35 H 6.797721 8.063968 8.383912 7.524648 6.151378 36 H 2.939972 4.261396 5.278706 5.289917 4.290123 37 H 1.085477 2.135635 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177830 8.955707 8.572887 7.310707 6.345530 42 H 11.860128 12.841138 12.662309 11.464750 10.363017 43 H 11.002511 12.152025 12.249442 11.209516 9.957829 44 H 7.009866 8.164848 8.485273 7.726497 6.497972 45 H 5.332707 6.430683 6.739303 6.041319 4.860166 46 H 6.416354 7.395328 7.257590 6.091056 4.863697 47 H 6.811926 7.961162 8.093213 7.110836 5.799075 48 H 7.819024 8.911515 8.890400 7.765943 6.489649 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515601 5.422706 6.202839 6.990173 7.062990 33 H 3.023741 3.494088 3.862135 3.852089 3.419338 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761175 4.047406 5.008482 5.061355 4.101102 36 H 7.271920 8.291044 9.587809 10.018606 9.198272 37 H 8.272852 9.075251 10.448484 11.099863 10.460995 38 H 9.976822 10.542775 11.928135 12.766035 12.311018 39 H 8.078101 8.101655 9.384534 10.524608 10.513284 40 H 5.842159 6.070916 7.414441 8.425303 8.267177 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973923 4.903734 4.955809 4.027125 45 H 3.453105 4.465717 5.684369 6.108045 5.412635 46 H 3.330244 3.685953 4.787263 5.492688 5.259208 47 H 4.009711 4.749337 5.680513 6.003723 5.435134 48 H 2.665280 3.207405 3.967524 4.284908 3.887963 31 32 33 34 35 31 C 0.000000 32 H 6.375220 0.000000 33 H 2.970130 4.162347 0.000000 34 H 4.428717 4.969351 4.922935 0.000000 35 H 2.821326 7.100268 4.720831 3.481761 0.000000 36 H 7.828069 8.716051 8.491608 5.176627 5.218848 37 H 9.081418 8.303436 9.184940 5.562266 6.814875 38 H 10.966983 9.020372 10.801506 6.945602 8.936785 39 H 9.376404 7.299043 9.407858 4.962560 8.061064 40 H 7.074981 6.415027 7.504524 2.705023 5.604118 41 H 3.371173 5.063778 4.074915 3.175279 4.530894 42 H 3.392059 7.749091 4.614308 6.934010 6.070668 43 H 2.137670 7.868349 3.948383 6.553170 4.571866 44 H 2.794456 5.162732 2.689589 3.640505 2.568624 45 H 4.095214 4.609903 3.795319 2.551380 3.053844 46 H 4.260974 7.304633 6.152214 2.619821 3.063714 47 H 4.434543 8.526434 6.747280 3.867971 2.518159 48 H 3.081184 7.766455 5.620243 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324926 0.000000 38 H 4.727210 2.463013 0.000000 39 H 6.303770 4.963535 4.307103 0.000000 40 H 4.756832 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734844 9.995731 7.248837 5.381710 42 H 11.086743 12.184397 13.836714 11.499536 9.446285 43 H 9.712743 11.112643 13.068066 11.481077 9.189785 44 H 5.969002 7.012570 8.966078 8.252755 6.073881 45 H 4.769170 5.426192 7.242987 6.626385 4.572904 46 H 5.815104 6.862367 8.426549 6.310650 3.969469 47 H 5.433229 7.012664 8.901405 7.516292 5.117790 48 H 6.732363 8.112308 9.908607 8.019883 5.635972 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461824 5.952282 4.506314 0.000000 45 H 4.540444 7.163629 6.065946 1.773424 0.000000 46 H 3.524180 6.456841 6.094365 4.759446 4.398747 47 H 4.917289 6.927231 6.016206 4.914889 4.843464 48 H 3.562540 5.190033 4.588576 4.421628 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592557457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048583332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000037 -0.000008 0.000014 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2403 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2432 95. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000114 -0.000003141 -0.000001999 2 9 -0.000000440 -0.000001535 -0.000000892 3 9 0.000002189 0.000002873 0.000001366 4 8 0.000000628 0.000000792 0.000000273 5 7 -0.000002149 0.000000669 0.000000769 6 7 -0.000002172 0.000001440 0.000001539 7 7 -0.000002856 0.000002166 0.000002117 8 7 0.000000445 -0.000000905 -0.000000733 9 7 -0.000000021 0.000001808 0.000001072 10 6 -0.000002762 0.000002369 0.000002029 11 6 -0.000002197 0.000001375 0.000001466 12 6 -0.000001561 -0.000000593 0.000000064 13 6 0.000000290 -0.000000043 -0.000000131 14 6 0.000000711 -0.000001407 -0.000000909 15 6 0.000002418 -0.000001026 -0.000001167 16 6 0.000000333 -0.000001560 -0.000001231 17 6 -0.000000524 -0.000002640 -0.000001665 18 6 -0.000000041 -0.000001484 -0.000000965 19 6 0.000000233 0.000001050 0.000000941 20 6 0.000000017 -0.000000849 -0.000000394 21 6 -0.000000782 -0.000001194 -0.000000682 22 6 -0.000000702 -0.000000592 -0.000000234 23 6 -0.000000154 0.000000621 0.000000323 24 6 0.000000766 0.000000968 0.000000371 25 6 0.000000759 0.000000260 0.000000036 26 6 0.000000469 0.000000319 0.000000126 27 6 0.000001314 0.000001419 0.000000555 28 6 0.000001537 0.000001746 0.000000888 29 6 0.000001188 0.000001088 0.000000416 30 6 0.000000574 -0.000000061 -0.000000226 31 6 0.000000116 -0.000000400 -0.000000219 32 1 -0.000003074 0.000003072 0.000002645 33 1 -0.000002327 0.000000770 0.000001018 34 1 0.000000537 0.000000435 0.000000297 35 1 0.000000353 -0.000001936 -0.000001362 36 1 -0.000000687 -0.000003339 -0.000001985 37 1 -0.000001371 -0.000002059 -0.000001071 38 1 -0.000001318 -0.000000918 -0.000000299 39 1 0.000001349 0.000001809 0.000000901 40 1 0.000001297 0.000000654 0.000000099 41 1 0.000001504 0.000001976 0.000000946 42 1 0.000001446 0.000001389 0.000000594 43 1 0.000000214 -0.000000645 -0.000000472 44 1 -0.000001855 -0.000000965 -0.000000331 45 1 -0.000001740 -0.000000644 0.000000010 46 1 0.000002734 -0.000000370 -0.000000869 47 1 0.000002763 -0.000001905 -0.000001860 48 1 0.000002666 -0.000000859 -0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003339 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000049 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= -6.41D-11 DEPred=-2.30D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-4.68035683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882620D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 -0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -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 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.653225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981722 6.703363 2 9 0 -2.019127 10.795478 2.824706 3 9 0 2.458114 9.483331 0.049527 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084606 11.154928 5.098722 6 7 0 2.103596 10.869117 5.935402 7 7 0 2.711643 12.476446 4.463112 8 7 0 -0.528919 7.361614 6.475421 9 7 0 3.815435 4.270361 11.915542 10 6 0 3.051747 11.688494 5.515757 11 6 0 1.465374 12.105476 4.226610 12 6 0 -0.144993 10.402893 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387788 8.320200 4.370313 15 6 0 -1.375312 7.097882 3.445199 16 6 0 -1.519083 7.872600 5.797875 17 6 0 -2.201535 7.295841 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742024 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089549 6.420101 10.051925 22 6 0 0.857736 5.856865 10.892159 23 6 0 2.035655 5.320763 10.350528 24 6 0 2.253386 5.355758 8.965934 25 6 0 1.296605 5.918269 8.134722 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200300 9.326770 2.029631 28 6 0 1.345776 9.805292 0.735367 29 6 0 0.387847 10.604200 0.126934 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022040 11.722462 5.992460 33 1 0 0.810986 12.491648 3.458172 34 1 0 0.855568 7.946881 5.349865 35 1 0 -2.243422 8.954070 4.123286 36 1 0 -2.739601 7.103063 8.977558 37 1 0 -0.985839 6.854452 10.483510 38 1 0 0.697928 5.836715 11.965259 39 1 0 3.166178 4.940329 8.551263 40 1 0 1.456531 5.940791 7.062117 41 1 0 1.970601 8.710541 2.476551 42 1 0 0.536255 10.961496 -0.886372 43 1 0 -1.537081 11.549960 0.426747 44 1 0 -0.973300 11.057945 4.870496 45 1 0 -0.280344 10.077082 6.175392 46 1 0 -0.495812 6.482831 3.648751 47 1 0 -2.271329 6.491205 3.599227 48 1 0 -1.345526 7.410960 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890315 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412414 3.864390 5.493189 2.824619 0.000000 6 N 5.910258 5.165142 6.057194 3.048399 1.349096 7 N 7.602416 5.281118 5.338796 4.407889 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619927 13.031488 8.923523 10.065968 10 C 7.191939 5.809732 5.924087 3.986394 2.080445 11 C 6.560653 3.977836 5.030825 3.744489 1.345030 12 C 4.052734 3.006708 5.793418 2.422943 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744722 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299908 9.521808 4.943127 5.870293 18 C 2.541923 6.308949 8.757194 4.029345 5.287236 19 C 8.184715 11.505388 12.141614 7.890481 9.068963 20 C 3.980243 7.582666 9.428238 4.687316 5.980279 21 C 4.700863 8.666019 10.766704 6.000063 6.952082 22 C 6.075454 9.886862 11.544485 6.878648 7.853971 23 C 6.760070 10.151441 11.118276 6.680705 7.907176 24 C 6.290420 9.249843 9.827567 5.533096 7.067655 25 C 4.973107 7.935838 8.912303 4.403715 6.056801 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574195 28 C 7.602111 4.082693 1.345856 4.032708 4.574778 29 C 7.847051 3.620509 2.355493 4.945424 5.050490 30 C 6.924630 2.347068 3.613778 4.796094 4.634355 31 C 5.592080 1.355991 4.072803 3.683832 3.627740 32 H 7.984314 6.884014 6.540491 4.705182 3.122399 33 H 6.735183 3.359734 4.835480 4.234698 2.133798 34 H 4.082473 4.770200 5.746513 0.978423 3.226003 35 H 2.858042 2.264376 6.243401 3.360864 4.107435 36 H 2.451463 7.211838 10.601493 6.004569 6.788781 37 H 4.427233 8.675059 11.297779 6.503505 7.195608 38 H 6.777359 10.748089 12.584940 7.897609 8.693805 39 H 7.115854 9.693482 9.665388 5.728350 7.407713 40 H 4.910986 7.321463 7.920174 3.569734 5.583947 41 H 6.562220 4.515097 2.593321 2.247237 3.692668 42 H 8.885881 4.508840 2.598926 5.990174 6.013273 43 H 7.365883 2.559652 4.513849 5.766150 5.371838 44 H 4.112572 2.312553 6.123377 3.364487 2.072793 45 H 3.470339 3.842728 6.736313 2.720304 2.045498 46 H 4.222264 4.647414 5.539231 2.601402 5.140878 47 H 3.518839 4.380668 6.627277 3.931908 5.938105 48 H 4.645733 3.477142 4.927389 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068409 11.139879 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826962 0.000000 11 C 2.203606 1.321642 5.615922 11.226375 2.086229 12 C 2.429332 3.594723 3.342532 9.958027 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157243 10.328865 6.705205 16 C 4.703385 6.393437 1.304071 8.880262 5.960967 17 C 5.984672 7.994715 2.304952 7.760335 7.305167 18 C 5.194358 7.310561 1.376132 6.856445 6.497377 19 C 8.138203 10.270225 6.471681 1.163244 8.984145 20 C 5.559810 7.790014 2.454844 5.389723 6.779431 21 C 6.445881 8.704069 3.724362 4.831495 7.628927 22 C 7.158511 9.412145 4.867716 3.508887 8.229659 23 C 7.090993 9.290987 5.075290 2.592341 8.059495 24 C 6.293146 8.437393 4.238790 3.509739 7.255663 25 C 5.477147 7.648055 2.858158 4.832670 6.575333 26 C 3.964580 4.233876 4.395560 11.256470 4.548122 27 C 4.295326 4.257516 5.159175 11.407780 4.599856 28 C 5.361565 4.785054 6.514159 12.717351 5.413771 29 C 6.062365 5.263817 7.187358 13.814382 6.108311 30 C 5.833136 5.240328 6.663798 13.698328 6.068677 31 C 4.854138 4.745709 5.331746 12.485014 5.339368 32 H 2.100447 2.150474 6.321508 9.521522 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146382 34 H 3.231082 4.974767 1.877823 8.086144 4.341704 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847951 8.886481 3.348828 7.721686 8.157816 37 H 6.807895 9.029030 4.065804 5.637417 8.021760 38 H 7.978731 10.218772 5.828275 3.489238 9.021079 39 H 6.566759 8.585606 4.881135 3.491242 7.400346 40 H 5.096722 7.144573 2.510968 5.648938 6.162145 41 H 4.079312 4.321760 4.904913 10.593072 4.390200 42 H 7.000120 5.970289 8.263760 14.812606 6.916897 43 H 6.638023 5.933150 7.425974 14.616238 6.853798 44 H 3.261437 3.969498 4.054148 10.892013 4.124919 45 H 2.523506 4.200100 2.743277 9.134699 3.759601 46 H 5.587951 6.846486 2.960307 9.582364 6.570374 47 H 6.615420 7.835777 3.473629 10.542388 7.682450 48 H 6.030450 6.810520 4.158382 11.272827 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322339 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160556 4.732103 4.781803 3.914735 4.692340 18 C 6.613922 4.330552 4.227248 3.662228 4.346128 19 C 10.268398 8.882165 8.852261 8.889932 9.229544 20 C 7.312348 5.297712 5.226335 4.916486 5.464771 21 C 8.287073 6.321766 6.462865 6.129969 6.764718 22 C 9.156632 7.397729 7.523692 7.324266 7.872982 23 C 9.157507 7.596261 7.556288 7.515288 7.904202 24 C 8.284977 6.770655 6.533834 6.570068 6.832347 25 C 7.320066 5.580445 5.285002 5.210184 5.524695 26 C 3.187390 2.502702 1.520221 2.534739 3.001855 27 C 3.552209 3.558088 2.529177 3.631829 3.688570 28 C 4.182575 4.690994 3.804189 4.784424 4.698679 29 C 4.496914 5.048153 4.346782 5.135738 5.139443 30 C 4.208230 4.366492 3.844374 4.425791 4.667765 31 C 3.559314 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522508 4.802873 5.820032 34 H 4.350573 2.660071 1.921381 2.476194 3.053748 35 H 4.867977 2.746271 2.170260 1.093125 2.158437 36 H 8.079447 5.685584 5.840668 4.953335 5.698098 37 H 8.528218 6.466924 6.754107 6.299298 7.053281 38 H 9.988645 8.252622 8.483749 8.258397 8.858911 39 H 8.540181 7.240216 6.881396 7.045742 7.166035 40 H 6.785538 5.114569 4.578954 4.582308 4.737118 41 H 3.852733 3.801176 2.722401 3.875239 3.838499 42 H 5.321140 6.093246 5.431090 6.189598 6.110982 43 H 4.874658 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193336 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717019 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716515 10.204962 6.706512 27 C 4.869222 7.215420 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577051 8.976825 8.524916 12.813361 9.496713 30 C 5.864424 8.200838 7.933889 12.644178 9.045525 31 C 4.513502 6.829045 6.574371 11.408199 7.713343 32 H 6.750062 7.912175 7.014554 8.774503 7.084400 33 H 5.677943 7.566264 7.154219 11.183169 8.003301 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673415 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652584 6.843386 42 H 7.644923 10.048371 9.604957 13.828766 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362191 5.082795 4.954848 9.800177 6.064189 45 H 2.556703 3.870136 3.483911 8.044566 4.413733 46 H 2.756316 4.798899 4.170232 8.520042 5.051937 47 H 2.703365 4.533282 4.421760 9.433931 5.597709 48 H 3.435156 5.727177 5.397663 10.191037 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969129 9.001200 8.951522 7.851815 6.651567 27 C 8.629580 9.523760 9.272715 8.061652 6.992803 28 C 10.015884 10.908194 10.631945 9.400231 8.358339 29 C 10.781468 11.774891 11.625483 10.447694 9.322471 30 C 10.267535 11.364184 11.378695 10.293607 9.075451 31 C 8.911667 10.034849 10.111946 9.078064 7.825087 32 H 7.842158 8.271947 7.995013 7.246005 6.760617 33 H 9.008453 9.964271 10.021276 9.128904 8.081786 34 H 5.033257 5.923276 5.770245 4.663021 3.473501 35 H 6.797715 8.063963 8.383911 7.524651 6.151382 36 H 2.939979 4.261400 5.278702 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955691 8.572884 7.310720 6.345546 42 H 11.860111 12.841121 12.662305 11.464762 10.363031 43 H 11.002493 12.152009 12.249439 11.209527 9.957841 44 H 7.009837 8.164824 8.485270 7.726516 6.497993 45 H 5.332674 6.430657 6.739301 6.041341 4.860192 46 H 6.416356 7.395328 7.257585 6.091044 4.863684 47 H 6.811941 7.961174 8.093213 7.110825 5.799063 48 H 7.819025 8.911514 8.890394 7.765935 6.489641 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515593 5.422690 6.202818 6.990155 7.062977 33 H 3.023753 3.494102 3.862147 3.852097 3.419343 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271917 8.291043 9.587809 10.018605 9.198270 37 H 8.272821 9.075221 10.448454 11.099833 10.460964 38 H 9.976798 10.542750 11.928110 12.766010 12.310993 39 H 8.078124 8.101680 9.384559 10.524632 10.513306 40 H 5.842189 6.070949 7.414472 8.425333 8.267204 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903729 4.955803 4.027120 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685964 4.787275 5.492698 5.259215 47 H 4.009713 4.749344 5.680521 6.003729 5.435136 48 H 2.665282 3.207411 3.967532 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970136 4.162347 0.000000 34 H 4.428718 4.969354 4.922947 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828066 8.716045 8.491593 5.176623 5.218849 37 H 9.081387 8.303367 9.184875 5.562238 6.814863 38 H 10.966959 9.020314 10.801456 6.945581 8.936777 39 H 9.376426 7.299129 9.407918 4.962582 8.061071 40 H 7.075008 6.415116 7.504590 2.705061 5.604126 41 H 3.371173 5.063762 4.074931 3.175281 4.530897 42 H 3.392059 7.749070 4.614315 6.934011 6.070670 43 H 2.137670 7.868338 3.948384 6.553170 4.571866 44 H 2.794452 5.162732 2.689580 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053845 46 H 4.260979 7.304634 6.152229 2.619820 3.063715 47 H 4.434543 8.526435 6.747286 3.867972 2.518158 48 H 3.081186 7.766450 5.620254 3.720715 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324947 0.000000 38 H 4.727219 2.463014 0.000000 39 H 6.303758 4.963536 4.307103 0.000000 40 H 4.756817 4.301845 4.962572 2.478179 0.000000 41 H 8.187373 8.734815 9.995707 7.248863 5.381746 42 H 11.086742 12.184366 13.836688 11.499560 9.446314 43 H 9.712740 11.112612 13.068041 11.481098 9.189810 44 H 5.968993 7.012520 8.966042 8.252790 6.073923 45 H 4.769158 5.426135 7.242947 6.626424 4.572954 46 H 5.815107 6.862372 8.426553 6.310634 3.969447 47 H 5.433240 7.012687 8.901424 7.516273 5.117763 48 H 6.732369 8.112310 9.908608 8.019872 5.635959 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461820 5.952276 4.506311 0.000000 45 H 4.540442 7.163626 6.065944 1.773425 0.000000 46 H 3.524193 6.456852 6.094370 4.759446 4.398747 47 H 4.917298 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190041 4.588580 4.421625 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595331964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051357688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2205. Iteration 1 A*A^-1 deviation from orthogonality is 4.37D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2205. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3112 1498. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000374 -0.000003055 -0.000001945 2 9 -0.000000500 -0.000001500 -0.000000882 3 9 0.000002211 0.000002849 0.000001370 4 8 0.000000639 0.000000801 0.000000448 5 7 -0.000001911 0.000000728 0.000001080 6 7 -0.000002430 0.000001451 0.000001267 7 7 -0.000002778 0.000002351 0.000002015 8 7 0.000000391 -0.000000979 -0.000000608 9 7 0.000000044 0.000001736 0.000001134 10 6 -0.000002751 0.000002214 0.000002288 11 6 -0.000002626 0.000001007 0.000001232 12 6 -0.000001309 -0.000000123 0.000000134 13 6 0.000000076 -0.000000151 -0.000000102 14 6 0.000000834 -0.000001164 -0.000001093 15 6 0.000002304 -0.000001131 -0.000001283 16 6 0.000000460 -0.000001758 -0.000001060 17 6 -0.000000269 -0.000002721 -0.000001624 18 6 0.000000064 -0.000001481 -0.000001068 19 6 0.000000135 0.000001165 0.000000876 20 6 -0.000000047 -0.000000771 -0.000000616 21 6 -0.000000768 -0.000001267 -0.000000684 22 6 -0.000000941 -0.000000524 -0.000000150 23 6 0.000000071 0.000000492 0.000000277 24 6 0.000000763 0.000001005 0.000000351 25 6 0.000000662 0.000000391 0.000000036 26 6 0.000000597 0.000000258 0.000000000 27 6 0.000001128 0.000001392 0.000000728 28 6 0.000001570 0.000001778 0.000000751 29 6 0.000001183 0.000001063 0.000000434 30 6 0.000000449 -0.000000046 -0.000000075 31 6 0.000000296 -0.000000464 -0.000000385 32 1 -0.000002999 0.000003068 0.000002699 33 1 -0.000002255 0.000000815 0.000001016 34 1 0.000000568 0.000000503 0.000000085 35 1 0.000000394 -0.000001973 -0.000001359 36 1 -0.000000801 -0.000003293 -0.000001994 37 1 -0.000001369 -0.000002141 -0.000001046 38 1 -0.000001329 -0.000000967 -0.000000282 39 1 0.000001387 0.000001853 0.000000904 40 1 0.000001349 0.000000662 0.000000187 41 1 0.000001511 0.000001977 0.000000951 42 1 0.000001465 0.000001390 0.000000561 43 1 0.000000219 -0.000000639 -0.000000465 44 1 -0.000001831 -0.000001053 -0.000000177 45 1 -0.000001731 -0.000000673 -0.000000106 46 1 0.000002785 -0.000000359 -0.000000844 47 1 0.000002797 -0.000001864 -0.000001834 48 1 0.000002667 -0.000000854 -0.000001140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001390 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 0.000000055 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= 9.09D-11 DEPred=-1.65D-11 R=-5.50D+00 Trust test=-5.50D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-5.60143341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 -0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 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-0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D110 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.895571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995851 7.981722 6.703364 2 9 0 -2.019123 10.795490 2.824710 3 9 0 2.458096 9.483307 0.049515 4 8 0 1.048857 8.394397 4.501522 5 7 0 1.084617 11.154928 5.098720 6 7 0 2.103600 10.869118 5.935407 7 7 0 2.711665 12.476428 4.463103 8 7 0 -0.528919 7.361622 6.475425 9 7 0 3.815436 4.270368 11.915547 10 6 0 3.051759 11.688485 5.515759 11 6 0 1.465395 12.105464 4.226599 12 6 0 -0.144986 10.402900 5.142849 13 6 0 -0.085087 9.167217 4.201970 14 6 0 -1.387789 8.320209 4.370317 15 6 0 -1.375319 7.097891 3.445202 16 6 0 -1.519083 7.872608 5.797879 17 6 0 -2.201538 7.295836 8.059982 18 6 0 -0.887852 7.036260 7.763465 19 6 0 3.017122 4.742030 11.213147 20 6 0 0.112477 6.452950 8.663846 21 6 0 -0.089573 6.420054 10.051923 22 6 0 0.857711 5.856819 10.892157 23 6 0 2.035656 5.320767 10.350531 24 6 0 2.253411 5.355811 8.965942 25 6 0 1.296629 5.918319 8.134730 26 6 0 0.059695 9.645615 2.766266 27 6 0 1.200292 9.326762 2.029625 28 6 0 1.345764 9.805278 0.735358 29 6 0 0.387836 10.604190 0.126927 30 6 0 -0.755481 10.928777 0.851344 31 6 0 -0.898598 10.448958 2.144233 32 1 0 4.022050 11.722450 5.992466 33 1 0 0.811013 12.491633 3.458154 34 1 0 0.855568 7.946886 5.349864 35 1 0 -2.243422 8.954082 4.123293 36 1 0 -2.739606 7.103056 8.977556 37 1 0 -0.985884 6.854363 10.483505 38 1 0 0.697884 5.836631 11.965253 39 1 0 3.166222 4.940421 8.551275 40 1 0 1.456574 5.940876 7.062128 41 1 0 1.970591 8.710529 2.476544 42 1 0 0.536242 10.961480 -0.886380 43 1 0 -1.537084 11.549962 0.426747 44 1 0 -0.973292 11.057955 4.870498 45 1 0 -0.280337 10.077088 6.175392 46 1 0 -0.495818 6.482840 3.648750 47 1 0 -2.271336 6.491215 3.599236 48 1 0 -1.345539 7.410969 2.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890322 0.000000 3 F 8.733500 5.428538 0.000000 4 O 4.623643 4.241397 4.795003 0.000000 5 N 5.412424 3.864391 5.493199 2.824615 0.000000 6 N 5.910264 5.165143 6.057217 3.048401 1.349096 7 N 7.602427 5.281121 5.338805 4.407877 2.190356 8 N 2.553866 5.228755 7.397035 2.729889 4.346030 9 N 9.345300 12.619929 13.031494 8.923527 10.065966 10 C 7.191946 5.809735 5.924109 3.986390 2.080445 11 C 6.560665 3.977837 5.030825 3.744476 1.345030 12 C 4.052745 3.006707 5.793423 2.422942 1.442018 13 C 4.016830 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985716 5.900251 2.441304 3.831317 15 C 3.744716 3.804173 5.649423 2.945059 5.024435 16 C 1.735699 4.199169 7.173284 2.923547 4.247553 17 C 1.715163 6.299914 9.521807 4.943130 5.870304 18 C 2.541923 6.308953 8.757194 4.029349 5.287242 19 C 8.184716 11.505391 12.141619 7.890485 9.068961 20 C 3.980243 7.582670 9.428239 4.687319 5.980282 21 C 4.700861 8.666037 10.766722 6.000083 6.952120 22 C 6.075454 9.886877 11.544502 6.878666 7.854002 23 C 6.760071 10.151444 11.118279 6.680709 7.907176 24 C 6.290423 9.249832 9.827553 5.533083 7.067620 25 C 4.973110 7.935825 8.912287 4.403698 6.056763 26 C 5.254108 2.376366 3.627589 2.356926 2.961222 27 C 6.423440 3.626838 2.351045 2.646226 3.574202 28 C 7.602110 4.082693 1.345856 4.032708 4.574788 29 C 7.847051 3.620508 2.355493 4.945423 5.050499 30 C 6.924632 2.347068 3.613778 4.796094 4.634362 31 C 5.592084 1.355991 4.072803 3.683832 3.627744 32 H 7.984319 6.884018 6.540519 4.705180 3.122399 33 H 6.735199 3.359735 4.835466 4.234681 2.133798 34 H 4.082475 4.770199 5.746511 0.978423 3.225999 35 H 2.858042 2.264379 6.243398 3.360864 4.107435 36 H 2.451461 7.211843 10.601492 6.004573 6.788793 37 H 4.427230 8.675091 11.297810 6.503537 7.195675 38 H 6.777357 10.748113 12.584968 7.897635 8.693855 39 H 7.115858 9.693461 9.665360 5.728323 7.407652 40 H 4.910993 7.321438 7.920140 3.569692 5.583875 41 H 6.562219 4.515097 2.593321 2.247236 3.692674 42 H 8.885880 4.508840 2.598926 5.990174 6.013282 43 H 7.365886 2.559652 4.513849 5.766150 5.371844 44 H 4.112585 2.312553 6.123383 3.364487 2.072794 45 H 3.470351 3.842726 6.736317 2.720303 2.045497 46 H 4.222260 4.647414 5.539216 2.601403 5.140875 47 H 3.518828 4.380672 6.627266 3.931909 5.938104 48 H 4.645727 3.477142 4.927379 3.335231 5.216809 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418631 6.380600 0.000000 9 N 9.068404 11.139867 7.617362 0.000000 10 C 1.321541 1.358161 5.697715 9.826951 0.000000 11 C 2.203607 1.321642 5.615918 11.226368 2.086229 12 C 2.429331 3.594722 3.342534 9.958029 3.465684 13 C 3.269805 4.340610 2.936964 9.934409 4.233514 14 C 4.597417 5.838518 2.467393 10.020243 5.689192 15 C 5.703170 6.831414 3.157245 10.328871 6.705205 16 C 4.703385 6.393436 1.304070 8.880264 5.960965 17 C 5.984678 7.994725 2.304951 7.760336 7.305173 18 C 5.194361 7.310563 1.376132 6.856446 6.497377 19 C 8.138198 10.270214 6.471683 1.163244 8.984135 20 C 5.559810 7.790012 2.454844 5.389724 6.779428 21 C 6.445920 8.704108 3.724367 4.831495 7.628966 22 C 7.158544 9.412178 4.867720 3.508887 8.229692 23 C 7.090990 9.290978 5.075291 2.592341 8.059486 24 C 6.293103 8.437342 4.238787 3.509740 7.255611 25 C 5.477101 7.648004 2.858154 4.832671 6.575280 26 C 3.964589 4.233876 4.395561 11.256474 4.548129 27 C 4.295342 4.257519 5.159175 11.407785 4.599869 28 C 5.361584 4.785061 6.514159 12.717356 5.413789 29 C 6.062382 5.263827 7.187358 13.814387 6.108329 30 C 5.833147 5.240337 6.663799 13.698332 6.068690 31 C 4.854146 4.745713 5.331747 12.485018 5.339375 32 H 2.100447 2.150474 6.321502 9.521508 1.081605 33 H 3.231117 2.150031 6.100520 12.171411 3.146382 34 H 3.231081 4.974755 1.877825 8.086148 4.341698 35 H 5.084066 6.088948 3.317827 10.925483 6.120038 36 H 6.847959 8.886493 3.348829 7.721690 8.157825 37 H 6.807963 9.029104 4.065813 5.637415 8.021832 38 H 7.978785 10.218829 5.828281 3.489238 9.021136 39 H 6.566687 8.585521 4.881131 3.491243 7.400259 40 H 5.096637 7.144481 2.510960 5.648938 6.162051 41 H 4.079330 4.321759 4.904911 10.593077 4.390213 42 H 7.000138 5.970302 8.263760 14.812611 6.916917 43 H 6.638033 5.933160 7.425975 14.616241 6.853810 44 H 3.261435 3.969502 4.054150 10.892014 4.124919 45 H 2.523501 4.200100 2.743277 9.134700 3.759598 46 H 5.587953 6.846475 2.960312 9.582373 6.570370 47 H 6.615421 7.835773 3.473628 10.542390 7.682448 48 H 6.030457 6.810517 4.158385 11.272836 6.881268 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322333 1.554270 0.000000 14 C 4.742306 2.545382 1.562945 0.000000 15 C 5.809993 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952895 2.505850 1.501839 2.481117 17 C 7.160568 4.732115 4.781808 3.914735 4.692335 18 C 6.613926 4.330559 4.227252 3.662229 4.346127 19 C 10.268392 8.882167 8.852265 8.889934 9.229550 20 C 7.312349 5.297717 5.226339 4.916487 5.464772 21 C 8.287111 6.321798 6.462884 6.129975 6.764714 22 C 9.156664 7.397756 7.523710 7.324272 7.872980 23 C 9.157502 7.596264 7.556291 7.515290 7.904207 24 C 8.284936 6.770632 6.533822 6.570066 6.832357 25 C 7.320023 5.580419 5.284987 5.210181 5.524705 26 C 3.187385 2.502704 1.520221 2.534737 3.001852 27 C 3.552205 3.558091 2.529177 3.631825 3.688563 28 C 4.182575 4.690999 3.804189 4.784420 4.698670 29 C 4.496917 5.048157 4.346782 5.135735 5.139435 30 C 4.208233 4.366494 3.844374 4.425789 4.667760 31 C 3.559315 3.092208 2.557135 3.118707 3.626215 32 H 3.130730 4.452780 5.157875 6.593404 7.550278 33 H 1.080671 2.848673 3.522499 4.802869 5.820023 34 H 4.350561 2.660070 1.921380 2.476194 3.053750 35 H 4.867977 2.746271 2.170259 1.093125 2.158437 36 H 8.079462 5.685596 5.840673 4.953335 5.698091 37 H 8.528288 6.466980 6.754141 6.299310 7.053274 38 H 9.988699 8.252663 8.483774 8.258405 8.858906 39 H 8.540110 7.240176 6.881371 7.045736 7.166049 40 H 6.785458 5.114517 4.578919 4.582300 4.737136 41 H 3.852726 3.801180 2.722402 3.875235 3.838491 42 H 5.321145 6.093250 5.431090 6.189594 6.110974 43 H 4.874663 5.049288 4.694473 5.099543 5.381280 44 H 2.731130 1.090579 2.193338 2.813760 4.227908 45 H 3.310541 1.091154 2.181830 2.751613 4.186710 46 H 5.982823 4.209785 2.771395 2.166148 1.092356 47 H 6.773221 4.712259 3.507699 2.172657 1.092990 48 H 5.769079 4.233848 2.815374 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726759 6.610506 5.693208 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717022 3.032362 2.500799 3.716956 1.403091 22 C 5.971953 4.410328 3.771841 2.451294 2.424070 23 C 6.314642 5.205893 4.264120 1.429097 2.797385 24 C 5.531962 4.942776 3.759972 2.451512 2.424577 25 C 4.148295 3.760361 2.481851 3.717580 1.402858 26 C 3.850556 6.217561 5.716518 10.204965 6.706515 27 C 4.869220 7.215421 6.517950 10.423901 7.311294 28 C 6.129575 8.516499 7.877233 11.756444 8.695977 29 C 6.577049 8.976826 8.524917 12.813365 9.496715 30 C 5.864424 8.200841 7.933891 12.644182 9.045527 31 C 4.513504 6.829049 6.574374 11.408203 7.713346 32 H 6.750060 7.912179 7.014553 8.774489 7.084395 33 H 5.677945 7.566279 7.154225 11.183165 8.003303 34 H 2.417686 4.136967 3.113555 7.022927 3.710324 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215282 6.611522 2.942012 37 H 4.824543 2.747031 2.727877 4.584581 2.163028 38 H 6.862700 5.078097 4.648515 2.672579 3.409082 39 H 6.175030 5.882363 4.631274 2.673416 3.409659 40 H 3.766225 4.026588 2.681058 4.593854 2.152746 41 H 4.889909 7.112158 6.239023 9.652588 6.843388 42 H 7.644922 10.048372 9.604959 13.828770 10.569449 43 H 6.509403 8.763867 8.638429 13.543824 9.826006 44 H 3.362196 5.082807 4.954855 9.800179 6.064194 45 H 2.556706 3.870149 3.483919 8.044567 4.413738 46 H 2.756317 4.798896 4.170233 8.520051 5.051941 47 H 2.703361 4.533271 4.421754 9.433932 5.597706 48 H 3.435156 5.727173 5.397663 10.191044 6.503887 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969148 9.001217 8.951525 7.851802 6.651552 27 C 8.629598 9.523777 9.272718 8.061638 6.992787 28 C 10.015903 10.908212 10.631949 9.400218 8.358324 29 C 10.781486 11.774909 11.625487 10.447681 9.322456 30 C 10.267554 11.364201 11.378698 10.293595 9.075437 31 C 8.911686 10.034866 10.111949 9.078052 7.825073 32 H 7.842196 8.271979 7.995001 7.245947 6.760559 33 H 9.008491 9.964303 10.021273 9.128866 8.081747 34 H 5.033276 5.923292 5.770249 4.663010 3.473485 35 H 6.797721 8.063968 8.383912 7.524648 6.151378 36 H 2.939971 4.261396 5.278706 5.289917 4.290123 37 H 1.085477 2.135634 3.391062 3.878362 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396095 2.145171 1.084696 41 H 8.177831 8.955708 8.572888 7.310706 6.345529 42 H 11.860130 12.841139 12.662309 11.464749 10.363016 43 H 11.002512 12.152026 12.249443 11.209515 9.957828 44 H 7.009868 8.164849 8.485273 7.726495 6.497970 45 H 5.332709 6.430684 6.739303 6.041317 4.860164 46 H 6.416354 7.395328 7.257592 6.091058 4.863699 47 H 6.811925 7.961162 8.093214 7.110838 5.799077 48 H 7.819024 8.911516 8.890401 7.765945 6.489650 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515602 5.422707 6.202841 6.990176 7.062992 33 H 3.023741 3.494087 3.862134 3.852089 3.419339 34 H 3.192816 3.612047 4.998758 5.878699 5.632392 35 H 2.761175 4.047406 5.008482 5.061355 4.101102 36 H 7.271920 8.291044 9.587809 10.018606 9.198273 37 H 8.272854 9.075253 10.448486 11.099865 10.460997 38 H 9.976824 10.542777 11.928137 12.766037 12.311020 39 H 8.078099 8.101653 9.384533 10.524606 10.513282 40 H 5.842156 6.070914 7.414439 8.425301 8.267175 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736707 3.973922 4.903734 4.955809 4.027124 45 H 3.453105 4.465718 5.684369 6.108045 5.412635 46 H 3.330243 3.685953 4.787262 5.492687 5.259208 47 H 4.009711 4.749336 5.680512 6.003722 5.435134 48 H 2.665280 3.207405 3.967523 4.284908 3.887962 31 32 33 34 35 31 C 0.000000 32 H 6.375222 0.000000 33 H 2.970131 4.162347 0.000000 34 H 4.428717 4.969349 4.922933 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828070 8.716051 8.491611 5.176628 5.218848 37 H 9.081420 8.303439 9.184944 5.562268 6.814875 38 H 10.966985 9.020373 10.801508 6.945604 8.936785 39 H 9.376403 7.299032 9.407852 4.962558 8.061064 40 H 7.074979 6.415017 7.504518 2.705020 5.604117 41 H 3.371173 5.063780 4.074914 3.175279 4.530894 42 H 3.392059 7.749094 4.614309 6.934010 6.070668 43 H 2.137670 7.868352 3.948384 6.553170 4.571866 44 H 2.794455 5.162732 2.689589 3.640504 2.568624 45 H 4.095214 4.609903 3.795319 2.551380 3.053843 46 H 4.260974 7.304633 6.152213 2.619822 3.063714 47 H 4.434543 8.526434 6.747280 3.867972 2.518159 48 H 3.081183 7.766456 5.620243 3.720718 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324924 0.000000 38 H 4.727209 2.463013 0.000000 39 H 6.303770 4.963535 4.307103 0.000000 40 H 4.756832 4.301846 4.962571 2.478178 0.000000 41 H 8.187374 8.734846 9.995733 7.248835 5.381708 42 H 11.086743 12.184399 13.836716 11.499534 9.446283 43 H 9.712743 11.112644 13.068067 11.481075 9.189784 44 H 5.969005 7.012574 8.966081 8.252752 6.073877 45 H 4.769172 5.426195 7.242989 6.626382 4.572899 46 H 5.815103 6.862366 8.426549 6.310653 3.969472 47 H 5.433227 7.012662 8.901405 7.516295 5.117794 48 H 6.732362 8.112307 9.908608 8.019885 5.635974 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461824 5.952281 4.506314 0.000000 45 H 4.540445 7.163629 6.065945 1.773424 0.000000 46 H 3.524180 6.456840 6.094364 4.759447 4.398747 47 H 4.917289 6.927230 6.016206 4.914890 4.843464 48 H 3.562540 5.190032 4.588575 4.421628 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9592212869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9048238773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= -0.000033 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2773 368. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000092 -0.000003146 -0.000002000 2 9 -0.000000454 -0.000001531 -0.000000882 3 9 0.000002181 0.000002875 0.000001373 4 8 0.000000634 0.000000790 0.000000279 5 7 -0.000002154 0.000000671 0.000000763 6 7 -0.000002155 0.000001423 0.000001575 7 7 -0.000002884 0.000002136 0.000002140 8 7 0.000000441 -0.000000897 -0.000000762 9 7 -0.000000006 0.000001798 0.000001086 10 6 -0.000002750 0.000002401 0.000001994 11 6 -0.000002172 0.000001411 0.000001437 12 6 -0.000001569 -0.000000587 0.000000067 13 6 0.000000268 -0.000000080 -0.000000122 14 6 0.000000715 -0.000001398 -0.000000909 15 6 0.000002413 -0.000001024 -0.000001167 16 6 0.000000316 -0.000001541 -0.000001271 17 6 -0.000000538 -0.000002637 -0.000001654 18 6 -0.000000050 -0.000001492 -0.000000925 19 6 0.000000098 0.000001133 0.000000823 20 6 0.000000022 -0.000000854 -0.000000386 21 6 -0.000000754 -0.000001209 -0.000000663 22 6 -0.000000621 -0.000000633 -0.000000260 23 6 -0.000000134 0.000000610 0.000000331 24 6 0.000000770 0.000000955 0.000000485 25 6 0.000000772 0.000000252 0.000000058 26 6 0.000000482 0.000000314 0.000000131 27 6 0.000001329 0.000001417 0.000000540 28 6 0.000001531 0.000001752 0.000000882 29 6 0.000001202 0.000001080 0.000000420 30 6 0.000000576 -0.000000058 -0.000000235 31 6 0.000000108 -0.000000393 -0.000000234 32 1 -0.000003088 0.000003066 0.000002644 33 1 -0.000002321 0.000000764 0.000001029 34 1 0.000000544 0.000000436 0.000000291 35 1 0.000000356 -0.000001940 -0.000001359 36 1 -0.000000689 -0.000003339 -0.000001987 37 1 -0.000001376 -0.000002055 -0.000001064 38 1 -0.000001316 -0.000000914 -0.000000320 39 1 0.000001332 0.000001814 0.000000904 40 1 0.000001302 0.000000650 0.000000081 41 1 0.000001503 0.000001977 0.000000947 42 1 0.000001445 0.000001388 0.000000597 43 1 0.000000212 -0.000000645 -0.000000471 44 1 -0.000001860 -0.000000965 -0.000000330 45 1 -0.000001744 -0.000000646 0.000000018 46 1 0.000002738 -0.000000371 -0.000000868 47 1 0.000002768 -0.000001902 -0.000001860 48 1 0.000002667 -0.000000858 -0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003339 RMS 0.000001388 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 0.000000051 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= -7.50D-11 DEPred=-1.90D-11 R= 3.96D+00 Trust test= 3.96D+00 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-5.18083675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882619D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 -0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 -0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 -0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 -0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A22 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A23 1.87305 -0.00000 0.00000 0.00000 0.00000 1.87305 A24 1.91084 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A25 1.90200 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A26 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A27 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A28 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A29 1.89001 -0.00000 0.00000 0.00000 0.00000 1.89001 A30 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A31 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A32 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A33 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A34 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A37 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A38 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A39 1.98188 -0.00000 0.00000 -0.00000 -0.00000 1.98188 A40 2.15499 0.00000 0.00000 0.00000 0.00000 2.15499 A41 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A44 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A47 2.20901 0.00000 0.00000 -0.00000 -0.00000 2.20901 A48 2.11575 0.00000 0.00000 -0.00000 -0.00000 2.11575 A49 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A50 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A51 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A52 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A53 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A54 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A55 2.10187 -0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A59 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A60 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A61 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A63 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A64 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A65 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A66 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A67 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A68 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A69 2.09388 -0.00000 0.00000 0.00000 0.00000 2.09388 A70 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A71 2.10203 0.00000 0.00000 -0.00000 -0.00000 2.10203 A72 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.11975 -0.00000 0.00000 -0.00000 -0.00000 2.11975 A78 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A79 2.11953 -0.00000 0.00000 -0.00000 -0.00000 2.11953 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05423 0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A84 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14240 -0.00000 0.00000 -0.00000 -0.00000 3.14240 D1 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D2 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D4 -3.10945 -0.00000 0.00000 0.00000 0.00000 -3.10945 D5 1.27563 -0.00000 0.00000 -0.00000 -0.00000 1.27563 D6 -0.83545 0.00000 0.00000 -0.00000 -0.00000 -0.83546 D7 -2.94219 -0.00000 0.00000 -0.00000 -0.00000 -2.94220 D8 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D9 3.06076 -0.00000 0.00000 0.00000 0.00000 3.06076 D10 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D11 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 -0.00000 -0.00000 -3.05313 D13 0.09610 -0.00000 0.00000 -0.00000 -0.00000 0.09609 D14 -1.55951 -0.00000 0.00000 0.00001 0.00001 -1.55950 D15 2.58406 0.00000 0.00000 0.00001 0.00001 2.58407 D16 0.53483 0.00000 0.00000 0.00001 0.00001 0.53485 D17 1.47346 0.00000 0.00000 0.00001 0.00001 1.47347 D18 -0.66616 0.00000 0.00000 0.00002 0.00002 -0.66615 D19 -2.71539 0.00000 0.00000 0.00002 0.00002 -2.71537 D20 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12923 D22 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D25 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D26 -0.00868 -0.00000 0.00000 -0.00000 -0.00000 -0.00869 D27 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D28 0.01489 -0.00000 0.00000 0.00000 0.00000 0.01489 D29 -3.13816 0.00000 0.00000 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0.00000 3.14067 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 -0.00000 -0.00000 -0.00417 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000168 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.837583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995849 7.981721 6.703362 2 9 0 -2.019126 10.795478 2.824706 3 9 0 2.458113 9.483331 0.049527 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084607 11.154927 5.098722 6 7 0 2.103597 10.869116 5.935401 7 7 0 2.711644 12.476446 4.463111 8 7 0 -0.528919 7.361615 6.475421 9 7 0 3.815435 4.270362 11.915543 10 6 0 3.051747 11.688494 5.515756 11 6 0 1.465375 12.105476 4.226610 12 6 0 -0.144992 10.402893 5.142850 13 6 0 -0.085087 9.167211 4.201969 14 6 0 -1.387788 8.320200 4.370313 15 6 0 -1.375312 7.097883 3.445199 16 6 0 -1.519083 7.872600 5.797875 17 6 0 -2.201535 7.295839 8.059982 18 6 0 -0.887851 7.036259 7.763463 19 6 0 3.017120 4.742025 11.213143 20 6 0 0.112478 6.452949 8.663844 21 6 0 -0.089549 6.420101 10.051925 22 6 0 0.857735 5.856864 10.892159 23 6 0 2.035655 5.320763 10.350528 24 6 0 2.253387 5.355760 8.965934 25 6 0 1.296606 5.918270 8.134722 26 6 0 0.059698 9.645613 2.766267 27 6 0 1.200300 9.326770 2.029631 28 6 0 1.345776 9.805292 0.735366 29 6 0 0.387847 10.604200 0.126934 30 6 0 -0.755476 10.928779 0.851346 31 6 0 -0.898597 10.448954 2.144233 32 1 0 4.022041 11.722461 5.992459 33 1 0 0.810986 12.491649 3.458173 34 1 0 0.855568 7.946881 5.349865 35 1 0 -2.243422 8.954071 4.123286 36 1 0 -2.739601 7.103061 8.977558 37 1 0 -0.985840 6.854450 10.483509 38 1 0 0.697927 5.836714 11.965259 39 1 0 3.166179 4.940332 8.551263 40 1 0 1.456532 5.940793 7.062117 41 1 0 1.970601 8.710540 2.476551 42 1 0 0.536255 10.961496 -0.886372 43 1 0 -1.537081 11.549960 0.426747 44 1 0 -0.973300 11.057945 4.870496 45 1 0 -0.280343 10.077082 6.175392 46 1 0 -0.495812 6.482831 3.648751 47 1 0 -2.271329 6.491206 3.599227 48 1 0 -1.345527 7.410960 2.398307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890316 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412415 3.864390 5.493189 2.824619 0.000000 6 N 5.910259 5.165142 6.057194 3.048399 1.349096 7 N 7.602417 5.281118 5.338796 4.407889 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346031 9 N 9.345298 12.619927 13.031489 8.923523 10.065968 10 C 7.191940 5.809732 5.924087 3.986394 2.080445 11 C 6.560654 3.977836 5.030825 3.744490 1.345030 12 C 4.052735 3.006708 5.793418 2.422943 1.442018 13 C 4.016826 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900256 2.441304 3.831318 15 C 3.744722 3.804172 5.649433 2.945057 5.024436 16 C 1.735699 4.199166 7.173287 2.923546 4.247551 17 C 1.715163 6.299909 9.521808 4.943127 5.870294 18 C 2.541923 6.308949 8.757194 4.029345 5.287236 19 C 8.184715 11.505388 12.141614 7.890482 9.068963 20 C 3.980243 7.582666 9.428238 4.687316 5.980279 21 C 4.700863 8.666019 10.766705 6.000064 6.952083 22 C 6.075454 9.886862 11.544485 6.878649 7.853971 23 C 6.760070 10.151441 11.118276 6.680706 7.907176 24 C 6.290420 9.249843 9.827567 5.533096 7.067654 25 C 4.973107 7.935837 8.912303 4.403715 6.056800 26 C 5.254106 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574194 28 C 7.602111 4.082693 1.345856 4.032708 4.574778 29 C 7.847051 3.620509 2.355493 4.945424 5.050490 30 C 6.924631 2.347068 3.613778 4.796094 4.634355 31 C 5.592081 1.355991 4.072803 3.683832 3.627740 32 H 7.984315 6.884014 6.540490 4.705182 3.122399 33 H 6.735184 3.359734 4.835480 4.234698 2.133798 34 H 4.082473 4.770200 5.746513 0.978423 3.226003 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211838 10.601493 6.004569 6.788782 37 H 4.427233 8.675059 11.297779 6.503505 7.195609 38 H 6.777359 10.748090 12.584941 7.897609 8.693806 39 H 7.115854 9.693482 9.665387 5.728349 7.407711 40 H 4.910986 7.321463 7.920174 3.569733 5.583945 41 H 6.562221 4.515097 2.593321 2.247237 3.692668 42 H 8.885881 4.508840 2.598926 5.990174 6.013273 43 H 7.365883 2.559652 4.513849 5.766150 5.371838 44 H 4.112573 2.312553 6.123377 3.364487 2.072793 45 H 3.470340 3.842728 6.736313 2.720304 2.045498 46 H 4.222263 4.647414 5.539231 2.601402 5.140878 47 H 3.518838 4.380668 6.627277 3.931908 5.938105 48 H 4.645733 3.477142 4.927389 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068409 11.139878 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826961 0.000000 11 C 2.203606 1.321642 5.615922 11.226374 2.086229 12 C 2.429332 3.594723 3.342532 9.958026 3.465685 13 C 3.269802 4.340614 2.936963 9.934406 4.233513 14 C 4.597417 5.838521 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157243 10.328865 6.705205 16 C 4.703385 6.393437 1.304071 8.880263 5.960967 17 C 5.984673 7.994716 2.304952 7.760335 7.305168 18 C 5.194359 7.310562 1.376132 6.856445 6.497377 19 C 8.138202 10.270225 6.471681 1.163244 8.984144 20 C 5.559810 7.790014 2.454844 5.389723 6.779431 21 C 6.445882 8.704070 3.724362 4.831495 7.628928 22 C 7.158512 9.412146 4.867716 3.508887 8.229660 23 C 7.090993 9.290986 5.075290 2.592341 8.059495 24 C 6.293144 8.437392 4.238790 3.509740 7.255662 25 C 5.477146 7.648054 2.858158 4.832670 6.575332 26 C 3.964580 4.233876 4.395560 11.256471 4.548122 27 C 4.295326 4.257516 5.159175 11.407780 4.599855 28 C 5.361565 4.785054 6.514159 12.717351 5.413771 29 C 6.062365 5.263817 7.187358 13.814383 6.108311 30 C 5.833136 5.240329 6.663798 13.698328 6.068677 31 C 4.854138 4.745709 5.331746 12.485014 5.339368 32 H 2.100448 2.150474 6.321508 9.521522 1.081604 33 H 3.231117 2.150031 6.100523 12.171416 3.146382 34 H 3.231082 4.974767 1.877823 8.086144 4.341704 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847953 8.886482 3.348828 7.721686 8.157817 37 H 6.807896 9.029032 4.065804 5.637417 8.021762 38 H 7.978732 10.218773 5.828275 3.489238 9.021080 39 H 6.566757 8.585604 4.881135 3.491242 7.400344 40 H 5.096719 7.144571 2.510968 5.648939 6.162143 41 H 4.079312 4.321760 4.904913 10.593072 4.390200 42 H 7.000120 5.970290 8.263760 14.812606 6.916897 43 H 6.638023 5.933150 7.425974 14.616238 6.853798 44 H 3.261437 3.969498 4.054148 10.892013 4.124919 45 H 2.523506 4.200100 2.743277 9.134699 3.759601 46 H 5.587951 6.846486 2.960308 9.582365 6.570374 47 H 6.615420 7.835778 3.473629 10.542389 7.682450 48 H 6.030450 6.810520 4.158382 11.272828 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160557 4.732104 4.781804 3.914735 4.692340 18 C 6.613922 4.330552 4.227248 3.662228 4.346128 19 C 10.268397 8.882165 8.852261 8.889932 9.229545 20 C 7.312348 5.297712 5.226335 4.916486 5.464771 21 C 8.287073 6.321766 6.462865 6.129969 6.764718 22 C 9.156633 7.397729 7.523693 7.324266 7.872982 23 C 9.157506 7.596261 7.556288 7.515288 7.904203 24 C 8.284976 6.770654 6.533834 6.570069 6.832348 25 C 7.320065 5.580444 5.285002 5.210184 5.524696 26 C 3.187390 2.502702 1.520221 2.534739 3.001855 27 C 3.552210 3.558088 2.529177 3.631829 3.688570 28 C 4.182575 4.690994 3.804189 4.784424 4.698678 29 C 4.496914 5.048153 4.346782 5.135738 5.139443 30 C 4.208230 4.366492 3.844374 4.425791 4.667765 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593405 7.550277 33 H 1.080671 2.848672 3.522508 4.802873 5.820033 34 H 4.350573 2.660070 1.921381 2.476194 3.053748 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079449 5.685585 5.840669 4.953335 5.698097 37 H 8.528219 6.466925 6.754108 6.299298 7.053281 38 H 9.988646 8.252623 8.483749 8.258397 8.858911 39 H 8.540179 7.240215 6.881395 7.045742 7.166036 40 H 6.785536 5.114568 4.578953 4.582308 4.737119 41 H 3.852733 3.801176 2.722401 3.875239 3.838499 42 H 5.321140 6.093246 5.431090 6.189598 6.110982 43 H 4.874658 5.049287 4.694473 5.099544 5.381284 44 H 2.731125 1.090579 2.193336 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982835 4.209785 2.771397 2.166148 1.092356 47 H 6.773226 4.712258 3.507700 2.172657 1.092990 48 H 5.769085 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032366 2.500799 3.716956 1.403091 22 C 5.971950 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942772 3.759972 2.451511 2.424577 25 C 4.148297 3.760356 2.481851 3.717580 1.402858 26 C 3.850555 6.217558 5.716515 10.204962 6.706512 27 C 4.869222 7.215421 6.517948 10.423897 7.311292 28 C 6.129577 8.516499 7.877232 11.756440 8.695975 29 C 6.577051 8.976825 8.524916 12.813361 9.496713 30 C 5.864424 8.200839 7.933889 12.644178 9.045525 31 C 4.513502 6.829045 6.574371 11.408200 7.713343 32 H 6.750062 7.912176 7.014554 8.774503 7.084400 33 H 5.677943 7.566265 7.154219 11.183169 8.003301 34 H 2.417685 4.136964 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781652 5.694080 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824536 2.747040 2.727876 4.584582 2.163027 38 H 6.862696 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882358 4.631274 2.673416 3.409659 40 H 3.766228 4.026579 2.681056 4.593855 2.152746 41 H 4.889912 7.112159 6.239023 9.652584 6.843387 42 H 7.644923 10.048371 9.604957 13.828766 10.569447 43 H 6.509402 8.763864 8.638426 13.543821 9.826003 44 H 3.362192 5.082796 4.954848 9.800177 6.064189 45 H 2.556704 3.870137 3.483911 8.044566 4.413733 46 H 2.756316 4.798899 4.170232 8.520043 5.051937 47 H 2.703365 4.533281 4.421760 9.433931 5.597710 48 H 3.435156 5.727177 5.397663 10.191037 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969129 9.001200 8.951522 7.851814 6.651567 27 C 8.629580 9.523760 9.272715 8.061651 6.992803 28 C 10.015885 10.908194 10.631945 9.400231 8.358339 29 C 10.781468 11.774891 11.625483 10.447693 9.322471 30 C 10.267536 11.364184 11.378695 10.293607 9.075451 31 C 8.911667 10.034849 10.111946 9.078063 7.825086 32 H 7.842159 8.271947 7.995012 7.246004 6.760615 33 H 9.008453 9.964271 10.021276 9.128903 8.081785 34 H 5.033257 5.923276 5.770245 4.663021 3.473501 35 H 6.797715 8.063963 8.383911 7.524651 6.151382 36 H 2.939978 4.261400 5.278702 5.289908 4.290113 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149723 1.085122 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150622 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177813 8.955691 8.572884 7.310720 6.345546 42 H 11.860111 12.841121 12.662305 11.464761 10.363030 43 H 11.002493 12.152009 12.249439 11.209527 9.957841 44 H 7.009837 8.164824 8.485270 7.726515 6.497992 45 H 5.332675 6.430657 6.739300 6.041340 4.860191 46 H 6.416356 7.395329 7.257585 6.091045 4.863685 47 H 6.811941 7.961174 8.093214 7.110826 5.799064 48 H 7.819025 8.911515 8.890395 7.765935 6.489641 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515593 5.422690 6.202818 6.990154 7.062977 33 H 3.023753 3.494103 3.862148 3.852098 3.419344 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761176 4.047409 5.008485 5.061357 4.101103 36 H 7.271918 8.291043 9.587809 10.018605 9.198271 37 H 8.272821 9.075221 10.448454 11.099833 10.460965 38 H 9.976799 10.542751 11.928110 12.766011 12.310994 39 H 8.078124 8.101680 9.384559 10.524631 10.513306 40 H 5.842188 6.070948 7.414472 8.425332 8.267203 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973918 4.903728 4.955803 4.027120 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330249 3.685965 4.787275 5.492698 5.259215 47 H 4.009713 4.749344 5.680521 6.003729 5.435136 48 H 2.665282 3.207411 3.967532 4.284916 3.887968 31 32 33 34 35 31 C 0.000000 32 H 6.375213 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428718 4.969354 4.922947 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828067 8.716047 8.491594 5.176624 5.218849 37 H 9.081388 8.303368 9.184876 5.562239 6.814863 38 H 10.966960 9.020315 10.801457 6.945581 8.936777 39 H 9.376426 7.299127 9.407917 4.962581 8.061071 40 H 7.075007 6.415114 7.504589 2.705061 5.604126 41 H 3.371173 5.063762 4.074931 3.175281 4.530897 42 H 3.392059 7.749070 4.614316 6.934011 6.070670 43 H 2.137671 7.868338 3.948384 6.553170 4.571866 44 H 2.794452 5.162732 2.689580 3.640505 2.568622 45 H 4.095213 4.609907 3.795315 2.551382 3.053845 46 H 4.260978 7.304634 6.152229 2.619820 3.063715 47 H 4.434543 8.526435 6.747287 3.867972 2.518158 48 H 3.081186 7.766450 5.620254 3.720715 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324946 0.000000 38 H 4.727218 2.463015 0.000000 39 H 6.303758 4.963536 4.307103 0.000000 40 H 4.756817 4.301845 4.962572 2.478179 0.000000 41 H 8.187374 8.734816 9.995708 7.248863 5.381746 42 H 11.086743 12.184367 13.836688 11.499560 9.446313 43 H 9.712741 11.112612 13.068042 11.481098 9.189810 44 H 5.968994 7.012521 8.966042 8.252789 6.073922 45 H 4.769159 5.426136 7.242948 6.626423 4.572953 46 H 5.815106 6.862372 8.426553 6.310635 3.969448 47 H 5.433239 7.012687 8.901424 7.516274 5.117764 48 H 6.732368 8.112310 9.908609 8.019873 5.635960 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952276 4.506311 0.000000 45 H 4.540442 7.163626 6.065944 1.773425 0.000000 46 H 3.524193 6.456852 6.094370 4.759446 4.398747 47 H 4.917298 6.927237 6.016207 4.914887 4.843465 48 H 3.562545 5.190041 4.588580 4.421625 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9595090182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9051115915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000312 -0.000003074 -0.000001914 2 9 -0.000000525 -0.000001498 -0.000000868 3 9 0.000002206 0.000002852 0.000001381 4 8 0.000000662 0.000000794 0.000000455 5 7 -0.000002057 0.000000676 0.000001085 6 7 -0.000002347 0.000001402 0.000001359 7 7 -0.000002794 0.000002237 0.000002142 8 7 0.000000478 -0.000000970 -0.000000718 9 7 0.000000077 0.000001715 0.000001164 10 6 -0.000002738 0.000002363 0.000002123 11 6 -0.000002467 0.000001120 0.000001179 12 6 -0.000001336 -0.000000152 0.000000128 13 6 0.000000049 -0.000000193 -0.000000079 14 6 0.000000854 -0.000001153 -0.000001085 15 6 0.000002293 -0.000001131 -0.000001283 16 6 0.000000376 -0.000001742 -0.000001080 17 6 -0.000000350 -0.000002691 -0.000001647 18 6 -0.000000020 -0.000001484 -0.000000977 19 6 -0.000000059 0.000001281 0.000000709 20 6 -0.000000020 -0.000000776 -0.000000610 21 6 -0.000000786 -0.000001268 -0.000000594 22 6 -0.000000841 -0.000000565 -0.000000185 23 6 0.000000174 0.000000432 0.000000348 24 6 0.000000768 0.000000980 0.000000491 25 6 0.000000732 0.000000363 -0.000000002 26 6 0.000000582 0.000000261 0.000000012 27 6 0.000001160 0.000001383 0.000000708 28 6 0.000001561 0.000001800 0.000000720 29 6 0.000001176 0.000001056 0.000000459 30 6 0.000000468 -0.000000055 -0.000000078 31 6 0.000000300 -0.000000439 -0.000000441 32 1 -0.000003036 0.000003047 0.000002700 33 1 -0.000002290 0.000000816 0.000001006 34 1 0.000000567 0.000000508 0.000000079 35 1 0.000000399 -0.000001973 -0.000001357 36 1 -0.000000787 -0.000003287 -0.000002005 37 1 -0.000001363 -0.000002122 -0.000001057 38 1 -0.000001335 -0.000000940 -0.000000303 39 1 0.000001351 0.000001851 0.000000889 40 1 0.000001331 0.000000652 0.000000168 41 1 0.000001517 0.000001972 0.000000962 42 1 0.000001466 0.000001389 0.000000568 43 1 0.000000222 -0.000000644 -0.000000459 44 1 -0.000001838 -0.000001039 -0.000000179 45 1 -0.000001727 -0.000000678 -0.000000095 46 1 0.000002792 -0.000000362 -0.000000842 47 1 0.000002802 -0.000001861 -0.000001834 48 1 0.000002668 -0.000000852 -0.000001140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001388 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 0.000000033 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= 3.32D-11 DEPred=-1.84D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.85092516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 -0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 -0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49754 0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 0.00000 0.00000 0.00000 0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 -0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91796 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.035330D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995850 7.981722 6.703364 2 9 0 -2.019125 10.795484 2.824708 3 9 0 2.458104 9.483318 0.049521 4 8 0 1.048857 8.394396 4.501523 5 7 0 1.084612 11.154927 5.098721 6 7 0 2.103598 10.869117 5.935405 7 7 0 2.711656 12.476435 4.463107 8 7 0 -0.528919 7.361619 6.475423 9 7 0 3.815436 4.270365 11.915545 10 6 0 3.051753 11.688489 5.515758 11 6 0 1.465386 12.105469 4.226604 12 6 0 -0.144989 10.402897 5.142850 13 6 0 -0.085088 9.167214 4.201969 14 6 0 -1.387789 8.320205 4.370315 15 6 0 -1.375316 7.097887 3.445201 16 6 0 -1.519084 7.872604 5.797878 17 6 0 -2.201537 7.295839 8.059982 18 6 0 -0.887851 7.036260 7.763464 19 6 0 3.017121 4.742027 11.213145 20 6 0 0.112478 6.452950 8.663845 21 6 0 -0.089563 6.420075 10.051924 22 6 0 0.857722 5.856839 10.892158 23 6 0 2.035655 5.320765 10.350529 24 6 0 2.253400 5.355788 8.965939 25 6 0 1.296619 5.918297 8.134726 26 6 0 0.059697 9.645614 2.766266 27 6 0 1.200295 9.326765 2.029628 28 6 0 1.345770 9.805285 0.735362 29 6 0 0.387841 10.604194 0.126930 30 6 0 -0.755479 10.928778 0.851345 31 6 0 -0.898598 10.448956 2.144233 32 1 0 4.022045 11.722455 5.992464 33 1 0 0.811002 12.491639 3.458162 34 1 0 0.855568 7.946884 5.349864 35 1 0 -2.243422 8.954077 4.123290 36 1 0 -2.739604 7.103060 8.977558 37 1 0 -0.985864 6.854402 10.483507 38 1 0 0.697904 5.836668 11.965256 39 1 0 3.166203 4.940381 8.551269 40 1 0 1.456555 5.940840 7.062123 41 1 0 1.970595 8.710535 2.476547 42 1 0 0.536248 10.961487 -0.886376 43 1 0 -1.537083 11.549961 0.426746 44 1 0 -0.973296 11.057951 4.870498 45 1 0 -0.280340 10.077085 6.175392 46 1 0 -0.495815 6.482836 3.648750 47 1 0 -2.271333 6.491211 3.599232 48 1 0 -1.345534 7.410965 2.398309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890319 0.000000 3 F 8.733501 5.428538 0.000000 4 O 4.623642 4.241397 4.795003 0.000000 5 N 5.412419 3.864391 5.493194 2.824617 0.000000 6 N 5.910261 5.165143 6.057206 3.048400 1.349096 7 N 7.602422 5.281121 5.338800 4.407882 2.190356 8 N 2.553866 5.228754 7.397036 2.729889 4.346031 9 N 9.345299 12.619929 13.031491 8.923526 10.065967 10 C 7.191942 5.809735 5.924099 3.986391 2.080445 11 C 6.560659 3.977837 5.030824 3.744481 1.345030 12 C 4.052740 3.006708 5.793420 2.422942 1.442018 13 C 4.016828 2.878995 4.879608 1.404568 2.474543 14 C 2.853690 2.985715 5.900254 2.441304 3.831318 15 C 3.744719 3.804172 5.649428 2.945058 5.024435 16 C 1.735699 4.199168 7.173286 2.923546 4.247552 17 C 1.715163 6.299912 9.521807 4.943129 5.870299 18 C 2.541923 6.308952 8.757194 4.029347 5.287239 19 C 8.184716 11.505390 12.141616 7.890484 9.068962 20 C 3.980243 7.582669 9.428239 4.687318 5.980280 21 C 4.700862 8.666030 10.766714 6.000075 6.952103 22 C 6.075454 9.886871 11.544494 6.878659 7.853988 23 C 6.760071 10.151443 11.118277 6.680708 7.907176 24 C 6.290422 9.249837 9.827559 5.533089 7.067634 25 C 4.973109 7.935831 8.912293 4.403705 6.056779 26 C 5.254107 2.376366 3.627589 2.356926 2.961220 27 C 6.423441 3.626838 2.351045 2.646226 3.574198 28 C 7.602111 4.082693 1.345856 4.032708 4.574783 29 C 7.847051 3.620508 2.355493 4.945423 5.050495 30 C 6.924632 2.347068 3.613778 4.796094 4.634359 31 C 5.592083 1.355991 4.072803 3.683832 3.627743 32 H 7.984316 6.884017 6.540506 4.705181 3.122399 33 H 6.735191 3.359735 4.835471 4.234688 2.133798 34 H 4.082474 4.770199 5.746512 0.978423 3.226001 35 H 2.858042 2.264378 6.243400 3.360864 4.107435 36 H 2.451462 7.211841 10.601492 6.004571 6.788787 37 H 4.427232 8.675078 11.297796 6.503523 7.195646 38 H 6.777358 10.748104 12.584956 7.897623 8.693833 39 H 7.115856 9.693470 9.665371 5.728334 7.407678 40 H 4.910990 7.321449 7.920155 3.569710 5.583906 41 H 6.562220 4.515097 2.593322 2.247236 3.692671 42 H 8.885881 4.508840 2.598926 5.990174 6.013278 43 H 7.365885 2.559652 4.513849 5.766150 5.371842 44 H 4.112579 2.312554 6.123381 3.364487 2.072794 45 H 3.470345 3.842728 6.736315 2.720303 2.045497 46 H 4.222262 4.647414 5.539223 2.601402 5.140876 47 H 3.518833 4.380670 6.627271 3.931908 5.938104 48 H 4.645730 3.477142 4.927384 3.335229 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418633 6.380603 0.000000 9 N 9.068406 11.139872 7.617361 0.000000 10 C 1.321541 1.358160 5.697717 9.826955 0.000000 11 C 2.203607 1.321642 5.615920 11.226371 2.086229 12 C 2.429331 3.594723 3.342534 9.958028 3.465684 13 C 3.269804 4.340612 2.936964 9.934408 4.233513 14 C 4.597417 5.838519 2.467393 10.020242 5.689193 15 C 5.703169 6.831416 3.157244 10.328868 6.705205 16 C 4.703384 6.393436 1.304071 8.880263 5.960966 17 C 5.984675 7.994720 2.304952 7.760336 7.305170 18 C 5.194359 7.310562 1.376132 6.856446 6.497377 19 C 8.138200 10.270218 6.471682 1.163244 8.984139 20 C 5.559809 7.790013 2.454844 5.389724 6.779429 21 C 6.445903 8.704091 3.724365 4.831495 7.628948 22 C 7.158529 9.412163 4.867718 3.508887 8.229677 23 C 7.090991 9.290981 5.075290 2.592341 8.059490 24 C 6.293121 8.437364 4.238788 3.509740 7.255633 25 C 5.477121 7.648025 2.858156 4.832671 6.575303 26 C 3.964585 4.233876 4.395560 11.256473 4.548126 27 C 4.295335 4.257517 5.159175 11.407783 4.599863 28 C 5.361575 4.785057 6.514159 12.717353 5.413781 29 C 6.062374 5.263823 7.187358 13.814385 6.108321 30 C 5.833142 5.240334 6.663799 13.698330 6.068685 31 C 4.854143 4.745712 5.331747 12.485016 5.339372 32 H 2.100447 2.150474 6.321505 9.521513 1.081604 33 H 3.231117 2.150031 6.100522 12.171413 3.146382 34 H 3.231081 4.974760 1.877824 8.086147 4.341700 35 H 5.084066 6.088948 3.317827 10.925482 6.120038 36 H 6.847955 8.886487 3.348829 7.721688 8.157820 37 H 6.807933 9.029072 4.065809 5.637416 8.021801 38 H 7.978761 10.218804 5.828279 3.489238 9.021111 39 H 6.566718 8.585557 4.881133 3.491243 7.400296 40 H 5.096673 7.144520 2.510964 5.648938 6.162092 41 H 4.079322 4.321759 4.904912 10.593074 4.390207 42 H 7.000130 5.970296 8.263760 14.812609 6.916908 43 H 6.638029 5.933156 7.425975 14.616240 6.853805 44 H 3.261435 3.969500 4.054150 10.892014 4.124919 45 H 2.523503 4.200100 2.743277 9.134699 3.759599 46 H 5.587951 6.846479 2.960310 9.582369 6.570372 47 H 6.615420 7.835775 3.473628 10.542389 7.682448 48 H 6.030454 6.810519 4.158384 11.272832 6.881267 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322336 1.554270 0.000000 14 C 4.742308 2.545382 1.562945 0.000000 15 C 5.809996 3.913925 2.553332 1.532988 0.000000 16 C 5.412310 2.952893 2.505850 1.501839 2.481117 17 C 7.160562 4.732110 4.781806 3.914735 4.692338 18 C 6.613924 4.330556 4.227250 3.662228 4.346127 19 C 10.268394 8.882166 8.852263 8.889933 9.229547 20 C 7.312349 5.297715 5.226337 4.916487 5.464771 21 C 8.287094 6.321784 6.462876 6.129973 6.764716 22 C 9.156650 7.397744 7.523702 7.324269 7.872981 23 C 9.157504 7.596263 7.556290 7.515289 7.904205 24 C 8.284953 6.770642 6.533827 6.570067 6.832353 25 C 7.320041 5.580430 5.284993 5.210182 5.524701 26 C 3.187387 2.502703 1.520221 2.534738 3.001854 27 C 3.552206 3.558090 2.529177 3.631827 3.688566 28 C 4.182574 4.690997 3.804189 4.784422 4.698674 29 C 4.496916 5.048156 4.346782 5.135736 5.139439 30 C 4.208232 4.366493 3.844374 4.425790 4.667762 31 C 3.559315 3.092208 2.557135 3.118707 3.626216 32 H 3.130729 4.452780 5.157874 6.593404 7.550277 33 H 1.080671 2.848672 3.522503 4.802871 5.820027 34 H 4.350566 2.660070 1.921380 2.476194 3.053749 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079455 5.685590 5.840671 4.953335 5.698094 37 H 8.528258 6.466956 6.754126 6.299305 7.053277 38 H 9.988675 8.252645 8.483763 8.258402 8.858908 39 H 8.540140 7.240193 6.881382 7.045738 7.166042 40 H 6.785492 5.114539 4.578934 4.582303 4.737128 41 H 3.852728 3.801178 2.722401 3.875237 3.838495 42 H 5.321142 6.093248 5.431090 6.189596 6.110977 43 H 4.874662 5.049288 4.694473 5.099544 5.381282 44 H 2.731128 1.090579 2.193337 2.813759 4.227907 45 H 3.310540 1.091154 2.181831 2.751613 4.186710 46 H 5.982827 4.209785 2.771396 2.166148 1.092356 47 H 6.773223 4.712259 3.507699 2.172657 1.092990 48 H 5.769081 4.233848 2.815373 2.171937 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726758 6.610505 5.693207 0.000000 20 C 3.590429 2.535700 1.466831 4.226481 0.000000 21 C 4.717021 3.032364 2.500799 3.716956 1.403091 22 C 5.971952 4.410329 3.771841 2.451294 2.424070 23 C 6.314641 5.205893 4.264120 1.429097 2.797384 24 C 5.531963 4.942774 3.759972 2.451511 2.424577 25 C 4.148296 3.760359 2.481851 3.717580 1.402858 26 C 3.850555 6.217560 5.716517 10.204964 6.706514 27 C 4.869221 7.215421 6.517949 10.423899 7.311293 28 C 6.129576 8.516499 7.877232 11.756442 8.695976 29 C 6.577050 8.976826 8.524917 12.813363 9.496714 30 C 5.864424 8.200840 7.933890 12.644180 9.045526 31 C 4.513503 6.829047 6.574373 11.408201 7.713345 32 H 6.750061 7.912176 7.014553 8.774494 7.084397 33 H 5.677944 7.566272 7.154222 11.183166 8.003302 34 H 2.417685 4.136966 3.113553 7.022925 3.710322 35 H 2.120965 4.271891 4.332028 9.781653 5.694080 36 H 3.491738 1.081029 2.215281 6.611521 2.942011 37 H 4.824540 2.747035 2.727877 4.584582 2.163028 38 H 6.862698 5.078100 4.648515 2.672579 3.409082 39 H 6.175031 5.882361 4.631274 2.673416 3.409659 40 H 3.766226 4.026584 2.681057 4.593855 2.152746 41 H 4.889910 7.112158 6.239023 9.652586 6.843387 42 H 7.644922 10.048372 9.604958 13.828768 10.569448 43 H 6.509403 8.763866 8.638428 13.543823 9.826005 44 H 3.362194 5.082802 4.954852 9.800178 6.064192 45 H 2.556705 3.870143 3.483915 8.044567 4.413736 46 H 2.756316 4.798898 4.170233 8.520047 5.051939 47 H 2.703363 4.533276 4.421757 9.433931 5.597707 48 H 3.435156 5.727175 5.397663 10.191041 6.503886 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418455 2.792818 2.411017 1.386637 0.000000 26 C 7.969140 9.001210 8.951524 7.851808 6.651559 27 C 8.629590 9.523770 9.272717 8.061644 6.992794 28 C 10.015895 10.908204 10.631947 9.400224 8.358330 29 C 10.781478 11.774901 11.625485 10.447686 9.322463 30 C 10.267546 11.364194 11.378697 10.293600 9.075443 31 C 8.911678 10.034859 10.111948 9.078057 7.825079 32 H 7.842179 8.271964 7.995005 7.245971 6.760583 33 H 9.008474 9.964289 10.021274 9.128882 8.081764 34 H 5.033268 5.923285 5.770248 4.663015 3.473492 35 H 6.797719 8.063966 8.383912 7.524649 6.151380 36 H 2.939974 4.261398 5.278705 5.289913 4.290119 37 H 1.085477 2.135635 3.391063 3.878362 3.406287 38 H 2.149722 1.085122 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177823 8.955700 8.572886 7.310712 6.345536 42 H 11.860122 12.841131 12.662307 11.464754 10.363022 43 H 11.002504 12.152019 12.249441 11.209520 9.957834 44 H 7.009854 8.164838 8.485272 7.726504 6.497980 45 H 5.332694 6.430672 6.739302 6.041328 4.860176 46 H 6.416355 7.395329 7.257589 6.091052 4.863693 47 H 6.811932 7.961167 8.093214 7.110832 5.799071 48 H 7.819024 8.911515 8.890398 7.765941 6.489646 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391874 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515598 5.422699 6.202831 6.990167 7.062986 33 H 3.023745 3.494093 3.862139 3.852092 3.419341 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761176 4.047408 5.008484 5.061356 4.101102 36 H 7.271919 8.291044 9.587809 10.018606 9.198272 37 H 8.272840 9.075239 10.448472 11.099851 10.460983 38 H 9.976813 10.542765 11.928125 12.766025 12.311008 39 H 8.078110 8.101665 9.384544 10.524617 10.513292 40 H 5.842170 6.070929 7.414453 8.425315 8.267188 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736706 3.973920 4.903732 4.955807 4.027123 45 H 3.453105 4.465717 5.684368 6.108044 5.412635 46 H 3.330246 3.685958 4.787268 5.492692 5.259211 47 H 4.009712 4.749340 5.680516 6.003725 5.435135 48 H 2.665281 3.207408 3.967528 4.284911 3.887965 31 32 33 34 35 31 C 0.000000 32 H 6.375218 0.000000 33 H 2.970133 4.162347 0.000000 34 H 4.428717 4.969351 4.922939 0.000000 35 H 2.821327 7.100268 4.720831 3.481761 0.000000 36 H 7.828068 8.716048 8.491602 5.176626 5.218848 37 H 9.081406 8.303407 9.184914 5.562255 6.814870 38 H 10.966974 9.020347 10.801485 6.945594 8.936782 39 H 9.376413 7.299073 9.407880 4.962568 8.061067 40 H 7.074992 6.415059 7.504549 2.705038 5.604121 41 H 3.371173 5.063771 4.074920 3.175280 4.530896 42 H 3.392059 7.749083 4.614311 6.934010 6.070669 43 H 2.137670 7.868346 3.948384 6.553170 4.571866 44 H 2.794454 5.162732 2.689585 3.640505 2.568624 45 H 4.095214 4.609905 3.795318 2.551380 3.053844 46 H 4.260976 7.304633 6.152220 2.619821 3.063714 47 H 4.434543 8.526434 6.747283 3.867972 2.518159 48 H 3.081184 7.766453 5.620247 3.720717 2.482530 36 37 38 39 40 36 H 0.000000 37 H 2.324934 0.000000 38 H 4.727213 2.463013 0.000000 39 H 6.303765 4.963535 4.307103 0.000000 40 H 4.756826 4.301846 4.962571 2.478179 0.000000 41 H 8.187374 8.734832 9.995722 7.248847 5.381724 42 H 11.086743 12.184385 13.836704 11.499545 9.446296 43 H 9.712742 11.112631 13.068056 11.481085 9.189795 44 H 5.968999 7.012550 8.966064 8.252768 6.073897 45 H 4.769165 5.426169 7.242971 6.626400 4.572923 46 H 5.815105 6.862369 8.426551 6.310645 3.969462 47 H 5.433233 7.012673 8.901413 7.516285 5.117780 48 H 6.732366 8.112309 9.908608 8.019880 5.635968 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461822 5.952279 4.506313 0.000000 45 H 4.540443 7.163627 6.065945 1.773424 0.000000 46 H 3.524186 6.456845 6.094366 4.759446 4.398747 47 H 4.917293 6.927234 6.016206 4.914889 4.843465 48 H 3.562543 5.190036 4.588577 4.421627 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328333 0.0737830 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9593649138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9049674950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2194. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2194. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3112 1498. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000167 -0.000003112 -0.000001987 2 9 -0.000000458 -0.000001527 -0.000000876 3 9 0.000002206 0.000002863 0.000001365 4 8 0.000000647 0.000000789 0.000000350 5 7 -0.000002070 0.000000711 0.000000850 6 7 -0.000002257 0.000001443 0.000001494 7 7 -0.000002834 0.000002199 0.000002094 8 7 0.000000417 -0.000000903 -0.000000749 9 7 0.000000060 0.000001750 0.000001145 10 6 -0.000002736 0.000002343 0.000002074 11 6 -0.000002347 0.000001278 0.000001389 12 6 -0.000001483 -0.000000448 0.000000063 13 6 0.000000171 -0.000000106 -0.000000135 14 6 0.000000759 -0.000001320 -0.000000962 15 6 0.000002374 -0.000001054 -0.000001200 16 6 0.000000349 -0.000001610 -0.000001209 17 6 -0.000000454 -0.000002653 -0.000001667 18 6 -0.000000027 -0.000001500 -0.000000929 19 6 -0.000000120 0.000001275 0.000000641 20 6 0.000000004 -0.000000822 -0.000000476 21 6 -0.000000746 -0.000001233 -0.000000607 22 6 -0.000000585 -0.000000649 -0.000000275 23 6 0.000000015 0.000000524 0.000000390 24 6 0.000000744 0.000000954 0.000000593 25 6 0.000000789 0.000000264 0.000000047 26 6 0.000000514 0.000000287 0.000000085 27 6 0.000001270 0.000001409 0.000000600 28 6 0.000001517 0.000001769 0.000000861 29 6 0.000001215 0.000001071 0.000000413 30 6 0.000000534 -0.000000052 -0.000000180 31 6 0.000000157 -0.000000418 -0.000000274 32 1 -0.000003053 0.000003066 0.000002664 33 1 -0.000002290 0.000000785 0.000001043 34 1 0.000000564 0.000000443 0.000000231 35 1 0.000000367 -0.000001950 -0.000001358 36 1 -0.000000724 -0.000003326 -0.000001981 37 1 -0.000001382 -0.000002065 -0.000001062 38 1 -0.000001333 -0.000000907 -0.000000338 39 1 0.000001314 0.000001830 0.000000888 40 1 0.000001304 0.000000647 0.000000102 41 1 0.000001502 0.000001979 0.000000944 42 1 0.000001450 0.000001390 0.000000587 43 1 0.000000211 -0.000000642 -0.000000471 44 1 -0.000001855 -0.000000994 -0.000000279 45 1 -0.000001737 -0.000000661 -0.000000024 46 1 0.000002753 -0.000000370 -0.000000862 47 1 0.000002780 -0.000001891 -0.000001854 48 1 0.000002667 -0.000000859 -0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000001387 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 0.000000038 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= -1.64D-11 DEPred=-6.04D-12 R= 2.71D+00 Trust test= 2.71D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.91695033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 -0.00000 0.00000 -0.00000 -0.00000 3.28000 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.56245 -0.00000 0.00000 -0.00000 -0.00000 2.56245 R4 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R5 2.65425 0.00000 0.00000 -0.00000 -0.00000 2.65425 R6 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 R7 2.54942 0.00000 0.00000 -0.00000 -0.00000 2.54942 R8 2.54174 0.00000 0.00000 -0.00000 -0.00000 2.54174 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 0.00000 0.00000 2.49754 R13 2.46434 -0.00000 0.00000 0.00000 0.00000 2.46434 R14 2.60051 0.00000 0.00000 -0.00000 -0.00000 2.60051 R15 2.19821 0.00000 0.00000 -0.00000 -0.00000 2.19821 R16 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R17 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R20 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R21 2.95354 0.00000 0.00000 0.00000 0.00000 2.95354 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89693 -0.00000 0.00000 -0.00000 -0.00000 2.89693 R24 2.83806 -0.00000 0.00000 -0.00000 -0.00000 2.83806 R25 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R26 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59180 0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R31 2.77191 0.00000 0.00000 0.00000 0.00000 2.77191 R32 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.65102 0.00000 0.00000 0.00000 0.00000 2.65102 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 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 2.63565 0.00000 0.00000 0.00000 0.00000 2.63565 R44 2.63927 -0.00000 0.00000 -0.00000 -0.00000 2.63927 R45 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62207 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 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 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R51 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A2 1.85156 0.00000 0.00000 0.00000 0.00000 1.85156 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A5 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 A6 1.78608 -0.00000 0.00000 0.00000 0.00000 1.78608 A7 1.78440 0.00000 0.00000 -0.00000 -0.00000 1.78440 A8 1.96157 0.00000 0.00000 -0.00000 -0.00000 1.96157 A9 2.01104 0.00000 0.00000 0.00000 0.00000 2.01104 A10 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A11 2.15079 -0.00000 0.00000 -0.00000 -0.00000 2.15079 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21173 -0.00000 0.00000 0.00000 0.00000 2.21173 A15 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A16 1.90365 -0.00000 0.00000 -0.00000 -0.00000 1.90365 A17 1.86549 -0.00000 0.00000 0.00000 0.00000 1.86549 A18 1.93438 -0.00000 0.00000 -0.00000 -0.00000 1.93438 A19 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A21 1.91713 0.00000 0.00000 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0.00000 3.14067 D85 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D87 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D88 0.01657 0.00000 0.00000 0.00000 0.00000 0.01657 D89 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00417 0.00000 0.00000 0.00000 0.00000 -0.00417 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D100 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D101 -3.10320 0.00000 0.00000 0.00000 0.00000 -3.10320 D102 0.03180 0.00000 0.00000 0.00000 0.00000 0.03181 D103 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 -0.02826 -0.00000 0.00000 -0.00000 -0.00000 -0.02826 D106 3.10191 -0.00000 0.00000 -0.00000 -0.00000 3.10191 D107 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D112 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D113 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D114 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D115 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D121 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D122 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D123 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 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 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.009013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981723 6.703363 2 9 0 -2.019128 10.795476 2.824705 3 9 0 2.458116 9.483335 0.049529 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084605 11.154927 5.098723 6 7 0 2.103595 10.869116 5.935402 7 7 0 2.711640 12.476448 4.463114 8 7 0 -0.528919 7.361613 6.475420 9 7 0 3.815435 4.270361 11.915542 10 6 0 3.051745 11.688495 5.515758 11 6 0 1.465371 12.105478 4.226612 12 6 0 -0.144994 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387788 8.320198 4.370312 15 6 0 -1.375310 7.097881 3.445198 16 6 0 -1.519083 7.872599 5.797874 17 6 0 -2.201534 7.295842 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742023 11.213142 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089545 6.420109 10.051926 22 6 0 0.857740 5.856873 10.892159 23 6 0 2.035655 5.320762 10.350527 24 6 0 2.253382 5.355750 8.965933 25 6 0 1.296602 5.918260 8.134721 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200301 9.326772 2.029632 28 6 0 1.345778 9.805295 0.735368 29 6 0 0.387848 10.604202 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898597 10.448953 2.144233 32 1 0 4.022038 11.722462 5.992461 33 1 0 0.810982 12.491650 3.458175 34 1 0 0.855568 7.946880 5.349864 35 1 0 -2.243422 8.954068 4.123285 36 1 0 -2.739599 7.103065 8.977559 37 1 0 -0.985831 6.854466 10.483510 38 1 0 0.697936 5.836730 11.965260 39 1 0 3.166171 4.940314 8.551261 40 1 0 1.456524 5.940777 7.062115 41 1 0 1.970602 8.710543 2.476552 42 1 0 0.536257 10.961499 -0.886370 43 1 0 -1.537081 11.549960 0.426747 44 1 0 -0.973302 11.057943 4.870496 45 1 0 -0.280345 10.077080 6.175392 46 1 0 -0.495810 6.482830 3.648751 47 1 0 -2.271327 6.491204 3.599225 48 1 0 -1.345524 7.410958 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412411 3.864391 5.493187 2.824620 0.000000 6 N 5.910255 5.165142 6.057191 3.048398 1.349096 7 N 7.602413 5.281119 5.338795 4.407890 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619926 13.031487 8.923523 10.065968 10 C 7.191936 5.809733 5.924085 3.986394 2.080445 11 C 6.560650 3.977836 5.030825 3.744491 1.345030 12 C 4.052731 3.006708 5.793417 2.422943 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744724 3.804171 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299907 9.521808 4.943126 5.870290 18 C 2.541923 6.308948 8.757194 4.029344 5.287234 19 C 8.184714 11.505388 12.141613 7.890481 9.068962 20 C 3.980243 7.582666 9.428238 4.687315 5.980277 21 C 4.700863 8.666016 10.766701 6.000060 6.952075 22 C 6.075454 9.886859 11.544482 6.878646 7.853965 23 C 6.760069 10.151440 11.118275 6.680705 7.907176 24 C 6.290420 9.249845 9.827570 5.533099 7.067660 25 C 4.973107 7.935840 8.912306 4.403718 6.056807 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620508 2.355493 4.945423 5.050489 30 C 6.924630 2.347068 3.613778 4.796094 4.634355 31 C 5.592080 1.355991 4.072803 3.683832 3.627740 32 H 7.984312 6.884015 6.540487 4.705182 3.122399 33 H 6.735180 3.359734 4.835481 4.234699 2.133798 34 H 4.082472 4.770200 5.746513 0.978423 3.226004 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211837 10.601493 6.004568 6.788778 37 H 4.427233 8.675053 11.297773 6.503499 7.195596 38 H 6.777359 10.748085 12.584936 7.897605 8.693795 39 H 7.115853 9.693486 9.665393 5.728355 7.407722 40 H 4.910986 7.321468 7.920180 3.569741 5.583959 41 H 6.562221 4.515097 2.593322 2.247236 3.692666 42 H 8.885881 4.508840 2.598926 5.990174 6.013272 43 H 7.365882 2.559652 4.513849 5.766150 5.371838 44 H 4.112569 2.312553 6.123377 3.364487 2.072793 45 H 3.470336 3.842728 6.736312 2.720304 2.045498 46 H 4.222265 4.647414 5.539233 2.601402 5.140878 47 H 3.518842 4.380667 6.627279 3.931908 5.938105 48 H 4.645735 3.477142 4.927391 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380607 0.000000 9 N 9.068409 11.139879 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826961 0.000000 11 C 2.203606 1.321642 5.615923 11.226375 2.086229 12 C 2.429332 3.594723 3.342533 9.958026 3.465685 13 C 3.269801 4.340615 2.936963 9.934405 4.233513 14 C 4.597417 5.838522 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157243 10.328864 6.705205 16 C 4.703384 6.393437 1.304071 8.880262 5.960967 17 C 5.984669 7.994712 2.304952 7.760334 7.305164 18 C 5.194357 7.310560 1.376132 6.856445 6.497375 19 C 8.138202 10.270225 6.471681 1.163244 8.984145 20 C 5.559808 7.790013 2.454844 5.389723 6.779430 21 C 6.445874 8.704061 3.724361 4.831495 7.628919 22 C 7.158504 9.412138 4.867715 3.508887 8.229652 23 C 7.090992 9.290986 5.075289 2.592341 8.059495 24 C 6.293152 8.437400 4.238790 3.509739 7.255670 25 C 5.477154 7.648062 2.858159 4.832670 6.575340 26 C 3.964579 4.233877 4.395560 11.256470 4.548121 27 C 4.295324 4.257516 5.159176 11.407779 4.599854 28 C 5.361563 4.785053 6.514160 12.717350 5.413769 29 C 6.062363 5.263817 7.187358 13.814382 6.108310 30 C 5.833135 5.240328 6.663798 13.698327 6.068676 31 C 4.854138 4.745709 5.331746 12.485014 5.339367 32 H 2.100447 2.150474 6.321509 9.521522 1.081604 33 H 3.231117 2.150031 6.100524 12.171417 3.146382 34 H 3.231082 4.974768 1.877823 8.086143 4.341704 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847948 8.886477 3.348828 7.721685 8.157812 37 H 6.807882 9.029016 4.065803 5.637417 8.021746 38 H 7.978721 10.218760 5.828275 3.489238 9.021067 39 H 6.566770 8.585619 4.881136 3.491242 7.400359 40 H 5.096735 7.144587 2.510970 5.648938 6.162160 41 H 4.079309 4.321760 4.904913 10.593071 4.390198 42 H 7.000118 5.970289 8.263761 14.812605 6.916896 43 H 6.638023 5.933150 7.425974 14.616237 6.853798 44 H 3.261437 3.969497 4.054148 10.892013 4.124919 45 H 2.523507 4.200100 2.743277 9.134699 3.759601 46 H 5.587950 6.846487 2.960307 9.582363 6.570374 47 H 6.615420 7.835778 3.473628 10.542387 7.682450 48 H 6.030449 6.810521 4.158381 11.272826 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160553 4.732101 4.781802 3.914735 4.692341 18 C 6.613920 4.330550 4.227247 3.662228 4.346128 19 C 10.268397 8.882165 8.852261 8.889931 9.229543 20 C 7.312347 5.297711 5.226335 4.916486 5.464771 21 C 8.287065 6.321761 6.462861 6.129968 6.764719 22 C 9.156626 7.397724 7.523690 7.324265 7.872982 23 C 9.157506 7.596260 7.556287 7.515288 7.904202 24 C 8.284983 6.770658 6.533837 6.570069 6.832345 25 C 7.320072 5.580449 5.285005 5.210185 5.524694 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552210 3.558087 2.529177 3.631829 3.688571 28 C 4.182575 4.690994 3.804189 4.784424 4.698680 29 C 4.496914 5.048153 4.346782 5.135738 5.139444 30 C 4.208230 4.366491 3.844374 4.425791 4.667766 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593404 7.550276 33 H 1.080671 2.848672 3.522509 4.802874 5.820034 34 H 4.350574 2.660071 1.921381 2.476194 3.053748 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079444 5.685581 5.840667 4.953336 5.698099 37 H 8.528205 6.466915 6.754101 6.299296 7.053282 38 H 9.988635 8.252615 8.483744 8.258396 8.858912 39 H 8.540191 7.240223 6.881400 7.045743 7.166032 40 H 6.785550 5.114578 4.578960 4.582309 4.737115 41 H 3.852733 3.801176 2.722401 3.875240 3.838501 42 H 5.321140 6.093245 5.431090 6.189598 6.110983 43 H 4.874659 5.049287 4.694473 5.099544 5.381284 44 H 2.731124 1.090579 2.193336 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769086 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403091 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717579 1.402858 26 C 3.850555 6.217557 5.716515 10.204961 6.706512 27 C 4.869222 7.215420 6.517948 10.423896 7.311292 28 C 6.129577 8.516499 7.877231 11.756439 8.695975 29 C 6.577051 8.976825 8.524915 12.813360 9.496712 30 C 5.864424 8.200838 7.933888 12.644178 9.045524 31 C 4.513502 6.829044 6.574370 11.408199 7.713342 32 H 6.750062 7.912172 7.014553 8.774503 7.084399 33 H 5.677943 7.566261 7.154218 11.183169 8.003300 34 H 2.417685 4.136963 3.113550 7.022922 3.710319 35 H 2.120965 4.271891 4.332028 9.781651 5.694079 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747041 2.727876 4.584582 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673415 3.409659 40 H 3.766228 4.026578 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828765 10.569446 43 H 6.509402 8.763863 8.638425 13.543820 9.826003 44 H 3.362191 5.082793 4.954847 9.800177 6.064188 45 H 2.556703 3.870133 3.483909 8.044566 4.413732 46 H 2.756316 4.798900 4.170232 8.520041 5.051937 47 H 2.703365 4.533284 4.421761 9.433930 5.597710 48 H 3.435156 5.727179 5.397663 10.191036 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969126 9.001197 8.951521 7.851817 6.651570 27 C 8.629576 9.523757 9.272714 8.061654 6.992806 28 C 10.015881 10.908191 10.631945 9.400234 8.358342 29 C 10.781464 11.774888 11.625482 10.447696 9.322474 30 C 10.267532 11.364181 11.378694 10.293609 9.075453 31 C 8.911664 10.034846 10.111945 9.078066 7.825089 32 H 7.842149 8.271939 7.995012 7.246013 6.760624 33 H 9.008446 9.964265 10.021276 9.128909 8.081792 34 H 5.033254 5.923273 5.770245 4.663023 3.473504 35 H 6.797714 8.063962 8.383910 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177810 8.955688 8.572883 7.310722 6.345549 42 H 11.860108 12.841118 12.662305 11.464764 10.363033 43 H 11.002490 12.152006 12.249439 11.209529 9.957844 44 H 7.009832 8.164820 8.485270 7.726519 6.497997 45 H 5.332668 6.430652 6.739300 6.041345 4.860197 46 H 6.416357 7.395329 7.257584 6.091042 4.863682 47 H 6.811943 7.961176 8.093213 7.110823 5.799060 48 H 7.819025 8.911514 8.890394 7.765934 6.489640 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422688 6.202816 6.990153 7.062976 33 H 3.023755 3.494104 3.862149 3.852099 3.419344 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761177 4.047409 5.008486 5.061357 4.101103 36 H 7.271916 8.291043 9.587809 10.018605 9.198270 37 H 8.272815 9.075215 10.448448 11.099827 10.460959 38 H 9.976794 10.542745 11.928105 12.766005 12.310989 39 H 8.078128 8.101685 9.384564 10.524636 10.513310 40 H 5.842195 6.070955 7.414478 8.425338 8.267209 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736703 3.973917 4.903728 4.955803 4.027120 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330250 3.685966 4.787277 5.492699 5.259216 47 H 4.009713 4.749345 5.680522 6.003730 5.435137 48 H 2.665282 3.207412 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375212 0.000000 33 H 2.970138 4.162347 0.000000 34 H 4.428718 4.969354 4.922948 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828065 8.716042 8.491589 5.176623 5.218849 37 H 9.081382 8.303352 9.184863 5.562233 6.814861 38 H 10.966955 9.020301 10.801446 6.945577 8.936776 39 H 9.376430 7.299144 9.407928 4.962586 8.061072 40 H 7.075013 6.415131 7.504602 2.705069 5.604127 41 H 3.371173 5.063760 4.074933 3.175281 4.530898 42 H 3.392059 7.749068 4.614316 6.934011 6.070670 43 H 2.137671 7.868337 3.948384 6.553170 4.571866 44 H 2.794452 5.162732 2.689579 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053845 46 H 4.260979 7.304634 6.152231 2.619819 3.063715 47 H 4.434543 8.526435 6.747288 3.867972 2.518158 48 H 3.081186 7.766449 5.620256 3.720714 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324950 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734810 9.995702 7.248868 5.381753 42 H 11.086742 12.184361 13.836683 11.499564 9.446319 43 H 9.712740 11.112606 13.068037 11.481102 9.189815 44 H 5.968990 7.012511 8.966035 8.252796 6.073931 45 H 4.769155 5.426125 7.242940 6.626431 4.572964 46 H 5.815108 6.862374 8.426554 6.310631 3.969444 47 H 5.433243 7.012691 8.901427 7.516269 5.117758 48 H 6.732370 8.112311 9.908609 8.019870 5.635957 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952275 4.506310 0.000000 45 H 4.540441 7.163625 6.065944 1.773425 0.000000 46 H 3.524194 6.456853 6.094371 4.759446 4.398747 47 H 4.917299 6.927239 6.016207 4.914887 4.843465 48 H 3.562547 5.190042 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9596048638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9052074335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69942.chk" B after Tr= 0.000024 0.000006 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2725 2579. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2201 1151. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26174923 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 -0.000000295 -0.000003067 -0.000001938 2 9 -0.000000498 -0.000001504 -0.000000880 3 9 0.000002207 0.000002850 0.000001379 4 8 0.000000676 0.000000806 0.000000437 5 7 -0.000002049 0.000000789 0.000000991 6 7 -0.000002289 0.000001375 0.000001430 7 7 -0.000002885 0.000002251 0.000002066 8 7 0.000000440 -0.000000966 -0.000000682 9 7 0.000000086 0.000001713 0.000001171 10 6 -0.000002745 0.000002319 0.000002166 11 6 -0.000002428 0.000001119 0.000001194 12 6 -0.000001374 -0.000000219 0.000000103 13 6 0.000000047 -0.000000167 -0.000000091 14 6 0.000000840 -0.000001176 -0.000001053 15 6 0.000002299 -0.000001125 -0.000001274 16 6 0.000000361 -0.000001717 -0.000001127 17 6 -0.000000278 -0.000002706 -0.000001661 18 6 -0.000000019 -0.000001505 -0.000000911 19 6 0.000000030 0.000001223 0.000000782 20 6 -0.000000050 -0.000000759 -0.000000637 21 6 -0.000000755 -0.000001273 -0.000000624 22 6 -0.000000885 -0.000000538 -0.000000177 23 6 0.000000096 0.000000475 0.000000327 24 6 0.000000760 0.000000989 0.000000409 25 6 0.000000709 0.000000363 0.000000033 26 6 0.000000600 0.000000249 0.000000025 27 6 0.000001185 0.000001382 0.000000685 28 6 0.000001535 0.000001802 0.000000746 29 6 0.000001204 0.000001046 0.000000442 30 6 0.000000478 -0.000000050 -0.000000103 31 6 0.000000230 -0.000000418 -0.000000392 32 1 -0.000003030 0.000003054 0.000002696 33 1 -0.000002258 0.000000802 0.000001044 34 1 0.000000559 0.000000492 0.000000103 35 1 0.000000396 -0.000001968 -0.000001359 36 1 -0.000000784 -0.000003291 -0.000002006 37 1 -0.000001371 -0.000002124 -0.000001052 38 1 -0.000001334 -0.000000947 -0.000000306 39 1 0.000001365 0.000001849 0.000000891 40 1 0.000001339 0.000000656 0.000000160 41 1 0.000001514 0.000001973 0.000000958 42 1 0.000001460 0.000001388 0.000000576 43 1 0.000000218 -0.000000643 -0.000000460 44 1 -0.000001842 -0.000001035 -0.000000186 45 1 -0.000001726 -0.000000687 -0.000000070 46 1 0.000002790 -0.000000365 -0.000000845 47 1 0.000002802 -0.000001861 -0.000001835 48 1 0.000002668 -0.000000852 -0.000001144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001388 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 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= 3.82D-11 DEPred=-1.01D-11 R=-3.79D+00 Trust test=-3.79D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00315 0.00352 0.00476 0.00783 Eigenvalues --- 0.00874 0.00999 0.01498 0.01613 0.01655 Eigenvalues --- 0.01811 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02233 Eigenvalues --- 0.02239 0.02243 0.02287 0.02313 0.02443 Eigenvalues --- 0.02490 0.02607 0.03192 0.03479 0.04603 Eigenvalues --- 0.04815 0.04913 0.05164 0.05532 0.05555 Eigenvalues --- 0.05642 0.06049 0.06489 0.06733 0.06949 Eigenvalues --- 0.07491 0.08486 0.08507 0.09427 0.12542 Eigenvalues --- 0.15110 0.15707 0.15781 0.15917 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16057 0.16144 0.16940 0.18412 Eigenvalues --- 0.19403 0.20252 0.20974 0.22026 0.22187 Eigenvalues --- 0.22686 0.22990 0.23441 0.23673 0.23963 Eigenvalues --- 0.24445 0.24756 0.24925 0.24977 0.25041 Eigenvalues --- 0.25181 0.25500 0.25783 0.25861 0.27310 Eigenvalues --- 0.28163 0.29468 0.30214 0.30431 0.30469 Eigenvalues --- 0.31705 0.33375 0.34417 0.34468 0.34549 Eigenvalues --- 0.34661 0.34723 0.34999 0.35001 0.35314 Eigenvalues --- 0.35362 0.35389 0.35422 0.35438 0.35464 Eigenvalues --- 0.35723 0.35948 0.36018 0.36607 0.37164 Eigenvalues --- 0.40444 0.41315 0.42158 0.42324 0.42453 Eigenvalues --- 0.43089 0.43924 0.45374 0.46249 0.46548 Eigenvalues --- 0.46755 0.46955 0.47057 0.47197 0.47453 Eigenvalues --- 0.47875 0.47942 0.49163 0.50084 0.52233 Eigenvalues --- 0.52993 0.54095 0.54431 0.55951 0.59444 Eigenvalues --- 0.64443 0.67593 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.99234624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59882631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28000 0.00000 0.00000 0.00000 0.00000 3.28000 R2 3.24119 0.00000 0.00000 -0.00000 -0.00000 3.24119 R3 2.56245 0.00000 0.00000 0.00000 0.00000 2.56245 R4 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R5 2.65425 0.00000 0.00000 0.00000 0.00000 2.65425 R6 1.84895 -0.00000 0.00000 -0.00000 -0.00000 1.84895 R7 2.54942 -0.00000 0.00000 0.00000 0.00000 2.54942 R8 2.54174 -0.00000 0.00000 0.00000 0.00000 2.54174 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49754 -0.00000 0.00000 -0.00000 -0.00000 2.49754 R13 2.46434 0.00000 0.00000 -0.00000 -0.00000 2.46434 R14 2.60051 -0.00000 0.00000 0.00000 0.00000 2.60051 R15 2.19821 0.00000 0.00000 0.00000 0.00000 2.19821 R16 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R17 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R20 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R21 2.95354 -0.00000 0.00000 -0.00000 -0.00000 2.95354 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R24 2.83806 0.00000 0.00000 0.00000 0.00000 2.83806 R25 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R26 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59180 -0.00000 0.00000 -0.00000 -0.00000 2.59180 R30 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R31 2.77191 -0.00000 0.00000 -0.00000 -0.00000 2.77191 R32 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 R33 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.65102 -0.00000 0.00000 -0.00000 -0.00000 2.65102 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.65119 0.00000 0.00000 0.00000 0.00000 2.65119 R38 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R39 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R40 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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 2.63565 -0.00000 0.00000 -0.00000 -0.00000 2.63565 R44 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R45 2.62207 0.00000 0.00000 0.00000 0.00000 2.62207 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 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 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R51 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 A1 1.56426 -0.00000 0.00000 -0.00000 -0.00000 1.56426 A2 1.85156 -0.00000 0.00000 -0.00000 -0.00000 1.85156 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A5 2.25208 -0.00000 0.00000 0.00000 0.00000 2.25208 A6 1.78608 -0.00000 0.00000 -0.00000 -0.00000 1.78608 A7 1.78440 0.00000 0.00000 0.00000 0.00000 1.78440 A8 1.96157 -0.00000 0.00000 0.00000 0.00000 1.96157 A9 2.01104 -0.00000 0.00000 -0.00000 -0.00000 2.01104 A10 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12133 A11 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A12 1.92761 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21173 -0.00000 0.00000 -0.00000 -0.00000 2.21173 A15 1.94253 -0.00000 0.00000 -0.00000 -0.00000 1.94253 A16 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A17 1.86549 0.00000 0.00000 -0.00000 -0.00000 1.86549 A18 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A19 1.91796 0.00000 0.00000 -0.00000 -0.00000 1.91795 A20 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A21 1.91713 -0.00000 0.00000 -0.00000 -0.00000 1.91713 A22 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A23 1.87305 -0.00000 0.00000 -0.00000 -0.00000 1.87305 A24 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A25 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A26 1.93012 -0.00000 0.00000 -0.00000 -0.00000 1.93012 A27 1.93941 -0.00000 0.00000 0.00000 0.00000 1.93941 A28 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A29 1.89001 -0.00000 0.00000 -0.00000 -0.00000 1.89001 A30 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A31 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A32 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A33 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A34 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A37 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A38 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A39 1.98188 -0.00000 0.00000 0.00000 0.00000 1.98188 A40 2.15499 -0.00000 0.00000 -0.00000 -0.00000 2.15499 A41 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A44 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08367 -0.00000 0.00000 0.00000 0.00000 2.08367 A47 2.20901 0.00000 0.00000 0.00000 0.00000 2.20901 A48 2.11575 -0.00000 0.00000 0.00000 0.00000 2.11575 A49 2.08941 0.00000 0.00000 0.00000 0.00000 2.08942 A50 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A51 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A52 2.09771 -0.00000 0.00000 0.00000 0.00000 2.09771 A53 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A54 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A55 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A59 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A63 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A67 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A68 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A69 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A72 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.11975 0.00000 0.00000 0.00000 0.00000 2.11975 A78 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A79 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A83 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A84 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D2 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10945 0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D6 -0.83545 -0.00000 0.00000 0.00000 0.00000 -0.83545 D7 -2.94220 0.00000 0.00000 0.00000 0.00000 -2.94219 D8 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D9 3.06076 0.00000 0.00000 -0.00000 -0.00000 3.06076 D10 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D11 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D12 -3.05313 -0.00000 0.00000 0.00000 0.00000 -3.05313 D13 0.09609 0.00000 0.00000 0.00000 0.00000 0.09609 D14 -1.55950 -0.00000 0.00000 -0.00001 -0.00001 -1.55950 D15 2.58407 -0.00000 0.00000 -0.00001 -0.00001 2.58406 D16 0.53485 -0.00000 0.00000 -0.00001 -0.00001 0.53484 D17 1.47347 -0.00000 0.00000 -0.00001 -0.00001 1.47346 D18 -0.66615 -0.00000 0.00000 -0.00001 -0.00001 -0.66616 D19 -2.71537 -0.00000 0.00000 -0.00001 -0.00001 -2.71538 D20 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D21 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D26 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D27 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D28 0.01489 -0.00000 0.00000 -0.00000 -0.00000 0.01489 D29 -3.13816 -0.00000 0.00000 0.00000 0.00000 -3.13816 D30 0.93810 -0.00000 0.00000 -0.00000 -0.00000 0.93809 D31 3.06082 0.00000 0.00000 -0.00000 -0.00000 3.06082 D32 -1.10928 -0.00000 0.00000 -0.00000 -0.00000 -1.10928 D33 3.05992 -0.00000 0.00000 0.00000 0.00000 3.05992 D34 -1.10054 0.00000 0.00000 0.00000 0.00000 -1.10054 D35 1.01254 0.00000 0.00000 0.00000 0.00000 1.01254 D36 -1.12491 -0.00000 0.00000 0.00000 0.00000 -1.12491 D37 0.99782 0.00000 0.00000 0.00000 0.00000 0.99782 D38 3.11090 0.00000 0.00000 0.00000 0.00000 3.11090 D39 -1.03829 0.00000 0.00000 -0.00000 -0.00000 -1.03830 D40 1.08110 -0.00000 0.00000 -0.00000 -0.00000 1.08110 D41 -3.13605 0.00000 0.00000 -0.00000 -0.00000 -3.13605 D42 3.13007 0.00000 0.00000 -0.00000 -0.00000 3.13007 D43 -1.03372 -0.00000 0.00000 -0.00000 -0.00000 -1.03372 D44 1.03232 0.00000 0.00000 -0.00000 -0.00000 1.03232 D45 1.03411 -0.00000 0.00000 -0.00000 -0.00000 1.03411 D46 -3.12968 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D47 -1.06364 -0.00000 0.00000 -0.00000 -0.00000 -1.06364 D48 -0.03551 0.00000 0.00000 0.00000 0.00000 -0.03551 D49 -3.13755 0.00000 0.00000 0.00000 0.00000 -3.13755 D50 2.03962 -0.00000 0.00000 0.00000 0.00000 2.03962 D51 -1.06242 -0.00000 0.00000 0.00000 0.00000 -1.06242 D52 -2.14232 0.00000 0.00000 0.00000 0.00000 -2.14232 D53 1.03882 0.00000 0.00000 0.00000 0.00000 1.03882 D54 1.00534 0.00000 0.00000 -0.00000 -0.00000 1.00534 D55 3.10212 0.00000 0.00000 -0.00000 -0.00000 3.10212 D56 -1.08617 0.00000 0.00000 -0.00000 -0.00000 -1.08617 D57 -1.11409 -0.00000 0.00000 -0.00000 -0.00000 -1.11409 D58 0.98269 -0.00000 0.00000 -0.00000 -0.00000 0.98269 D59 3.07759 -0.00000 0.00000 -0.00000 -0.00000 3.07758 D60 3.09145 0.00000 0.00000 -0.00000 -0.00000 3.09145 D61 -1.09496 -0.00000 0.00000 -0.00000 -0.00000 -1.09496 D62 0.99994 0.00000 0.00000 -0.00000 -0.00000 0.99994 D63 2.33861 0.00000 0.00000 0.00000 0.00000 2.33861 D64 -0.80440 0.00000 0.00000 0.00000 0.00000 -0.80440 D65 -1.81010 0.00000 0.00000 0.00000 0.00000 -1.81010 D66 1.33007 0.00000 0.00000 0.00000 0.00000 1.33007 D67 0.27609 0.00000 0.00000 0.00000 0.00000 0.27610 D68 -2.86692 -0.00000 0.00000 0.00000 0.00000 -2.86692 D69 -0.01412 -0.00000 0.00000 0.00000 0.00000 -0.01412 D70 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D71 3.10039 0.00000 0.00000 0.00000 0.00000 3.10040 D72 -0.02877 0.00000 0.00000 0.00000 0.00000 -0.02877 D73 2.85486 0.00000 0.00000 0.00002 0.00002 2.85488 D74 -0.28472 0.00000 0.00000 0.00002 0.00002 -0.28469 D75 -0.29976 0.00000 0.00000 0.00003 0.00003 -0.29973 D76 2.84385 0.00000 0.00000 0.00003 0.00003 2.84388 D77 3.13257 -0.00000 0.00000 0.00000 0.00000 3.13257 D78 -0.02905 0.00000 0.00000 0.00000 0.00000 -0.02905 D79 -0.01103 -0.00000 0.00000 0.00000 0.00000 -0.01103 D80 3.11054 0.00000 0.00000 0.00000 0.00000 3.11054 D81 -3.13596 -0.00000 0.00000 -0.00000 -0.00000 -3.13596 D82 -0.00289 0.00000 0.00000 -0.00000 -0.00000 -0.00289 D83 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00760 D84 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D85 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11492 -0.00000 0.00000 -0.00000 -0.00000 -3.11492 D88 0.01657 -0.00000 0.00000 -0.00000 -0.00000 0.01657 D89 3.13872 -0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D91 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D92 -3.13075 -0.00000 0.00000 -0.00000 -0.00000 -3.13075 D93 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D94 0.00317 -0.00000 0.00000 -0.00000 -0.00000 0.00317 D95 -0.00417 -0.00000 0.00000 0.00000 0.00000 -0.00417 D96 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13311 -0.00000 0.00000 0.00000 0.00000 -3.13311 D99 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D100 0.00480 -0.00000 0.00000 0.00000 0.00000 0.00480 D101 -3.10320 -0.00000 0.00000 -0.00000 -0.00000 -3.10320 D102 0.03181 -0.00000 0.00000 -0.00000 -0.00000 0.03180 D103 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D106 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D107 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D110 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D111 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D112 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D113 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D114 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D115 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D116 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D117 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D118 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D120 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D122 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D123 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 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=-7.117132D-12 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) 1.7357 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7152 -DE/DX = 0.0 ! ! R3 R(2,31) 1.356 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3459 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4046 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9784 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3491 -DE/DX = 0.0 ! ! R8 R(5,11) 1.345 -DE/DX = 0.0 ! ! R9 R(5,12) 1.442 -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) 1.3216 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3041 -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) 1.5629 -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) 1.0931 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0924 -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) 1.4668 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4291 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4031 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4029 -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) 1.3875 -DE/DX = 0.0 ! ! R46 R(27,41) 1.083 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3878 -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) 1.3865 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0849 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.6255 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.0864 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7561 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9698 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.0349 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3346 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2385 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3897 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.224 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5432 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2312 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4436 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8318 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.7229 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.2985 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.0712 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.8849 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.8318 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8907 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7509 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8432 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5943 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.3179 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.4828 -DE/DX = 0.0 ! ! A25 A(12,13,26) 108.9765 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5879 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1201 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.6798 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.2894 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.676 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.4116 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.6144 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.0625 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.5399 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4757 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7388 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5292 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.438 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5533 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.4719 -DE/DX = 0.0 ! ! A41 A(8,16,14) 122.9747 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3814 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8083 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7925 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0439 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.3852 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5671 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2234 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7147 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.0618 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.724 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.19 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0762 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6787 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4283 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8905 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.8897 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9703 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.1397 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6668 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8951 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4378 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7262 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3081 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9638 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3141 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4306 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2186 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9705 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5909 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4375 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.652 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9977 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.3502 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2322 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3148 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.453 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3026 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.44 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2574 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3725 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6986 -DE/DX = 0.0 ! ! A83 A(26,31,30) 122.9259 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.98 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0461 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0347 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.9602 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4335 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1586 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.0884 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.868 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.5753 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5023 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.3687 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.6001 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.8374 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -174.9317 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 5.5058 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.3529 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 148.0559 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.644 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 84.4233 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -38.1679 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -155.5798 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2614 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2914 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0809 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6253 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.4029 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.9443 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4976 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.5764 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8529 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8034 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.7489 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.3722 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.5573 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.3205 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.0562 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.0143 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.4526 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.1708 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.2413 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.49 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.9422 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.6825 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.3399 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.2279 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.1473 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.2502 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.3176 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.9423 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -2.0345 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.7684 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.8616 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.8723 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.7459 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.5202 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.6019 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7383 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.233 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.8326 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.3038 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.3325 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.127 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7366 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2921 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.9927 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.0887 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -103.7111 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.2075 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.8191 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.2623 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8089 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9031 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.6397 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.6484 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.5728 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.3118 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.1734 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.942 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.483 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6643 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6317 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.221 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.6772 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.1657 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4357 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9472 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3936 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8149 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4718 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9495 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8355 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0459 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.411 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3786 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9717 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1817 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2388 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9711 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0057 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.514 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7832 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2749 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.8002 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.8223 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.049 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.6715 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.6194 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.7262 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4196 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.074 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.8789 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0142 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2596 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.6051 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9192 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0383 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.055 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9025 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0307 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9759 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9263 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.019 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.3901 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0342 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5563 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.9122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981723 6.703363 2 9 0 -2.019128 10.795476 2.824705 3 9 0 2.458116 9.483335 0.049529 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084605 11.154927 5.098723 6 7 0 2.103595 10.869116 5.935402 7 7 0 2.711640 12.476448 4.463114 8 7 0 -0.528919 7.361613 6.475420 9 7 0 3.815435 4.270361 11.915542 10 6 0 3.051745 11.688495 5.515758 11 6 0 1.465371 12.105478 4.226612 12 6 0 -0.144994 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387788 8.320198 4.370312 15 6 0 -1.375310 7.097881 3.445198 16 6 0 -1.519083 7.872599 5.797874 17 6 0 -2.201534 7.295842 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742023 11.213142 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089545 6.420109 10.051926 22 6 0 0.857740 5.856873 10.892159 23 6 0 2.035655 5.320762 10.350527 24 6 0 2.253382 5.355750 8.965933 25 6 0 1.296602 5.918260 8.134721 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200301 9.326772 2.029632 28 6 0 1.345778 9.805295 0.735368 29 6 0 0.387848 10.604202 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898597 10.448953 2.144233 32 1 0 4.022038 11.722462 5.992461 33 1 0 0.810982 12.491650 3.458175 34 1 0 0.855568 7.946880 5.349864 35 1 0 -2.243422 8.954068 4.123285 36 1 0 -2.739599 7.103065 8.977559 37 1 0 -0.985831 6.854466 10.483510 38 1 0 0.697936 5.836730 11.965260 39 1 0 3.166171 4.940314 8.551261 40 1 0 1.456524 5.940777 7.062115 41 1 0 1.970602 8.710543 2.476552 42 1 0 0.536257 10.961499 -0.886370 43 1 0 -1.537081 11.549960 0.426747 44 1 0 -0.973302 11.057943 4.870496 45 1 0 -0.280345 10.077080 6.175392 46 1 0 -0.495810 6.482830 3.648751 47 1 0 -2.271327 6.491204 3.599225 48 1 0 -1.345524 7.410958 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733502 5.428538 0.000000 4 O 4.623640 4.241397 4.795003 0.000000 5 N 5.412411 3.864391 5.493187 2.824620 0.000000 6 N 5.910255 5.165142 6.057191 3.048398 1.349096 7 N 7.602413 5.281119 5.338795 4.407890 2.190356 8 N 2.553866 5.228753 7.397037 2.729888 4.346032 9 N 9.345298 12.619926 13.031487 8.923523 10.065968 10 C 7.191936 5.809733 5.924085 3.986394 2.080445 11 C 6.560650 3.977836 5.030825 3.744491 1.345030 12 C 4.052731 3.006708 5.793417 2.422943 1.442018 13 C 4.016825 2.878995 4.879608 1.404568 2.474544 14 C 2.853690 2.985714 5.900257 2.441304 3.831318 15 C 3.744724 3.804171 5.649435 2.945057 5.024436 16 C 1.735699 4.199165 7.173288 2.923546 4.247551 17 C 1.715163 6.299907 9.521808 4.943126 5.870290 18 C 2.541923 6.308948 8.757194 4.029344 5.287234 19 C 8.184714 11.505388 12.141613 7.890481 9.068962 20 C 3.980243 7.582666 9.428238 4.687315 5.980277 21 C 4.700863 8.666016 10.766701 6.000060 6.952075 22 C 6.075454 9.886859 11.544482 6.878646 7.853965 23 C 6.760069 10.151440 11.118275 6.680705 7.907176 24 C 6.290420 9.249845 9.827570 5.533099 7.067660 25 C 4.973107 7.935840 8.912306 4.403718 6.056807 26 C 5.254105 2.376366 3.627590 2.356926 2.961218 27 C 6.423441 3.626838 2.351045 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032708 4.574777 29 C 7.847050 3.620508 2.355493 4.945423 5.050489 30 C 6.924630 2.347068 3.613778 4.796094 4.634355 31 C 5.592080 1.355991 4.072803 3.683832 3.627740 32 H 7.984312 6.884015 6.540487 4.705182 3.122399 33 H 6.735180 3.359734 4.835481 4.234699 2.133798 34 H 4.082472 4.770200 5.746513 0.978423 3.226004 35 H 2.858042 2.264376 6.243402 3.360864 4.107435 36 H 2.451463 7.211837 10.601493 6.004568 6.788778 37 H 4.427233 8.675053 11.297773 6.503499 7.195596 38 H 6.777359 10.748085 12.584936 7.897605 8.693795 39 H 7.115853 9.693486 9.665393 5.728355 7.407722 40 H 4.910986 7.321468 7.920180 3.569741 5.583959 41 H 6.562221 4.515097 2.593322 2.247236 3.692666 42 H 8.885881 4.508840 2.598926 5.990174 6.013272 43 H 7.365882 2.559652 4.513849 5.766150 5.371838 44 H 4.112569 2.312553 6.123377 3.364487 2.072793 45 H 3.470336 3.842728 6.736312 2.720304 2.045498 46 H 4.222265 4.647414 5.539233 2.601402 5.140878 47 H 3.518842 4.380667 6.627279 3.931908 5.938105 48 H 4.645735 3.477142 4.927391 3.335226 5.216807 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380607 0.000000 9 N 9.068409 11.139879 7.617360 0.000000 10 C 1.321541 1.358160 5.697720 9.826961 0.000000 11 C 2.203606 1.321642 5.615923 11.226375 2.086229 12 C 2.429332 3.594723 3.342533 9.958026 3.465685 13 C 3.269801 4.340615 2.936963 9.934405 4.233513 14 C 4.597417 5.838522 2.467392 10.020240 5.689193 15 C 5.703167 6.831420 3.157243 10.328864 6.705205 16 C 4.703384 6.393437 1.304071 8.880262 5.960967 17 C 5.984669 7.994712 2.304952 7.760334 7.305164 18 C 5.194357 7.310560 1.376132 6.856445 6.497375 19 C 8.138202 10.270225 6.471681 1.163244 8.984145 20 C 5.559808 7.790013 2.454844 5.389723 6.779430 21 C 6.445874 8.704061 3.724361 4.831495 7.628919 22 C 7.158504 9.412138 4.867715 3.508887 8.229652 23 C 7.090992 9.290986 5.075289 2.592341 8.059495 24 C 6.293152 8.437400 4.238790 3.509739 7.255670 25 C 5.477154 7.648062 2.858159 4.832670 6.575340 26 C 3.964579 4.233877 4.395560 11.256470 4.548121 27 C 4.295324 4.257516 5.159176 11.407779 4.599854 28 C 5.361563 4.785053 6.514160 12.717350 5.413769 29 C 6.062363 5.263817 7.187358 13.814382 6.108310 30 C 5.833135 5.240328 6.663798 13.698327 6.068676 31 C 4.854138 4.745709 5.331746 12.485014 5.339367 32 H 2.100447 2.150474 6.321509 9.521522 1.081604 33 H 3.231117 2.150031 6.100524 12.171417 3.146382 34 H 3.231082 4.974768 1.877823 8.086143 4.341704 35 H 5.084066 6.088948 3.317827 10.925481 6.120038 36 H 6.847948 8.886477 3.348828 7.721685 8.157812 37 H 6.807882 9.029016 4.065803 5.637417 8.021746 38 H 7.978721 10.218760 5.828275 3.489238 9.021067 39 H 6.566770 8.585619 4.881136 3.491242 7.400359 40 H 5.096735 7.144587 2.510970 5.648938 6.162160 41 H 4.079309 4.321760 4.904913 10.593071 4.390198 42 H 7.000118 5.970289 8.263761 14.812605 6.916896 43 H 6.638023 5.933150 7.425974 14.616237 6.853798 44 H 3.261437 3.969497 4.054148 10.892013 4.124919 45 H 2.523507 4.200100 2.743277 9.134699 3.759601 46 H 5.587950 6.846487 2.960307 9.582363 6.570374 47 H 6.615420 7.835778 3.473628 10.542387 7.682450 48 H 6.030449 6.810521 4.158381 11.272826 6.881264 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742310 2.545381 1.562945 0.000000 15 C 5.810001 3.913924 2.553332 1.532988 0.000000 16 C 5.412310 2.952891 2.505849 1.501838 2.481118 17 C 7.160553 4.732101 4.781802 3.914735 4.692341 18 C 6.613920 4.330550 4.227247 3.662228 4.346128 19 C 10.268397 8.882165 8.852261 8.889931 9.229543 20 C 7.312347 5.297711 5.226335 4.916486 5.464771 21 C 8.287065 6.321761 6.462861 6.129968 6.764719 22 C 9.156626 7.397724 7.523690 7.324265 7.872982 23 C 9.157506 7.596260 7.556287 7.515288 7.904202 24 C 8.284983 6.770658 6.533837 6.570069 6.832345 25 C 7.320072 5.580449 5.285005 5.210185 5.524694 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552210 3.558087 2.529177 3.631829 3.688571 28 C 4.182575 4.690994 3.804189 4.784424 4.698680 29 C 4.496914 5.048153 4.346782 5.135738 5.139444 30 C 4.208230 4.366491 3.844374 4.425791 4.667766 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130729 4.452781 5.157873 6.593404 7.550276 33 H 1.080671 2.848672 3.522509 4.802874 5.820034 34 H 4.350574 2.660071 1.921381 2.476194 3.053748 35 H 4.867978 2.746271 2.170260 1.093125 2.158437 36 H 8.079444 5.685581 5.840667 4.953336 5.698099 37 H 8.528205 6.466915 6.754101 6.299296 7.053282 38 H 9.988635 8.252615 8.483744 8.258396 8.858912 39 H 8.540191 7.240223 6.881400 7.045743 7.166032 40 H 6.785550 5.114578 4.578960 4.582309 4.737115 41 H 3.852733 3.801176 2.722401 3.875240 3.838501 42 H 5.321140 6.093245 5.431090 6.189598 6.110983 43 H 4.874659 5.049287 4.694473 5.099544 5.381284 44 H 2.731124 1.090579 2.193336 2.813758 4.227905 45 H 3.310539 1.091154 2.181831 2.751614 4.186710 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507700 2.172657 1.092990 48 H 5.769086 4.233847 2.815372 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590429 2.535700 1.466831 4.226480 0.000000 21 C 4.717018 3.032367 2.500799 3.716956 1.403091 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205891 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759972 2.451511 2.424577 25 C 4.148297 3.760355 2.481851 3.717579 1.402858 26 C 3.850555 6.217557 5.716515 10.204961 6.706512 27 C 4.869222 7.215420 6.517948 10.423896 7.311292 28 C 6.129577 8.516499 7.877231 11.756439 8.695975 29 C 6.577051 8.976825 8.524915 12.813360 9.496712 30 C 5.864424 8.200838 7.933888 12.644178 9.045524 31 C 4.513502 6.829044 6.574370 11.408199 7.713342 32 H 6.750062 7.912172 7.014553 8.774503 7.084399 33 H 5.677943 7.566261 7.154218 11.183169 8.003300 34 H 2.417685 4.136963 3.113550 7.022922 3.710319 35 H 2.120965 4.271891 4.332028 9.781651 5.694079 36 H 3.491738 1.081029 2.215281 6.611518 2.942009 37 H 4.824535 2.747041 2.727876 4.584582 2.163027 38 H 6.862695 5.078103 4.648515 2.672579 3.409082 39 H 6.175033 5.882357 4.631274 2.673415 3.409659 40 H 3.766228 4.026578 2.681056 4.593855 2.152746 41 H 4.889912 7.112158 6.239023 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828765 10.569446 43 H 6.509402 8.763863 8.638425 13.543820 9.826003 44 H 3.362191 5.082793 4.954847 9.800177 6.064188 45 H 2.556703 3.870133 3.483909 8.044566 4.413732 46 H 2.756316 4.798900 4.170232 8.520041 5.051937 47 H 2.703365 4.533284 4.421761 9.433930 5.597710 48 H 3.435156 5.727179 5.397663 10.191036 6.503884 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411265 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792819 2.411017 1.386637 0.000000 26 C 7.969126 9.001197 8.951521 7.851817 6.651570 27 C 8.629576 9.523757 9.272714 8.061654 6.992806 28 C 10.015881 10.908191 10.631945 9.400234 8.358342 29 C 10.781464 11.774888 11.625482 10.447696 9.322474 30 C 10.267532 11.364181 11.378694 10.293609 9.075453 31 C 8.911664 10.034846 10.111945 9.078066 7.825089 32 H 7.842149 8.271939 7.995012 7.246013 6.760624 33 H 9.008446 9.964265 10.021276 9.128909 8.081792 34 H 5.033254 5.923273 5.770245 4.663023 3.473504 35 H 6.797714 8.063962 8.383910 7.524652 6.151383 36 H 2.939980 4.261401 5.278702 5.289907 4.290112 37 H 1.085477 2.135636 3.391063 3.878363 3.406287 38 H 2.149722 1.085121 2.159416 3.412729 3.877896 39 H 3.878333 3.413025 2.158742 1.085229 2.150621 40 H 3.399861 3.877476 3.396096 2.145172 1.084696 41 H 8.177810 8.955688 8.572883 7.310722 6.345549 42 H 11.860108 12.841118 12.662305 11.464764 10.363033 43 H 11.002490 12.152006 12.249439 11.209529 9.957844 44 H 7.009832 8.164820 8.485270 7.726519 6.497997 45 H 5.332668 6.430652 6.739300 6.041345 4.860197 46 H 6.416357 7.395329 7.257584 6.091042 4.863682 47 H 6.811943 7.961176 8.093213 7.110823 5.799060 48 H 7.819025 8.911514 8.890394 7.765934 6.489640 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409160 1.387540 0.000000 29 C 2.827127 2.431494 1.387831 0.000000 30 C 2.444983 2.789238 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422688 6.202816 6.990153 7.062976 33 H 3.023755 3.494104 3.862149 3.852099 3.419344 34 H 3.192817 3.612048 4.998759 5.878700 5.632393 35 H 2.761177 4.047409 5.008486 5.061357 4.101103 36 H 7.271916 8.291043 9.587809 10.018605 9.198270 37 H 8.272815 9.075215 10.448448 11.099827 10.460959 38 H 9.976794 10.542745 11.928105 12.766005 12.310989 39 H 8.078128 8.101685 9.384564 10.524636 10.513310 40 H 5.842195 6.070955 7.414478 8.425338 8.267209 41 H 2.147055 1.082977 2.149560 3.407603 3.872127 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413150 3.873637 3.383782 2.165571 1.084923 44 H 2.736703 3.973917 4.903728 4.955803 4.027120 45 H 3.453104 4.465715 5.684366 6.108042 5.412634 46 H 3.330250 3.685966 4.787277 5.492699 5.259216 47 H 4.009713 4.749345 5.680522 6.003730 5.435137 48 H 2.665282 3.207412 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375212 0.000000 33 H 2.970138 4.162347 0.000000 34 H 4.428718 4.969354 4.922948 0.000000 35 H 2.821326 7.100268 4.720831 3.481762 0.000000 36 H 7.828065 8.716042 8.491589 5.176623 5.218849 37 H 9.081382 8.303352 9.184863 5.562233 6.814861 38 H 10.966955 9.020301 10.801446 6.945577 8.936776 39 H 9.376430 7.299144 9.407928 4.962586 8.061072 40 H 7.075013 6.415131 7.504602 2.705069 5.604127 41 H 3.371173 5.063760 4.074933 3.175281 4.530898 42 H 3.392059 7.749068 4.614316 6.934011 6.070670 43 H 2.137671 7.868337 3.948384 6.553170 4.571866 44 H 2.794452 5.162732 2.689579 3.640505 2.568623 45 H 4.095213 4.609907 3.795315 2.551382 3.053845 46 H 4.260979 7.304634 6.152231 2.619819 3.063715 47 H 4.434543 8.526435 6.747288 3.867972 2.518158 48 H 3.081186 7.766449 5.620256 3.720714 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324950 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962572 2.478180 0.000000 41 H 8.187373 8.734810 9.995702 7.248868 5.381753 42 H 11.086742 12.184361 13.836683 11.499564 9.446319 43 H 9.712740 11.112606 13.068037 11.481102 9.189815 44 H 5.968990 7.012511 8.966035 8.252796 6.073931 45 H 4.769155 5.426125 7.242940 6.626431 4.572964 46 H 5.815108 6.862374 8.426554 6.310631 3.969444 47 H 5.433243 7.012691 8.901427 7.516269 5.117758 48 H 6.732370 8.112311 9.908609 8.019870 5.635957 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952275 4.506310 0.000000 45 H 4.540441 7.163625 6.065944 1.773425 0.000000 46 H 3.524194 6.456853 6.094371 4.759446 4.398747 47 H 4.917299 6.927239 6.016207 4.914887 4.843465 48 H 3.562547 5.190042 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328334 0.0737829 0.0661682 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01984 -24.77342 -24.76037 -19.19291 -14.46313 Alpha occ. eigenvalues -- -14.39706 -14.39466 -14.37919 -14.36387 -10.30938 Alpha occ. eigenvalues -- -10.30510 -10.30154 -10.30006 -10.27667 -10.27238 Alpha occ. eigenvalues -- -10.26678 -10.26462 -10.26214 -10.26169 -10.25602 Alpha occ. eigenvalues -- -10.25393 -10.24734 -10.24612 -10.24491 -10.24427 Alpha occ. eigenvalues -- -10.23806 -10.23695 -10.23525 -10.23458 -10.23063 Alpha occ. eigenvalues -- -10.20909 -8.03630 -5.98276 -5.97904 -5.97639 Alpha occ. eigenvalues -- -1.25753 -1.24765 -1.10714 -1.06019 -1.01127 Alpha occ. eigenvalues -- -0.93430 -0.92795 -0.90226 -0.90009 -0.86618 Alpha occ. eigenvalues -- -0.84832 -0.83753 -0.82155 -0.79759 -0.78725 Alpha occ. eigenvalues -- -0.77630 -0.75948 -0.75213 -0.69232 -0.67996 Alpha occ. eigenvalues -- -0.66417 -0.64999 -0.64560 -0.64205 -0.62196 Alpha occ. eigenvalues -- -0.61069 -0.60836 -0.57951 -0.57673 -0.55983 Alpha occ. eigenvalues -- -0.55269 -0.55030 -0.53849 -0.53011 -0.51582 Alpha occ. eigenvalues -- -0.50360 -0.49500 -0.49301 -0.48540 -0.47778 Alpha occ. eigenvalues -- -0.47557 -0.47361 -0.46189 -0.45705 -0.45430 Alpha occ. eigenvalues -- -0.44968 -0.44713 -0.44355 -0.43825 -0.43670 Alpha occ. eigenvalues -- -0.42780 -0.42107 -0.41740 -0.41158 -0.39608 Alpha occ. eigenvalues -- -0.39572 -0.39063 -0.39000 -0.38165 -0.37876 Alpha occ. eigenvalues -- -0.37440 -0.36978 -0.36581 -0.35804 -0.35336 Alpha occ. eigenvalues -- -0.34742 -0.34236 -0.31617 -0.31123 -0.30106 Alpha occ. eigenvalues -- -0.29856 -0.29725 -0.29094 -0.28434 -0.27697 Alpha occ. eigenvalues -- -0.26845 -0.25414 -0.24470 Alpha virt. eigenvalues -- -0.06891 -0.03816 -0.02432 -0.01938 -0.00453 Alpha virt. eigenvalues -- 0.00885 0.01110 0.02998 0.03095 0.05501 Alpha virt. eigenvalues -- 0.07992 0.08796 0.09986 0.10239 0.10848 Alpha virt. eigenvalues -- 0.11940 0.12705 0.13376 0.13648 0.14261 Alpha virt. eigenvalues -- 0.15094 0.15147 0.15714 0.16077 0.16942 Alpha virt. eigenvalues -- 0.17169 0.17282 0.17674 0.18173 0.18260 Alpha virt. eigenvalues -- 0.18617 0.19522 0.19880 0.20473 0.21297 Alpha virt. eigenvalues -- 0.22357 0.22799 0.23269 0.23781 0.24600 Alpha virt. eigenvalues -- 0.25130 0.25980 0.26507 0.27049 0.28172 Alpha virt. eigenvalues -- 0.28529 0.29856 0.30248 0.30939 0.31744 Alpha virt. eigenvalues -- 0.32615 0.33152 0.33916 0.34897 0.36396 Alpha virt. eigenvalues -- 0.37083 0.38646 0.39216 0.39887 0.40496 Alpha virt. eigenvalues -- 0.43302 0.43514 0.44617 0.46464 0.47758 Alpha virt. eigenvalues -- 0.48925 0.49452 0.50180 0.50695 0.51388 Alpha virt. eigenvalues -- 0.51887 0.52957 0.53246 0.53295 0.54012 Alpha virt. eigenvalues -- 0.54066 0.54922 0.55291 0.55805 0.56222 Alpha virt. eigenvalues -- 0.56667 0.57161 0.57625 0.58106 0.58582 Alpha virt. eigenvalues -- 0.58637 0.59116 0.59376 0.59966 0.60050 Alpha virt. eigenvalues -- 0.60140 0.60927 0.61322 0.61964 0.62410 Alpha virt. eigenvalues -- 0.63532 0.63780 0.65187 0.65454 0.65838 Alpha virt. eigenvalues -- 0.65884 0.66296 0.67083 0.67812 0.68797 Alpha virt. eigenvalues -- 0.70231 0.70465 0.70966 0.71845 0.72730 Alpha virt. eigenvalues -- 0.73176 0.73879 0.74454 0.75262 0.76836 Alpha virt. eigenvalues -- 0.76937 0.77827 0.78315 0.78563 0.78969 Alpha virt. eigenvalues -- 0.79436 0.79726 0.80040 0.80724 0.81578 Alpha virt. eigenvalues -- 0.82104 0.82259 0.82597 0.82897 0.84038 Alpha virt. eigenvalues -- 0.84201 0.84353 0.85194 0.85471 0.86355 Alpha virt. eigenvalues -- 0.86902 0.87216 0.87947 0.88373 0.88556 Alpha virt. eigenvalues -- 0.89245 0.89637 0.90295 0.90991 0.91979 Alpha virt. eigenvalues -- 0.92462 0.92752 0.93693 0.94450 0.94868 Alpha virt. eigenvalues -- 0.96061 0.96445 0.96692 0.98191 0.99017 Alpha virt. eigenvalues -- 1.00545 1.00832 1.01805 1.02169 1.02451 Alpha virt. eigenvalues -- 1.04365 1.05901 1.06844 1.09272 1.10216 Alpha virt. eigenvalues -- 1.10743 1.11003 1.11739 1.12286 1.13388 Alpha virt. eigenvalues -- 1.13895 1.15396 1.16579 1.17580 1.18142 Alpha virt. eigenvalues -- 1.19104 1.20138 1.20739 1.21040 1.22042 Alpha virt. eigenvalues -- 1.22727 1.23793 1.25116 1.26670 1.27006 Alpha virt. eigenvalues -- 1.28426 1.29115 1.29444 1.30833 1.31009 Alpha virt. eigenvalues -- 1.32755 1.33304 1.34687 1.35207 1.35818 Alpha virt. eigenvalues -- 1.36507 1.36799 1.37283 1.37631 1.37708 Alpha virt. eigenvalues -- 1.38291 1.39141 1.40587 1.40992 1.42281 Alpha virt. eigenvalues -- 1.43219 1.43508 1.44331 1.45642 1.47036 Alpha virt. eigenvalues -- 1.47281 1.48495 1.49408 1.50305 1.50920 Alpha virt. eigenvalues -- 1.51226 1.51991 1.52437 1.54007 1.54630 Alpha virt. eigenvalues -- 1.55918 1.56730 1.59841 1.60742 1.63037 Alpha virt. eigenvalues -- 1.63884 1.66397 1.66806 1.68461 1.69654 Alpha virt. eigenvalues -- 1.70502 1.73430 1.74813 1.75399 1.75931 Alpha virt. eigenvalues -- 1.76542 1.77128 1.77773 1.79094 1.79949 Alpha virt. eigenvalues -- 1.80200 1.80736 1.81734 1.82120 1.83175 Alpha virt. eigenvalues -- 1.83401 1.84485 1.85303 1.85994 1.87033 Alpha virt. eigenvalues -- 1.87335 1.88369 1.88749 1.89973 1.90695 Alpha virt. eigenvalues -- 1.91468 1.92287 1.92633 1.93249 1.93640 Alpha virt. eigenvalues -- 1.94148 1.94253 1.94973 1.95805 1.96297 Alpha virt. eigenvalues -- 1.96513 1.97111 1.97477 1.98166 1.98900 Alpha virt. eigenvalues -- 2.00452 2.00771 2.02522 2.03248 2.05033 Alpha virt. eigenvalues -- 2.05255 2.06206 2.06570 2.07512 2.08055 Alpha virt. eigenvalues -- 2.09529 2.09953 2.10358 2.11103 2.11427 Alpha virt. eigenvalues -- 2.11986 2.13530 2.14626 2.15459 2.16582 Alpha virt. eigenvalues -- 2.17145 2.18378 2.21023 2.22663 2.22897 Alpha virt. eigenvalues -- 2.23284 2.24325 2.25114 2.26474 2.26629 Alpha virt. eigenvalues -- 2.27716 2.28079 2.28820 2.29553 2.30317 Alpha virt. eigenvalues -- 2.30639 2.32127 2.32439 2.32957 2.33565 Alpha virt. eigenvalues -- 2.35227 2.35651 2.36180 2.36933 2.37379 Alpha virt. eigenvalues -- 2.39114 2.39709 2.40250 2.40605 2.41367 Alpha virt. eigenvalues -- 2.41529 2.43738 2.44638 2.45317 2.45561 Alpha virt. eigenvalues -- 2.47704 2.48806 2.49227 2.50000 2.50346 Alpha virt. eigenvalues -- 2.51196 2.51844 2.52515 2.53546 2.54233 Alpha virt. eigenvalues -- 2.56108 2.56872 2.57516 2.57919 2.58713 Alpha virt. eigenvalues -- 2.59244 2.59995 2.61745 2.62427 2.63381 Alpha virt. eigenvalues -- 2.63637 2.64368 2.65418 2.65688 2.65940 Alpha virt. eigenvalues -- 2.67030 2.68712 2.68835 2.70225 2.71282 Alpha virt. eigenvalues -- 2.72225 2.73289 2.74777 2.75428 2.75920 Alpha virt. eigenvalues -- 2.77958 2.78305 2.80125 2.81688 2.82332 Alpha virt. eigenvalues -- 2.83445 2.83546 2.84789 2.86996 2.88426 Alpha virt. eigenvalues -- 2.90212 2.91308 2.92040 2.93885 2.94922 Alpha virt. eigenvalues -- 2.96357 2.97249 3.02716 3.04389 3.05245 Alpha virt. eigenvalues -- 3.06100 3.07052 3.08361 3.09153 3.13443 Alpha virt. eigenvalues -- 3.15126 3.17858 3.18555 3.19543 3.22103 Alpha virt. eigenvalues -- 3.23713 3.25605 3.26838 3.29914 3.33854 Alpha virt. eigenvalues -- 3.36397 3.36987 3.39000 3.40199 3.46366 Alpha virt. eigenvalues -- 3.47735 3.48491 3.49082 3.50404 3.51991 Alpha virt. eigenvalues -- 3.53234 3.58361 3.59798 3.78439 3.79569 Alpha virt. eigenvalues -- 3.84064 3.96515 4.04058 4.06461 4.07749 Alpha virt. eigenvalues -- 4.10802 4.12253 4.13739 4.16140 4.16797 Alpha virt. eigenvalues -- 4.19168 4.23801 4.26980 4.28014 4.31635 Alpha virt. eigenvalues -- 4.34776 4.39927 4.41418 4.43231 4.44853 Alpha virt. eigenvalues -- 4.46923 4.48350 4.53977 4.64562 4.65708 Alpha virt. eigenvalues -- 4.69742 4.76241 4.87740 4.91547 5.31531 Alpha virt. eigenvalues -- 5.78243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.273313 -0.000062 0.000000 -0.000487 -0.000014 -0.000003 2 F -0.000062 9.100091 0.000000 0.000018 -0.000082 -0.000001 3 F 0.000000 0.000000 9.094014 0.000000 -0.000000 -0.000000 4 O -0.000487 0.000018 0.000000 8.245332 -0.003660 0.003560 5 N -0.000014 -0.000082 -0.000000 -0.003660 6.729526 0.289622 6 N -0.000003 -0.000001 -0.000000 0.003560 0.289622 6.794270 7 N -0.000000 -0.000000 0.000000 -0.000060 -0.076807 -0.068425 8 N -0.081381 -0.000000 0.000000 -0.021984 -0.000011 -0.000031 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000407 -0.117114 0.467444 11 C 0.000000 0.000006 -0.000002 0.000743 0.376953 -0.107529 12 C 0.001549 -0.006252 0.000000 -0.059781 0.245712 -0.053226 13 C 0.001187 0.001524 -0.000032 0.231767 -0.055305 -0.002575 14 C -0.056927 -0.007519 0.000000 -0.044580 0.003991 -0.000001 15 C 0.001042 -0.000113 -0.000000 -0.005861 -0.000100 0.000000 16 C 0.313543 0.000279 -0.000000 -0.010698 0.000055 -0.000038 17 C 0.312372 -0.000000 0.000000 -0.000052 0.000000 0.000001 18 C -0.083172 0.000000 0.000000 0.000527 -0.000000 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003347 0.000000 -0.000000 0.000120 -0.000000 -0.000004 21 C 0.000250 -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 0.000033 -0.000000 -0.000000 -0.000154 0.000000 0.000003 26 C -0.000238 -0.060942 0.003601 -0.051582 -0.004761 0.000001 27 C 0.000004 0.002922 -0.037895 -0.008445 0.000645 0.000068 28 C 0.000000 -0.000065 0.284857 0.000775 -0.000023 0.000002 29 C 0.000000 0.002937 -0.042931 -0.000007 0.000022 0.000000 30 C -0.000001 -0.042825 0.003310 -0.000059 0.000001 0.000001 31 C -0.000023 0.280012 0.000109 0.003064 -0.001382 -0.000013 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005372 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0.000000 34 H -0.000000 0.000000 -0.000001 0.001374 -0.000219 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000023 0.000000 36 H 0.001962 -0.000001 0.000000 -0.000005 0.000000 -0.000000 37 H 0.529644 -0.004143 0.000014 -0.000130 0.000000 -0.000000 38 H -0.004143 0.514448 -0.000126 0.000014 -0.000000 0.000000 39 H 0.000014 -0.000126 0.514569 -0.004056 0.000000 -0.000000 40 H -0.000130 0.000014 -0.004056 0.519665 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.505116 -0.000119 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000119 0.514552 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000010 -0.004897 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 -0.001101 0.000101 0.002344 -0.000233 2 F 0.000045 0.014025 0.000132 -0.000005 -0.000003 0.000065 3 F -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003275 -0.002136 0.011757 0.000171 0.000028 5 N 0.000000 -0.033040 -0.032530 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002937 0.004841 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000100 -0.000205 0.000000 0.000000 -0.000000 8 N 0.000000 0.000195 0.002073 0.004646 -0.000262 0.000113 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000222 -0.000035 -0.000000 -0.000000 -0.000000 11 C -0.000005 -0.000916 0.004107 -0.000000 0.000000 0.000001 12 C 0.000006 0.368821 0.378105 0.000442 -0.000070 0.000060 13 C -0.000127 -0.031359 -0.033502 -0.006922 0.004721 -0.008761 14 C -0.000001 0.001107 -0.009205 -0.034160 -0.030792 -0.030391 15 C 0.000001 -0.000120 0.000018 0.386121 0.384903 0.383252 16 C -0.000000 0.000338 0.005040 -0.009441 -0.003505 0.005746 17 C 0.000000 0.000001 -0.000097 -0.000005 -0.000087 0.000001 18 C -0.000000 -0.000015 0.000793 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 0.005294 -0.008659 0.005518 -0.001988 0.000042 0.008235 27 C 0.000215 -0.000109 -0.000091 0.000456 0.000013 0.000153 28 C 0.002801 0.000008 0.000001 0.000001 0.000001 -0.000096 29 C -0.027480 -0.000011 -0.000000 -0.000001 -0.000000 -0.000017 30 C 0.368232 0.000190 0.000000 0.000004 0.000000 -0.000077 31 C -0.030063 -0.000247 0.000139 0.000054 0.000072 0.001223 32 H 0.000000 0.000005 -0.000016 -0.000000 -0.000000 -0.000000 33 H 0.000023 0.000780 -0.000106 -0.000000 0.000000 0.000000 34 H -0.000000 0.000056 0.002346 0.000041 -0.000051 -0.000035 35 H 0.000003 0.000764 0.000162 0.004725 -0.003199 -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 -0.004897 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.512181 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.521771 -0.020201 -0.000014 -0.000001 -0.000006 45 H -0.000000 -0.020201 0.513346 -0.000008 -0.000002 -0.000002 46 H 0.000000 -0.000014 -0.000008 0.541734 -0.026448 -0.025152 47 H -0.000000 -0.000001 -0.000002 -0.026448 0.547635 -0.025639 48 H -0.000001 -0.000006 -0.000002 -0.025152 -0.025639 0.542264 Mulliken charges: 1 1 S 0.343508 2 F -0.300206 3 F -0.303252 4 O -0.594037 5 N -0.283749 6 N -0.288294 7 N -0.520348 8 N -0.535451 9 N -0.533806 10 C 0.182186 11 C 0.273057 12 C -0.114419 13 C 0.240188 14 C -0.174965 15 C -0.376925 16 C 0.064023 17 C -0.397284 18 C 0.272144 19 C 0.281427 20 C 0.060537 21 C -0.154199 22 C -0.115162 23 C 0.040702 24 C -0.111377 25 C -0.143442 26 C -0.048472 27 C -0.182240 28 C 0.355460 29 C -0.185644 30 C -0.182357 31 C 0.329657 32 H 0.160903 33 H 0.184223 34 H 0.356794 35 H 0.170964 36 H 0.207534 37 H 0.161350 38 H 0.174516 39 H 0.174410 40 H 0.168809 41 H 0.178323 42 H 0.171414 43 H 0.173778 44 H 0.180414 45 H 0.182679 46 H 0.153898 47 H 0.150182 48 H 0.152552 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.343508 2 F -0.300206 3 F -0.303252 4 O -0.237243 5 N -0.283749 6 N -0.288294 7 N -0.520348 8 N -0.535451 9 N -0.533806 10 C 0.343089 11 C 0.457280 12 C 0.248674 13 C 0.240188 14 C -0.004001 15 C 0.079708 16 C 0.064023 17 C -0.189750 18 C 0.272144 19 C 0.281427 20 C 0.060537 21 C 0.007151 22 C 0.059353 23 C 0.040702 24 C 0.063033 25 C 0.025367 26 C -0.048472 27 C -0.003917 28 C 0.355460 29 C -0.014230 30 C -0.008579 31 C 0.329657 Electronic spatial extent (au): = 99737.1985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.1928 Y= 0.6646 Z= -2.8285 Tot= 11.5637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.6577 YY= -192.1742 ZZ= -224.6844 XY= -91.9265 XZ= -84.7446 YZ= -5.2154 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5144 YY= 12.9979 ZZ= -19.5123 XY= -91.9265 XZ= -84.7446 YZ= -5.2154 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -293.5004 YYY= -5004.2109 ZZZ= -3773.1486 XYY= -951.9961 XXY= -1655.9835 XXZ= -1196.6140 XZZ= -938.9085 YZZ= -1512.4277 YYZ= -1171.8587 XYZ= -535.3324 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4107.5549 YYYY= -91610.4882 ZZZZ= -56717.0029 XXXY= -2138.9927 XXXZ= -2737.2304 YYYX= -11084.5789 YYYZ= -26620.4312 ZZZX= -11644.3955 ZZZY= -23282.0357 XXYY= -15880.0508 XXZZ= -10691.6892 YYZZ= -21134.5936 XXYZ= -8344.7796 YYXZ= -4751.7162 ZZXY= -5132.9759 N-N= 3.134905207433D+03 E-N=-1.046994098009D+04 KE= 1.781287483366D+03 IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Feb 21 12:16:52 2024. Job cpu time: 1 days 17 hours 43 minutes 50.2 seconds. Elapsed time: 0 days 10 hours 27 minutes 4.6 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 29 Scr= 1